diff --git a/README.md b/README.md index f06ec29..b68fac4 100644 --- a/README.md +++ b/README.md @@ -54,6 +54,99 @@ Baoilleach's results +Karol Langner's results +---------------------- + +**Machine:** Intel Xeon X5650 @2.67 GHz + +**Fancy compiler or maths libraries used when compiling:** Intel libraries in some cases + +### HF + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
QM PackageTime (min)Stepsper stepTotal EHOMOLUMO
Dalton 2011.031251.24-644.675706219317-0.353646170.07433145
GAMESS-US 1 May 2013 (R1)6.8300.23-644.6757056212-0.35360.0744
Molpro 2012.110110.87-644.675705246874-0.2605703-0.074348
NWChem 6.3 (2013-05-28)14190.73-644.67570661-0.35361050.07435040
Orca 2.9.11963.17-644.67570604-0.3536220.074344
+ +### B3LYP + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
QM PackageTime (min)Stepsper stepTotal EHOMOLUMO
Dalton 2011.095233.65-648.1465177870-0.25713095-0.06101129
GAMESS-US 1 May 2013 (R1)93412.27-648.1465175955-0.2567-0.0607
Molpro 2012.145231.93-648.495787701911-0.260808-0.064559
NWChem 6.3 (2013-05-28)42261.6-648.49569417-0.2605703-0.061160
Orca 2.9.12683.25-648.49562135-0.260530-0.064412
+ MY NAME HERE's results ---------------------- diff --git a/kml-dalton-2011.0/b3lyp/aspirin.dal b/kml-dalton-2011.0/b3lyp/aspirin.dal new file mode 100644 index 0000000..6f8e025 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.dal @@ -0,0 +1,7 @@ +**DALTON INPUT +.RUN WAVE FUNCTIONS +.OPTIMIZE +**WAVE FUNCTIONS +.DFT + B3LYP +**END OF DALTON INPUT \ No newline at end of file diff --git a/kml-dalton-2011.0/b3lyp/aspirin.mol b/kml-dalton-2011.0/b3lyp/aspirin.mol new file mode 100644 index 0000000..1a76b57 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.mol @@ -0,0 +1,31 @@ +BASIS +6-31G + Title + Generated by the Dalton Input File Plugin for Avogadro +Atomtypes=5 Angstrom +Charge=6.0 Atoms=7 +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +Charge=8.0 Atoms=3 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +Charge=6.0 Atoms=2 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +Charge=8.0 Atoms=1 +O -1.36167 0.82832 -0.65825 +Charge=1.0 Atoms=8 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-dalton-2011.0/b3lyp/aspirin.out b/kml-dalton-2011.0/b3lyp/aspirin.out new file mode 100644 index 0000000..3580a83 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.out @@ -0,0 +1,8013 @@ + + + **************************************************************************** + *************** DALTON2011 - An electronic structure program *************** + **************************************************************************** + + This is output from DALTON Release Dalton2011 (Rev. 0, July 2011) + ---------------------------------------------------------------------------- + NOTE: + + DALTON is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + an appropriate citation would be: + + "Dalton, a molecular electronic structure program, + Release Dalton2011 (2011), see http://daltonprogram.org" + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Gao Bin, University of Tromsoe, Norway (ECP with Gen1Int) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, SDU - Odense University, Denmark (SOPPA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Helsinki, Finland (CCSD(R12)) + Luca Frediani, University of Tromsoe, Norway (PCM) + Christof Haettig, Ruhr University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Brano Jansik University of Aarhus Denmark (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, University of Tromsoe, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Sheela Kirpekar, SDU - Odense University, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, University of Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, Univ. of Southern Denmark, Denmark (Parallel CI) + Rika Kobayashi, ANU Supercomputer Facility, Australia (DIIS in CC, London in MCSCF) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (QM/MM code) + Henrik Koch, University of Trondheim, Norway (CC module, Cholesky decomposition) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM code) + Christian Neiss, Univ. Erlangen-Nürnberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM code) + Patrick Norman, University of Linkoeping, Sweden (cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Anders Osted, Copenhagen University, Denmark (QM/MM code) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, University of Tromsoe, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C.M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, CNRS/ULP Toulouse, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Arnfinn H. Steindal, University of Tromsoe, Norway (parallel QM/MM) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Mon Jan 6 04:53:40 2014 + Host name : wn448 + + * Work memory size : 207360000 = 1.545 gigabytes. + + * Directories for basis set searches: + 1) /home/langner/qmspeedtest/kml-dalton-2011/b3lyp + 2) /usr/local/dalton/2011/basis + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Chosen parameters for *OPTIMI : + ------------------------------- + + Default 1st order method will be used: BFGS update. + Optimization will be performed in redundant internal coordinates. + Model Hessian will be used as initial Hessian. + The model Hessian parameters of Roland Lindh will be used. + + + Trust region method will be used to control step (default). + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + >>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>> + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Read .mol file to determine number of atoms: + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + No symmetry elements were found. + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: Title + 2: Generated by the Dalton Input File Plugin for Avogadro + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 7 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 2 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 3 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 4 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 1 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 5 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 8 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + "/usr/local/dalton/2011/basis/6-31G" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + Symmetry Independent Centres + ---------------------------- + 8 : 0.00000000 0.00000000 5.71883561 Isotope 1 + 8 : 3.95144317 0.00000000 -2.20849793 Isotope 1 + 8 : 0.99138422 2.91260306 2.86640618 Isotope 1 + 8 : 0.10219381 2.16216878 -1.97618094 Isotope 1 + 6 : 3.71978439 4.45353682 -3.14945415 Isotope 1 + 6 : -3.31766535 -3.84347988 -2.37247030 Isotope 1 + 6 : -3.37851418 -4.60575581 0.14691276 Isotope 1 + 6 : 2.68468284 1.92648656 -2.39437245 Isotope 1 + 6 : -2.13807820 -1.58311859 -3.03180069 Isotope 1 + 6 : -2.26931737 -3.09959577 2.01332625 Isotope 1 + 6 : -0.00359526 0.66786567 3.51445800 Isotope 1 + 6 : -1.00048527 -0.09414850 -1.16264025 Isotope 1 + 6 : -1.07649813 -0.81198757 1.38517479 Isotope 1 + 1 : 5.76101631 4.29586122 -3.44373713 Isotope 1 + 1 : 2.84511778 5.07035197 -4.91473298 Isotope 1 + 1 : -4.18503464 -5.01259262 -3.82206577 Isotope 1 + 1 : -4.29100008 -6.37231731 0.66619277 Isotope 1 + 1 : 3.37981373 5.82939719 -1.64716317 Isotope 1 + 1 : -2.09225099 -0.99031716 -4.99704044 Isotope 1 + 1 : 1.58438379 3.59364075 4.48460368 Isotope 1 + 1 : -2.34562932 -3.72325845 3.97361083 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +Full point group is: C(1) +Represented as: C1 + + + Isotopic Masses + --------------- + + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + O 15.994915 + O 15.994915 + O 15.994915 + C 12.000000 + C 12.000000 + O 15.994915 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + + Total mass: 180.042260 amu + Natural abundance: 89.551 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 5 + Total number of atoms: 21 + + Basis set used is "6-31G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 7 6.0000 22 9 [10s4p|3s2p] + O 3 8.0000 22 9 [10s4p|3s2p] + C 2 6.0000 22 9 [10s4p|3s2p] + O 1 8.0000 22 9 [10s4p|3s2p] + H 8 1.0000 4 2 [4s|2s] + ---------------------------------------------------------------------- + total: 21 94.0000 318 133 + ---------------------------------------------------------------------- + + Threshold for integrals: 1.00D-15 + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 465.853973 0.639976 0.694851 -0.328045 + IB 658.879768 0.153174 0.302990 0.940603 + IC 1003.900338 0.752973 -0.652211 0.087474 + + + Rotational constants + -------------------- + + A B C + + 1084.8443 767.0277 503.4155 MHz + 0.036187 0.025585 0.016792 cm-1 + + +@ Nuclear repulsion energy : 782.661165278018 Hartree + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32928062 ( 82.9% ) + Megabytes written: 502.869 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.58 seconds + >>>> Total wall time used in HERMIT: 13.62 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 73 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -20.686299 -20.685440 -20.684293 -20.683719 -11.364887 + -11.357262 -11.355387 -11.353941 -11.351727 -11.349007 + -11.347607 -11.347253 -11.344149 -2.048467 -1.861079 + -1.851534 -1.569434 -1.481733 -1.424955 -1.386151 + -1.252068 -1.052620 -0.969028 -0.920476 -0.868620 + -0.841874 -0.787271 -0.756904 -0.748634 -0.728702 + -0.697590 -0.666649 -0.642210 -0.610388 -0.596123 + -0.590881 -0.584465 -0.573330 -0.550212 -0.534161 + -0.488981 -0.477522 -0.476171 -0.467060 -0.440136 + -0.421080 -0.385817 -0.289254 -0.270695 -0.244308 + -0.222468 -0.217811 -0.205328 -0.175564 -0.172115 + -0.161438 -0.155184 -0.151004 -0.132114 -0.123593 + -0.121971 -0.121928 -0.120788 -0.117763 -0.116079 + -0.115549 -0.112802 -0.102558 -0.097709 -0.095917 + -0.094684 -0.082601 -0.075879 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Mon Jan 6 04:53:54 2014 + Host name : wn448 + + Title lines from ".mol" input file: + Title + Generated by the Dalton Input File Plugin for Avogadro + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + + Restricted, closed shell Kohn-Sham DFT calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option. + + Wave function specification + ============================ + For the wave function of type : >>> KS-DFT <<< + Number of closed shell electrons 94 + Number of electrons in active shells 0 + Total charge of the molecule 0 + + Spin multiplicity 1 + Total number of symmetries 1 + Reference state symmetry 1 + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + Orbital specifications + ====================== + Abelian symmetry species All | 1 + --- | --- + Occupied SCF orbitals 47 | 47 + Secondary orbitals 86 | 86 + Total number of orbitals 133 | 133 + Number of basis functions 133 | 133 + + Optimization information + ======================== + Number of configurations 1 + Number of orbital rotations 4042 + ------------------------------------------ + Total number of variables 4043 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -68.599133217012 94.0001125446 1.13D-04 + 1 -645.866332457 5.68672D+00 -6.46D+02 1 + Virial theorem: -V/T = 2.007442 + MULPOP C 0.14; C 0.05; C 0.15; C 0.27; C 0.30; C 0.38; C 0.66; O -1.02; O -1.06; O -0.57; + C 0.97; C 1.35; O -0.75; H 0.25; H -0.22; H -0.22; H -0.20; H -0.21; H -0.08; H -0.12; + H -0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.583378749028 94.0000443081 4.43D-05 + 2 -638.144291624 1.08693D+01 7.72D+00 2 + Virial theorem: -V/T = 1.988635 + MULPOP C -1.10; C -0.97; C -0.74; C -0.98; C -1.18; C -1.01; C -1.20; O 3.08; O 2.82; O -0.17; + C -1.22; C -1.43; O 0.64; H 0.44; H 0.47; H 0.41; H 0.42; H 0.43; H 0.42; H 0.45; + H 0.41; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -70.047836661483 94.0000541986 5.42D-05 + 3 -646.948342210 4.33111D+00 -8.80D+00 3 + Virial theorem: -V/T = 1.993516 + MULPOP C 0.02; C 0.23; C 0.03; C 0.27; C -0.73; C 0.67; C 0.29; O -1.18; O -1.04; O -0.38; + C -0.14; C 0.37; O 0.01; H 0.36; H 0.08; H 0.07; H 0.10; H 0.10; H 0.30; H 0.24; + H 0.31; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.596152876480 94.0000493354 4.93D-05 + 4 -648.046236623 1.30668D+00 -1.10D+00 4 + Virial theorem: -V/T = 2.001652 + MULPOP C -0.04; C -0.06; C -0.06; C -0.20; C -0.47; C 0.30; C 0.23; O -0.67; O -0.56; O -0.61; + C 0.69; C 0.76; O -0.78; H 0.37; H 0.14; H 0.14; H 0.13; H 0.16; H 0.20; H 0.17; + H 0.19; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.213596984946 94.0000523392 5.23D-05 + 5 -648.061201321 1.15430D+00 -1.50D-02 5 + Virial theorem: -V/T = 2.006601 + MULPOP C -0.22; C -0.03; C -0.12; C 0.07; C -0.39; C 0.05; C 0.33; O -0.45; O -0.59; O -0.50; + C 0.32; C 0.49; O -0.25; H 0.38; H 0.16; H 0.09; H 0.11; H 0.08; H 0.16; H 0.13; + H 0.16; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.378443837578 94.0000501826 5.02D-05 + 6 -648.129440172 3.64110D-01 -6.82D-02 6 + Virial theorem: -V/T = 2.004457 + MULPOP C -0.10; C -0.09; C -0.10; C -0.09; C -0.48; C 0.20; C 0.20; O -0.46; O -0.33; O -0.52; + C 0.36; C 0.44; O -0.55; H 0.39; H 0.16; H 0.14; H 0.13; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.393417159671 94.0000496595 4.97D-05 + 7 -648.136344299 1.41516D-01 -6.90D-03 7 + Virial theorem: -V/T = 2.004324 + MULPOP C -0.16; C -0.09; C -0.12; C -0.13; C -0.46; C 0.14; C 0.23; O -0.38; O -0.43; O -0.55; + C 0.38; C 0.53; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.15; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.371322446409 94.0000495901 4.96D-05 + 8 -648.137126544 6.54976D-02 -7.82D-04 8 + Virial theorem: -V/T = 2.004621 + MULPOP C -0.17; C -0.10; C -0.12; C -0.11; C -0.45; C 0.12; C 0.23; O -0.41; O -0.39; O -0.53; + C 0.42; C 0.49; O -0.51; H 0.38; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.367623445261 94.0000496607 4.97D-05 + 9 -648.137349182 1.77189D-02 -2.23D-04 9 + Virial theorem: -V/T = 2.004661 + MULPOP C -0.15; C -0.10; C -0.12; C -0.11; C -0.46; C 0.13; C 0.22; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369343644021 94.0000496270 4.96D-05 + 10 -648.137366378 6.85495D-03 -1.72D-05 10 + Virial theorem: -V/T = 2.004642 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.370101030653 94.0000496370 4.96D-05 + 11 -648.137369364 1.46443D-03 -2.99D-06 10 + Virial theorem: -V/T = 2.004631 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369933981524 94.0000496358 4.96D-05 + 12 -648.137369482 6.66186D-04 -1.18D-07 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369945318401 94.0000496358 4.96D-05 + 13 -648.137369510 2.13072D-04 -2.80D-08 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369962857188 94.0000496356 4.96D-05 + 14 -648.137369512 5.95237D-05 -2.22D-09 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369965711357 94.0000496358 4.96D-05 + 15 -648.137369512 3.29710D-05 -1.79D-10 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369964293819 94.0000496357 4.96D-05 + 16 -648.137369512 6.21941D-06 -6.59D-11 10 + + *** DIIS converged in 16 iterations ! + - total time used in SIRFCK : 25.88 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.20442275 -19.20083810 -19.15044027 -19.14680785 -10.33565900 + -10.33210405 -10.26961216 -10.22129795 -10.20836944 -10.20737800 + -10.20504813 -10.20150445 -10.18980183 -1.14224226 -1.12644050 + -1.04615803 -1.03773711 -0.88001166 -0.79048100 -0.78131009 + -0.74470751 -0.68010241 -0.64506114 -0.61069251 -0.58761505 + -0.52956573 -0.50994984 -0.49424818 -0.48964103 -0.47650290 + -0.47221384 -0.46219737 -0.45745950 -0.44826099 -0.41016738 + -0.40695882 -0.40353438 -0.39288672 -0.37887773 -0.36870944 + -0.36508597 -0.32388574 -0.31235068 -0.28737822 -0.28058806 + -0.27202885 -0.26202210 -0.05662285 -0.01606314 -0.00516078 + 0.04677360 0.06716936 + + E(LUMO) : -0.05662285 au (symmetry 1) + - E(HOMO) : -0.26202210 au (symmetry 1) + ------------------------------------------ + gap : 0.20539926 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 174.519 278.588 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.137369512315 + @ Nuclear repulsion: 782.661165278018 + @ Electronic energy: -1430.798534790334 + + @ Final gradient norm: 0.000006219408 + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + (Only coefficients >0.0100 are printed.) + + Molecular orbitals for symmetry species 1 + ------------------------------------------ + + Orbital 43 44 45 46 47 48 49 + 2 C :1s 0.0132 0.0130 0.0023 -0.0015 -0.0024 0.0014 -0.0043 + 3 C :1s 0.0658 0.0328 -0.0058 -0.0081 -0.0128 0.0453 -0.0298 + 4 C :2px 0.0057 -0.0124 0.0511 -0.1839 -0.2156 -0.1833 -0.2705 + 5 C :2py 0.0111 -0.0186 -0.0034 0.1055 0.1177 0.1098 0.1450 + 6 C :2pz -0.0633 0.0362 -0.0191 0.0276 0.0294 0.0241 0.0382 + 7 C :2px 0.0083 -0.0441 0.0364 -0.1186 -0.1562 -0.2189 -0.3562 + 8 C :2py 0.0172 -0.0687 0.0021 0.0669 0.0843 0.1460 0.1880 + 9 C :2pz -0.0689 0.0031 -0.0074 0.0218 0.0257 0.0138 0.0663 + 10 C :1s -0.0203 -0.0049 0.0056 0.0027 -0.0011 -0.0010 0.0018 + 11 C :1s 0.0388 0.0111 -0.0197 -0.0043 0.0004 0.0024 -0.0057 + 12 C :1s 0.1237 -0.0176 -0.0178 -0.0210 0.0240 -0.0020 -0.0077 + 13 C :2px 0.0851 0.0222 -0.0594 0.1857 0.2276 -0.0772 -0.2749 + 14 C :2py 0.0878 0.0067 -0.0075 -0.1211 -0.1221 0.0454 0.1506 + 15 C :2pz 0.0761 0.0381 -0.0087 -0.0393 -0.0295 0.0137 0.0349 + 16 C :2px 0.0379 0.0180 -0.0279 0.1307 0.1680 -0.0936 -0.3760 + 17 C :2py 0.0120 0.0111 0.0050 -0.0813 -0.0945 0.0689 0.1815 + 18 C :2pz 0.0345 -0.0004 -0.0149 -0.0318 -0.0025 0.0019 0.0672 + 21 C :1s -0.0233 -0.0503 0.0123 0.0032 0.0086 -0.0110 0.0047 + 22 C :2px 0.0466 0.0175 0.0414 0.0811 -0.2709 -0.0781 0.2518 + 23 C :2py -0.0008 0.0024 -0.0316 -0.0489 0.1519 0.0436 -0.1413 + 24 C :2pz 0.0400 0.0009 -0.0046 -0.0163 0.0405 0.0108 -0.0377 + 25 C :2px 0.0210 0.0056 0.0317 0.0540 -0.1923 -0.1032 0.3378 + 26 C :2py -0.0139 -0.0066 -0.0186 -0.0299 0.1134 0.0446 -0.1814 + 27 C :2pz 0.0118 -0.0175 -0.0014 -0.0102 0.0265 0.0164 -0.0489 + 28 C :1s 0.0101 -0.0052 -0.0014 -0.0007 0.0010 0.0001 -0.0002 + 29 C :1s -0.0209 0.0101 0.0049 0.0028 -0.0027 0.0006 -0.0004 + 30 C :1s -0.0570 0.0358 0.0057 0.0022 -0.0151 0.0136 -0.0172 + 31 C :2px -0.0007 0.0221 0.0182 0.2727 -0.0517 0.2487 0.0204 + 32 C :2py -0.0784 -0.0075 0.0154 -0.1453 0.0229 -0.1386 -0.0122 + 33 C :2pz -0.0420 0.0029 -0.0071 -0.0378 0.0064 -0.0371 -0.0028 + 34 C :2px -0.0014 0.0208 0.0077 0.1925 -0.0387 0.2944 0.0271 + 35 C :2py -0.0517 0.0054 0.0032 -0.1034 0.0148 -0.1588 -0.0215 + 36 C :2pz -0.0087 0.0063 -0.0072 -0.0281 0.0010 -0.0410 -0.0023 + 37 C :1s 0.0004 -0.0032 -0.0267 -0.0006 -0.0042 0.0017 -0.0050 + 38 C :1s -0.0028 0.0051 0.0435 0.0016 0.0056 -0.0029 0.0056 + 39 C :1s 0.0074 0.0248 0.2353 0.0065 0.0296 -0.0001 0.0535 + 40 C :2px 0.0118 0.0067 -0.0070 0.0007 -0.0100 0.0045 -0.0078 + 41 C :2py 0.0062 -0.0419 -0.1984 -0.0017 -0.0394 0.0162 -0.0259 + 42 C :2pz 0.0006 -0.0012 0.0491 -0.0024 0.0079 -0.0002 0.0051 + 43 C :2px 0.0009 0.0077 0.0074 0.0051 -0.0168 0.0092 -0.0246 + 44 C :2py 0.0028 -0.0419 -0.1535 0.0017 -0.0330 0.0198 -0.0412 + 45 C :2pz -0.0203 0.0012 0.0364 0.0062 0.0097 -0.0206 0.0357 + 46 C :1s 0.0175 -0.0253 0.0074 0.0005 0.0008 0.0006 -0.0019 + 47 C :1s -0.0347 0.0367 -0.0230 -0.0029 -0.0029 0.0011 0.0041 + 48 C :1s -0.1114 0.2740 -0.0515 -0.0019 0.0073 -0.0382 0.0616 + 49 C :2px -0.0265 0.0388 -0.0214 -0.2975 0.0697 0.2044 0.0117 + 50 C :2py -0.0243 0.0831 -0.0301 0.1593 -0.0386 -0.1164 -0.0017 + 51 C :2pz 0.1283 0.1322 -0.0087 0.0200 -0.0081 -0.0238 -0.0111 + 52 C :2px 0.0127 0.0462 0.0036 -0.2202 0.0474 0.2876 -0.0052 + 53 C :2py 0.0430 0.0633 -0.0132 0.1120 -0.0467 -0.1128 -0.0330 + 54 C :2pz 0.1263 0.1843 -0.0019 0.0168 -0.0254 -0.0205 -0.0744 + 56 C :1s 0.0007 -0.0222 -0.0086 0.0022 -0.0059 0.0005 -0.0009 + 57 C :1s 0.0548 0.0215 0.0521 0.0056 -0.0082 -0.0114 -0.0258 + 58 C :2px -0.0604 -0.0173 -0.0521 -0.0741 0.2628 -0.1991 0.2822 + 59 C :2py -0.0175 0.0203 0.0842 0.0551 -0.1743 0.1220 -0.1731 + 60 C :2pz -0.1159 -0.0689 0.0132 0.0223 -0.0357 0.0241 -0.0354 + 61 C :2px -0.0268 -0.0276 -0.0357 -0.0496 0.1883 -0.2311 0.3487 + 62 C :2py -0.0208 -0.0218 0.0145 0.0204 -0.0637 0.0900 -0.1396 + 63 C :2pz 0.0370 -0.0304 0.0172 0.0054 -0.0303 0.0484 -0.1150 + 65 O :1s 0.0029 -0.0107 0.0023 0.0012 0.0000 -0.0004 0.0006 + 66 O :1s -0.0175 0.0302 -0.0059 0.0033 -0.0050 -0.0052 -0.0150 + 67 O :2px -0.0155 0.2785 -0.0609 0.1682 -0.0241 -0.2435 0.0260 + 68 O :2py -0.0129 0.4926 -0.0983 -0.1250 0.0008 0.1222 -0.0148 + 69 O :2pz 0.0564 0.1260 -0.0250 -0.0430 0.0048 0.0386 -0.0027 + 70 O :2px -0.0091 0.1819 -0.0420 0.1252 -0.0191 -0.2383 0.0192 + 71 O :2py -0.0082 0.3222 -0.0675 -0.0906 0.0022 0.1191 -0.0088 + 72 O :2pz 0.0390 0.0697 -0.0143 -0.0311 0.0055 0.0383 0.0045 + 74 O :1s 0.0003 -0.0038 -0.0100 0.0051 -0.0161 0.0028 -0.0053 + 75 O :1s 0.0055 0.0033 0.0320 0.0034 -0.0020 -0.0032 0.0076 + 76 O :2px -0.0813 -0.0924 -0.4422 0.0047 -0.0801 0.0087 -0.0332 + 77 O :2py -0.0776 -0.0717 -0.3326 -0.0090 -0.0089 -0.0059 -0.0166 + 78 O :2pz -0.3422 0.0286 0.1649 0.0492 0.0053 -0.0013 -0.1324 + 79 O :2px -0.0586 -0.0604 -0.2973 0.0048 -0.0616 0.0132 -0.0384 + 80 O :2py -0.0544 -0.0455 -0.2080 -0.0046 -0.0082 -0.0042 -0.0129 + 81 O :2pz -0.2493 0.0190 0.1091 0.0334 0.0029 0.0059 -0.1283 + 82 O :1s 0.0167 0.0091 -0.0014 -0.0013 0.0017 -0.0013 0.0005 + 83 O :1s -0.0425 -0.0052 0.0011 0.0025 -0.0043 0.0029 -0.0017 + 84 O :1s -0.0519 -0.2037 0.0360 0.0121 -0.0060 0.0134 0.0003 + 85 O :2px 0.0479 0.0591 -0.0127 0.0153 -0.0227 -0.1552 -0.0113 + 86 O :2py -0.0490 0.1862 -0.0421 -0.0171 0.0051 0.0753 0.0058 + 87 O :2pz 0.0792 -0.1845 0.0395 0.0047 0.0144 0.0223 0.0030 + 88 O :2px 0.0272 0.0594 -0.0132 0.0103 -0.0165 -0.1485 0.0030 + 89 O :2py -0.0426 0.1776 -0.0359 -0.0139 0.0046 0.0696 0.0013 + 90 O :2pz 0.0388 -0.1568 0.0375 0.0058 0.0065 0.0266 0.0012 + 92 C :1s 0.0236 0.0205 -0.0106 -0.0042 0.0005 -0.0011 0.0011 + 93 C :1s -0.0174 -0.0261 -0.0190 -0.0060 0.0222 -0.0182 0.0552 + 94 C :2px -0.0137 -0.0177 0.0051 0.0065 0.0097 0.2941 -0.0087 + 95 C :2py -0.0060 -0.0291 0.0117 0.0012 -0.0042 -0.1448 0.0048 + 96 C :2pz -0.0556 -0.0294 0.0145 0.0071 -0.0045 -0.0424 -0.0012 + 97 C :2px 0.0018 0.1110 -0.0126 0.0084 -0.0049 0.2240 -0.0324 + 98 C :2py -0.0005 0.2196 -0.0287 -0.0135 -0.0052 -0.1126 -0.0094 + 99 C :2pz 0.0471 0.0129 0.0077 -0.0063 -0.0021 -0.0207 -0.0003 + 100 C :1s -0.0013 -0.0043 -0.0207 -0.0046 0.0140 -0.0134 0.0211 + 101 C :1s 0.0077 0.0036 0.0480 0.0128 -0.0403 0.0375 -0.0474 + 102 C :1s -0.0048 0.0365 0.0830 0.0151 -0.0494 0.0766 -0.1741 + 103 C :2px -0.0283 -0.0076 -0.0145 -0.0242 0.1005 -0.0631 0.1138 + 104 C :2py -0.0231 0.0127 0.0805 0.0057 0.0118 -0.0064 0.0362 + 105 C :2pz -0.0677 -0.0065 -0.0160 0.0196 -0.0135 -0.0131 0.1374 + 106 C :2px -0.0125 -0.0521 -0.2021 -0.0081 -0.0020 -0.0368 0.0853 + 107 C :2py -0.0070 -0.0091 -0.0356 -0.0043 0.0088 -0.0124 0.0256 + 108 C :2pz -0.0367 0.0139 0.0426 0.0030 -0.0011 -0.0007 0.1464 + 109 O :1s -0.0003 0.0075 0.0177 0.0060 -0.0189 0.0095 -0.0143 + 110 O :1s 0.0014 -0.0149 -0.0206 -0.0133 0.0458 -0.0206 0.0300 + 111 O :1s 0.0059 -0.0579 -0.2187 -0.0253 0.0507 -0.0498 0.0901 + 112 O :2px 0.0972 -0.0370 -0.1906 0.0170 -0.1203 0.0301 -0.0381 + 113 O :2py 0.1400 0.0212 0.0610 -0.0451 0.1444 -0.0426 0.0357 + 114 O :2pz 0.4618 -0.0185 0.0089 -0.0302 0.0250 0.0051 -0.0618 + 115 O :2px 0.0672 -0.0457 -0.2064 0.0114 -0.0903 0.0174 -0.0160 + 116 O :2py 0.0964 0.0205 0.0563 -0.0349 0.1173 -0.0462 0.0486 + 117 O :2pz 0.3443 -0.0026 0.0136 -0.0216 0.0168 0.0056 -0.0624 + 118 H :1s 0.0386 -0.0040 -0.0002 -0.0009 0.0039 -0.0031 -0.0013 + 119 H :1s 0.0307 0.0621 -0.0185 -0.0062 0.0033 -0.0085 -0.0002 + 120 H :1s -0.0441 0.0111 -0.0093 0.0023 -0.0008 -0.0015 0.0021 + 121 H :1s -0.0297 -0.0440 0.0005 0.0041 0.0001 0.0041 0.0026 + 122 H :1s -0.0188 -0.0253 -0.0069 0.0028 0.0013 -0.0021 0.0018 + 123 H :1s -0.0443 -0.0337 -0.0099 0.0023 0.0113 -0.0138 0.0144 + 124 H :1s -0.0074 -0.0121 0.0097 0.0021 -0.0008 0.0004 0.0004 + 126 H :1s 0.0519 0.0028 -0.0085 -0.0044 0.0023 0.0007 -0.0003 + 127 H :1s 0.0585 0.0034 -0.0136 -0.0056 0.0027 0.0014 0.0006 + 128 H :1s 0.0064 -0.0175 -0.0485 -0.0033 -0.0088 0.0056 -0.0272 + 129 H :1s 0.0251 0.0033 -0.0731 -0.0116 -0.0055 0.0028 -0.0676 + 130 H :1s 0.0081 0.0097 0.0213 0.0020 -0.0051 0.0041 -0.0076 + 131 H :1s 0.0072 0.0002 -0.0322 -0.0011 -0.0057 0.0058 -0.0160 + 132 H :1s -0.0098 -0.0082 -0.0506 0.0021 -0.0052 -0.0059 0.0293 + 133 H :1s -0.0407 -0.0069 -0.0693 0.0054 -0.0025 -0.0272 0.0822 + + + + >>>> Total CPU time used in SIRIUS : 174.92 seconds + >>>> Total wall time used in SIRIUS : 279.06 seconds + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.000000 0.000000 0.000000 + + Center of mass gauge origin : 0.000000 0.000000 0.000000 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:00:47 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.2693173727 -3.0995957703 2.0133262459 + C -2.1380782019 -1.5831185937 -3.0318006949 + C -3.3785141822 -4.6057558106 0.1469127633 + C -3.3176653515 -3.8434798764 -2.3724702988 + C 3.7197843911 4.4535368151 -3.1494541475 + C -1.0764981326 -0.8119875692 1.3851747936 + C -1.0004852660 -0.0941485046 -1.1626402505 + O 0.0000000000 0.0000000000 5.7188356089 + O 3.9514431735 0.0000000000 -2.2084979336 + O 0.9913842227 2.9126030559 2.8664061772 + C -0.0035952573 0.6678656687 3.5144579990 + C 2.6846828380 1.9264865551 -2.3943724504 + O 0.1021938101 2.1621687821 -1.9761809379 + H 1.5843837935 3.5936407512 4.4846036843 + H -2.3456293192 -3.7232584549 3.9736108315 + H -2.0922509879 -0.9903171558 -4.9970404374 + H -4.2910000795 -6.3723173112 0.6661927728 + H -4.1850346385 -5.0125926249 -3.8220657653 + H 3.3798137343 5.8293971899 -1.6471631713 + H 5.7610163080 4.2958612248 -3.4437371299 + H 2.8451177844 5.0703519748 -4.9147329753 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -648.1373695123 au (Hartrees) + -17636.71498263 eV + -1701684.4013 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3134488767 au + Mass-velocity correction: -1.6506707594 au + + Total relativistic correction: -0.3372218827 au (0.0520%) + Non-relativistic + relativistic energy: -648.4745913950 au + + + + + Molecular gradient (au) + ----------------------- + + C 0.0053116038 0.0087229231 0.0013759298 + C -0.0010150400 0.0000296805 -0.0003383617 + C -0.0000289128 0.0025714075 -0.0078619786 + C 0.0019420333 0.0015362278 0.0040425719 + C -0.0093969758 0.0009352867 0.0008190414 + C -0.0008810780 0.0001182232 -0.0087081547 + C 0.0242872373 0.0129401813 0.0052685758 + O 0.0024360974 0.0147354047 -0.0335881734 + O 0.0088138539 0.0104239990 -0.0044389651 + O -0.0123642950 -0.0219892820 0.0004950550 + C 0.0139042127 0.0184964123 0.0333485137 + C -0.0234701925 -0.0306799159 0.0098898608 + O -0.0064130212 0.0101611128 -0.0007167154 + H -0.0058453767 -0.0122499983 0.0003883757 + H -0.0024870183 -0.0052830665 0.0024018093 + H -0.0018758079 -0.0023863611 -0.0028222779 + H -0.0009327085 -0.0017029064 -0.0001407106 + H -0.0006212073 -0.0013069851 -0.0004245716 + H 0.0039726726 -0.0018923011 0.0018923855 + H 0.0020005705 0.0010170006 0.0000922162 + H 0.0026662617 -0.0041933193 -0.0010150967 + + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 0.948663 2.411260 8.043098 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.52406561 -1.33204183 -4.44321328 + y 0.39247751 0.99757826 3.32756290 + z -0.68649671 -1.74490048 -5.82036149 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:38 73 % + TWOTEX 00:00:35 26 % + + TOTAL 00:02:14 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 14 seconds + >>>> Total wall time used in ABACUS: 2 minutes 14 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4027117988 -3.0847179077 2.0274776270 + C -2.0821527059 -1.6944294288 -3.0471061037 + C -3.5080255360 -4.6076040207 0.1793699505 + C -3.3467690560 -3.9097011624 -2.3663387846 + C 3.7029384075 4.5807075326 -3.1793653905 + C -1.1195510709 -0.8450723580 1.3792686408 + C -0.9940268040 -0.1719002926 -1.1868033145 + O -0.0737424260 -0.0773251470 5.7412673233 + O 4.0871368855 0.1276304488 -2.0929522766 + O 1.2262667837 2.7886752734 2.8567182039 + C 0.0062155083 0.5985435572 3.5053499974 + C 2.7771801995 2.0202652663 -2.3761577825 + O 0.1581455283 2.0812249932 -2.0198983385 + H 1.8697563769 3.4972618429 4.4513720079 + H -2.5188620559 -3.6326893634 4.0022499667 + H -1.9559452504 -1.1260666750 -5.0139886218 + H -4.4828790048 -6.3300328957 0.7241519113 + H -4.2032256387 -5.0835691003 -3.8146652934 + H 3.2225511896 5.9839850756 -1.7323181469 + H 5.7529503521 4.5186422592 -3.4313815794 + H 2.8065013822 5.1415124487 -4.9568853125 + + + + + + Optimization information + ------------------------ + + Iteration number : 0 + End of optimization : F + Energy at this geometry is : -648.137370 + Norm of gradient : 0.083829 + Norm of step : 0.500000 + Updated trust radius : 0.500000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32730529 ( 82.4% ) + Megabytes written: 499.846 + + >>> Time used in TWOINT is 14.11 seconds + >>>> Total CPU time used in HERMIT: 14.76 seconds + >>>> Total wall time used in HERMIT: 14.77 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.337313819948 94.0000672842 6.73D-05 + 1 -648.131333479 3.16420D-01 6.04D-03 1 + Virial theorem: -V/T = 2.004850 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.45; C 0.13; C 0.23; O -0.40; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.52; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.315018471811 94.0000674586 6.75D-05 + 2 -648.144475161 4.94676D-02 -1.31D-02 2 + Virial theorem: -V/T = 2.005218 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.43; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.334891462127 94.0000673489 6.73D-05 + 3 -648.144578309 4.85478D-02 -1.03D-04 3 + Virial theorem: -V/T = 2.004925 + MULPOP C -0.15; C -0.09; C -0.11; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.39; O -0.56; + C 0.41; C 0.51; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325179977709 94.0000673634 6.74D-05 + 4 -648.144702504 1.63683D-02 -1.24D-04 4 + Virial theorem: -V/T = 2.005071 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.324585809068 94.0000673688 6.74D-05 + 5 -648.144713649 8.12790D-03 -1.11D-05 5 + Virial theorem: -V/T = 2.005077 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.39; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325252883587 94.0000673716 6.74D-05 + 6 -648.144716822 2.51582D-03 -3.17D-06 6 + Virial theorem: -V/T = 2.005068 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325070017487 94.0000673721 6.74D-05 + 7 -648.144717167 6.05059D-04 -3.45D-07 7 + Virial theorem: -V/T = 2.005070 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325225178365 94.0000673703 6.74D-05 + 8 -648.144717186 2.64143D-04 -1.91D-08 8 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325188843469 94.0000673703 6.74D-05 + 9 -648.144717189 1.31434D-04 -3.53D-09 9 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325176370990 94.0000673706 6.74D-05 + 10 -648.144717190 3.64843D-05 -8.99D-10 10 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325178200421 94.0000673705 6.74D-05 + 11 -648.144717190 1.49975D-05 -7.00D-11 10 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325179667724 94.0000673705 6.74D-05 + 12 -648.144717190 3.65756D-06 -1.48D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 44.17 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19917428 -19.19908579 -19.14836898 -19.14715331 -10.33719052 + -10.33280503 -10.27119520 -10.22298886 -10.21024551 -10.20746346 + -10.20559204 -10.20264276 -10.19403435 -1.12535128 -1.11548866 + -1.03842690 -1.02825829 -0.87944090 -0.78889972 -0.78117034 + -0.74645562 -0.67868077 -0.64427261 -0.60942535 -0.58697263 + -0.52910442 -0.50703966 -0.49426744 -0.48437250 -0.47231032 + -0.46893864 -0.45704216 -0.45257763 -0.44795136 -0.41253264 + -0.40585506 -0.40214456 -0.39081926 -0.37927951 -0.36715667 + -0.36267272 -0.32106294 -0.30890734 -0.28507234 -0.28062850 + -0.27119810 -0.26139569 -0.06007968 -0.01580941 -0.00537379 + 0.04280523 0.06462713 + + E(LUMO) : -0.06007968 au (symmetry 1) + - E(HOMO) : -0.26139569 au (symmetry 1) + ------------------------------------------ + gap : 0.20131600 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 128.325 128.735 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.144717190211 + @ Nuclear repulsion: 777.860925029453 + @ Electronic energy: -1426.005642219664 + + @ Final gradient norm: 0.000003657557 + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 128.34 seconds + >>>> Total wall time used in SIRIUS : 128.82 seconds + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.60000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.017936 -0.020419 0.006219 + + Center of mass gauge origin : 0.017936 -0.020419 0.006219 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:05:15 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:33 27 % + + TOTAL 00:02:02 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 2 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4527559884 -3.0755892566 2.0273096715 + C -2.0953014649 -1.8316898020 -3.0831780016 + C -3.6365591152 -4.5977066019 0.2308579536 + C -3.4580467413 -3.9728011077 -2.3382054602 + C 3.6749946453 4.7107204301 -3.0803248834 + C -1.0622181641 -0.9133974777 1.3167164360 + C -0.8909711726 -0.3323432196 -1.2767593423 + O -0.1596323072 -0.0184994475 5.6875782801 + O 4.2897070841 0.2496409148 -2.0077875593 + O 1.4382249746 2.6760632637 2.7197897403 + C 0.1031264725 0.5349819229 3.4098539698 + C 2.8929158904 2.0665812490 -2.3906283361 + O 0.2448799132 1.9251294466 -2.1529593045 + H 2.0693748050 3.4717146499 4.2806411265 + H -2.5785302530 -3.5250965561 4.0236287007 + H -1.9448883439 -1.3026240579 -5.0565238930 + H -4.6979142108 -6.2506618967 0.8291022433 + H -4.3600042542 -5.1496764324 -3.7553132980 + H 2.9806579363 6.0418800862 -1.6361683068 + H 5.7395265100 4.8087476112 -3.2112786646 + H 2.8251650504 5.2599666279 -4.8869863884 + + + + + + Optimization information + ------------------------ + + Iteration number : 1 + End of optimization : F + Energy at this geometry is : -648.144717 + Energy change from last geom. : -0.007348 + Norm of gradient : 0.026961 + Norm of step : 0.599994 + Updated trust radius : 0.600000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32592941 ( 82.1% ) + Megabytes written: 497.747 + + >>> Time used in TWOINT is 12.90 seconds + >>>> Total CPU time used in HERMIT: 13.10 seconds + >>>> Total wall time used in HERMIT: 13.15 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.306660781866 94.0000014257 1.43D-06 + 1 -648.123918837 4.01740D-01 2.08D-02 1 + Virial theorem: -V/T = 2.005114 + MULPOP C -0.16; C -0.10; C -0.11; C -0.12; C -0.46; C 0.12; C 0.25; O -0.41; O -0.39; O -0.55; + C 0.43; C 0.52; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.287475087408 94.0000022132 2.21D-06 + 2 -648.145286117 5.99041D-02 -2.14D-02 2 + Virial theorem: -V/T = 2.005456 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.45; C 0.10; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.305865518525 94.0000023296 2.33D-06 + 3 -648.145125725 9.95184D-02 1.60D-04 3 + Virial theorem: -V/T = 2.005199 + MULPOP C -0.15; C -0.11; C -0.11; C -0.12; C -0.46; C 0.12; C 0.26; O -0.44; O -0.39; O -0.56; + C 0.45; C 0.52; O -0.56; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.297816725719 94.0000023082 2.31D-06 + 4 -648.145596950 2.14967D-02 -4.71D-04 4 + Virial theorem: -V/T = 2.005309 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.294722708022 94.0000023551 2.36D-06 + 5 -648.145618367 7.21854D-03 -2.14D-05 5 + Virial theorem: -V/T = 2.005355 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.295975381731 94.0000023413 2.34D-06 + 6 -648.145621055 2.65589D-03 -2.69D-06 6 + Virial theorem: -V/T = 2.005337 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296014244235 94.0000023449 2.34D-06 + 7 -648.145621455 8.48741D-04 -4.00D-07 7 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.295998613827 94.0000023455 2.35D-06 + 8 -648.145621484 5.25733D-04 -2.91D-08 8 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296030703736 94.0000023455 2.35D-06 + 9 -648.145621498 1.24324D-04 -1.40D-08 9 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296006933521 94.0000023455 2.35D-06 + 10 -648.145621499 3.08779D-05 -9.52D-10 10 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296007208108 94.0000023455 2.35D-06 + 11 -648.145621499 1.59982D-05 -6.30D-11 10 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296009887993 94.0000023455 2.35D-06 + 12 -648.145621499 3.27361D-06 -1.91D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 62.10 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19888574 -19.19611892 -19.14784658 -19.14732600 -10.33828036 + -10.33367865 -10.27264224 -10.22341252 -10.21138633 -10.20742167 + -10.20572010 -10.20319133 -10.19691874 -1.11683478 -1.10809305 + -1.03399487 -1.02338730 -0.87850299 -0.78803886 -0.78085997 + -0.74690404 -0.67874295 -0.64316082 -0.60886909 -0.58657647 + -0.52867021 -0.50593315 -0.49385551 -0.48224817 -0.46974993 + -0.46723727 -0.45506072 -0.44878126 -0.44687878 -0.41434024 + -0.40524344 -0.39978733 -0.38989856 -0.37848096 -0.36573374 + -0.36169403 -0.32033666 -0.30775020 -0.28416823 -0.28078053 + -0.27027398 -0.25942023 -0.06243975 -0.01659739 -0.00515894 + 0.04042846 0.06194812 + + E(LUMO) : -0.06243975 au (symmetry 1) + - E(HOMO) : -0.25942023 au (symmetry 1) + ------------------------------------------ + gap : 0.19698048 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 125.379 125.888 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.145621499396 + @ Nuclear repulsion: 775.358794616630 + @ Electronic energy: -1423.504416116026 + + @ Final gradient norm: 0.000003273614 + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 125.39 seconds + >>>> Total wall time used in SIRIUS : 126.05 seconds + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.59999 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.055082 -0.045887 -0.020965 + + Center of mass gauge origin : 0.055082 -0.045887 -0.020965 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:09:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4698443462 -3.0728622303 2.0181959408 + C -2.0935133269 -1.8261702710 -3.0887601300 + C -3.6344082489 -4.5991326664 0.2157173746 + C -3.4420911877 -3.9763849296 -2.3525189136 + C 3.6576195085 4.7150930965 -3.1147693677 + C -1.1061496988 -0.8907323469 1.3205918793 + C -0.9343154349 -0.3041045433 -1.2732291383 + O -0.1865012978 -0.0383289619 5.6922925239 + O 4.2992513380 0.3023836628 -1.8410273905 + O 1.4905673461 2.6256384818 2.7399910393 + C 0.0163721411 0.5669619011 3.4249717480 + C 2.9092046787 2.1134599942 -2.2501087341 + O 0.2507703005 1.9279168753 -2.1511895554 + H 2.2382241513 3.3588179590 4.2826109094 + H -2.5883203078 -3.5135097759 4.0143467723 + H -1.9245155296 -1.2943846161 -5.0583936059 + H -4.6817750496 -6.2607442950 0.8053045092 + H -4.3372204154 -5.1510011034 -3.7751305643 + H 2.9833165141 6.1128822729 -1.7333754915 + H 5.7122051819 4.8180990763 -3.2945686727 + H 2.7628749495 5.1614427660 -4.9315864490 + + + + + + Optimization information + ------------------------ + + Iteration number : 2 + End of optimization : F + Energy at this geometry is : -648.145621 + Energy change from last geom. : -0.000904 + Norm of gradient : 0.023646 + Norm of step : 0.353304 + Updated trust radius : 0.599994 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32619753 ( 82.2% ) + Megabytes written: 498.160 + + >>> Time used in TWOINT is 13.16 seconds + >>>> Total CPU time used in HERMIT: 13.38 seconds + >>>> Total wall time used in HERMIT: 15.82 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.300674201079 93.9999974423 -2.56D-06 + 1 -648.139257780 2.13857D-01 6.36D-03 1 + Virial theorem: -V/T = 2.005269 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299943244956 93.9999972432 -2.76D-06 + 2 -648.145547759 2.85591D-02 -6.29D-03 2 + Virial theorem: -V/T = 2.005320 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.27; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300688535401 93.9999971381 -2.86D-06 + 3 -648.145517219 4.83359D-02 3.05D-05 3 + Virial theorem: -V/T = 2.005302 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.39; O -0.58; + C 0.44; C 0.53; O -0.56; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300792271040 93.9999972054 -2.79D-06 + 4 -648.145631339 9.70864D-03 -1.14D-04 4 + Virial theorem: -V/T = 2.005308 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299617474677 93.9999972040 -2.80D-06 + 5 -648.145635221 4.95048D-03 -3.88D-06 5 + Virial theorem: -V/T = 2.005323 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300381686701 93.9999971993 -2.80D-06 + 6 -648.145636503 5.83500D-04 -1.28D-06 6 + Virial theorem: -V/T = 2.005313 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300233341973 93.9999971992 -2.80D-06 + 7 -648.145636522 3.11066D-04 -1.93D-08 7 + Virial theorem: -V/T = 2.005315 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300283334049 93.9999971992 -2.80D-06 + 8 -648.145636529 9.11783D-05 -6.16D-09 8 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300279356130 93.9999971993 -2.80D-06 + 9 -648.145636529 4.64914D-05 -4.60D-10 9 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300278476488 93.9999971993 -2.80D-06 + 10 -648.145636529 1.74893D-05 -1.45D-10 10 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300278949343 93.9999971993 -2.80D-06 + 11 -648.145636529 6.83983D-06 -1.09D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 80.33 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19779813 -19.19413092 -19.14741656 -19.14726563 -10.33826782 + -10.33376142 -10.27265892 -10.22287663 -10.21115010 -10.20681171 + -10.20520299 -10.20262267 -10.19693450 -1.11523147 -1.10647808 + -1.03346184 -1.02327030 -0.87846877 -0.78809433 -0.78119187 + -0.74716409 -0.67886241 -0.64285275 -0.60888248 -0.58691168 + -0.52872408 -0.50576065 -0.49383800 -0.48176337 -0.46931157 + -0.46647562 -0.45476891 -0.44857553 -0.44650079 -0.41467570 + -0.40530781 -0.40003399 -0.38897728 -0.37940630 -0.36465149 + -0.36025004 -0.32071663 -0.30768826 -0.28437006 -0.28054253 + -0.27022680 -0.25803043 -0.06242387 -0.01570305 -0.00398513 + 0.04040745 0.06201154 + + E(LUMO) : -0.06242387 au (symmetry 1) + - E(HOMO) : -0.25803043 au (symmetry 1) + ------------------------------------------ + gap : 0.19560657 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 116.971 117.964 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.145636529240 + @ Nuclear repulsion: 775.943795429853 + @ Electronic energy: -1424.089431959093 + + @ Final gradient norm: 0.000006839834 + + + Date and time (Linux) : Mon Jan 6 05:12:00 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 116.98 seconds + >>>> Total wall time used in SIRIUS : 118.10 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:00 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : -0.00001503 + and predicted energy change : -0.00090327 + is : 0.02 + Minimum for quadratic model : 0.501474 + Norm of new step : 0.177173 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32605859 ( 82.1% ) + Megabytes written: 497.949 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 14.13 seconds + >>>> Total wall time used in HERMIT: 14.22 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.299975714379 94.0000028835 2.88D-06 + 1 -648.144496207 1.06548D-01 1.14D-03 1 + Virial theorem: -V/T = 2.005311 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.298861787293 94.0000030287 3.03D-06 + 2 -648.146060400 1.13187D-02 -1.56D-03 2 + Virial theorem: -V/T = 2.005324 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300543701733 94.0000030426 3.04D-06 + 3 -648.146075083 7.94672D-03 -1.47D-05 3 + Virial theorem: -V/T = 2.005305 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299045093126 94.0000030382 3.04D-06 + 4 -648.146077471 5.12758D-03 -2.39D-06 4 + Virial theorem: -V/T = 2.005322 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299426245957 94.0000030411 3.04D-06 + 5 -648.146078708 2.09629D-03 -1.24D-06 5 + Virial theorem: -V/T = 2.005318 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299524112608 94.0000030398 3.04D-06 + 6 -648.146078935 4.05347D-04 -2.27D-07 6 + Virial theorem: -V/T = 2.005316 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299500115822 94.0000030408 3.04D-06 + 7 -648.146078943 1.95595D-04 -8.07D-09 7 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299500592154 94.0000030406 3.04D-06 + 8 -648.146078946 6.70989D-05 -2.45D-09 8 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299504651366 94.0000030405 3.04D-06 + 9 -648.146078946 2.64724D-05 -2.58D-10 9 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299502991807 94.0000030405 3.04D-06 + 10 -648.146078946 1.26335D-05 -3.18D-11 10 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299502989477 94.0000030405 3.04D-06 + 11 -648.146078946 2.79680D-06 -7.73D-12 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 98.03 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19843264 -19.19515951 -19.14742278 -19.14730731 -10.33823147 + -10.33363412 -10.27266653 -10.22308683 -10.21126508 -10.20709695 + -10.20545784 -10.20289639 -10.19682654 -1.11629601 -1.10745338 + -1.03372694 -1.02354389 -0.87850500 -0.78810544 -0.78112705 + -0.74716712 -0.67890277 -0.64310216 -0.60894707 -0.58682950 + -0.52873035 -0.50587068 -0.49395490 -0.48206033 -0.46957239 + -0.46690558 -0.45500903 -0.44876068 -0.44674155 -0.41459264 + -0.40527548 -0.39994694 -0.38948722 -0.37897568 -0.36521913 + -0.36101527 -0.32057887 -0.30772737 -0.28427272 -0.28063548 + -0.27025102 -0.25875204 -0.06229852 -0.01607157 -0.00427483 + 0.04094759 0.06191789 + + E(LUMO) : -0.06229852 au (symmetry 1) + - E(HOMO) : -0.25875204 au (symmetry 1) + ------------------------------------------ + gap : 0.19645352 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 119.041 120.879 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146078945910 + @ Nuclear repulsion: 775.703338273524 + @ Electronic energy: -1423.849417219433 + + @ Final gradient norm: 0.000002796801 + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 119.06 seconds + >>>> Total wall time used in SIRIUS : 120.98 seconds + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.051515 -0.042296 -0.010304 + + Center of mass gauge origin : 0.051515 -0.042296 -0.010304 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:16:25 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:34 73 % + TWOTEX 00:00:34 26 % + REST 00:00:01 1 % + + TOTAL 00:02:08 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 8 seconds + >>>> Total wall time used in ABACUS: 2 minutes 10 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4241760060 -3.0765452415 2.0168939974 + C -2.1249906604 -1.8042571010 -3.0878267288 + C -3.5929684447 -4.6057491618 0.2205724467 + C -3.4452899180 -3.9657484900 -2.3442017279 + C 3.6846958753 4.6724606974 -3.0631242730 + C -1.0877032348 -0.8825087760 1.3121672397 + C -0.9707421348 -0.2718372614 -1.2783769729 + O -0.1290275168 -0.0174867910 5.6694086892 + O 4.2475219140 0.2171549988 -1.9574322604 + O 1.3847587476 2.7126613862 2.7155977682 + C 0.0537112797 0.5737437113 3.4082156975 + C 2.8854047760 2.0492548836 -2.3424476261 + O 0.2335187857 1.9368086261 -2.1767017426 + H 2.0789523176 3.4883142070 4.2564459836 + H -2.5107809500 -3.5370876584 4.0104827493 + H -1.9882183485 -1.2661629940 -5.0589301146 + H -4.6080743601 -6.2848415030 0.8129392030 + H -4.3550028547 -5.1377226103 -3.7597050113 + H 3.0288231379 6.0071903877 -1.6248808394 + H 5.7375295499 4.7475692576 -3.2140600053 + H 2.8238093114 5.2201297788 -4.8656717886 + + + + + + Optimization information + ------------------------ + + Iteration number : 3 + End of optimization : F + Energy at this geometry is : -648.146079 + Energy change from last geom. : -0.000457 + Norm of gradient : 0.017374 + Norm of step : 0.177173 + Updated trust radius : 0.177173 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32671985 ( 82.3% ) + Megabytes written: 498.957 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 13.64 seconds + >>>> Total wall time used in HERMIT: 13.78 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.312200595212 94.0000121244 1.21D-05 + 1 -648.144154322 1.28676D-01 1.92D-03 1 + Virial theorem: -V/T = 2.005214 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319776825609 94.0000118644 1.19D-05 + 2 -648.146293799 2.03688D-02 -2.14D-03 2 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.313413663901 94.0000118055 1.18D-05 + 3 -648.146279897 3.11040D-02 1.39D-05 3 + Virial theorem: -V/T = 2.005217 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.45; C 0.11; C 0.25; O -0.40; O -0.39; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.315707515192 94.0000118288 1.18D-05 + 4 -648.146327374 9.85414D-03 -4.75D-05 4 + Virial theorem: -V/T = 2.005189 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316378005262 94.0000118158 1.18D-05 + 5 -648.146332411 2.37437D-03 -5.04D-06 5 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316649876445 94.0000118144 1.18D-05 + 6 -648.146332697 1.10449D-03 -2.86D-07 6 + Virial theorem: -V/T = 2.005176 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316390253974 94.0000118158 1.18D-05 + 7 -648.146332764 2.80304D-04 -6.68D-08 7 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316385358003 94.0000118153 1.18D-05 + 8 -648.146332768 1.33793D-04 -3.97D-09 8 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316396935241 94.0000118152 1.18D-05 + 9 -648.146332769 6.15972D-05 -8.20D-10 9 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316397905765 94.0000118152 1.18D-05 + 10 -648.146332769 1.20835D-05 -2.09D-10 10 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316397829904 94.0000118152 1.18D-05 + 11 -648.146332769 5.72802D-06 -1.34D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 117.60 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19789281 -19.19461021 -19.14790889 -19.14747373 -10.33792004 + -10.33334856 -10.27232659 -10.22269398 -10.21058621 -10.20668951 + -10.20485980 -10.20231232 -10.19495712 -1.11867337 -1.10942808 + -1.03561188 -1.02607592 -0.87888403 -0.78849294 -0.78179771 + -0.74734103 -0.67935581 -0.64362200 -0.60933851 -0.58760154 + -0.52899780 -0.50610480 -0.49439483 -0.48237758 -0.46999582 + -0.46736003 -0.45599434 -0.44999193 -0.44714611 -0.41445674 + -0.40526618 -0.40005429 -0.39015987 -0.37970744 -0.36615808 + -0.36022669 -0.32118021 -0.30812506 -0.28496996 -0.28122627 + -0.27064807 -0.25850272 -0.06151370 -0.01586595 -0.00346714 + 0.04218690 0.06209715 + + E(LUMO) : -0.06151370 au (symmetry 1) + - E(HOMO) : -0.25850272 au (symmetry 1) + ------------------------------------------ + gap : 0.19698901 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 119.671 197.859 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146332768789 + @ Nuclear repulsion: 776.999710040510 + @ Electronic energy: -1425.146042809299 + + @ Final gradient norm: 0.000005728023 + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 119.68 seconds + >>>> Total wall time used in SIRIUS : 198.06 seconds + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.17717 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.042785 -0.038380 -0.019009 + + Center of mass gauge origin : 0.042785 -0.038380 -0.019009 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:22:09 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:33 72 % + TWOTEX 00:00:36 27 % + + TOTAL 00:02:09 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 9 seconds + >>>> Total wall time used in ABACUS: 2 minutes 11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4281567353 -3.0769134750 2.0125756525 + C -2.1249024446 -1.8107708955 -3.0914633835 + C -3.6101709103 -4.5981874693 0.2190632769 + C -3.4667012600 -3.9567309727 -2.3447235422 + C 3.6683592944 4.6818335912 -3.0660923750 + C -1.0668308908 -0.8994028126 1.3047624423 + C -0.9363981229 -0.2983068287 -1.2870874713 + O -0.1205823140 -0.0208204136 5.6607650954 + O 4.2863055078 0.2621928726 -1.8609377301 + O 1.4119490690 2.6848706992 2.7017541161 + C 0.0760525359 0.5553286523 3.4004409341 + C 2.9030665424 2.0657012787 -2.2984240871 + O 0.2512028719 1.9136103708 -2.1892679404 + H 2.0942619473 3.4739974663 4.2380198071 + H -2.5228330831 -3.5296354467 4.0074639186 + H -1.9875544754 -1.2733718466 -5.0625845398 + H -4.6395343754 -6.2674481838 0.8128108985 + H -4.3803950322 -5.1270076369 -3.7590447030 + H 2.9873075163 6.0303436379 -1.6567075442 + H 5.7194093139 4.7847678819 -3.2104951939 + H 2.8078963113 5.1812898768 -4.8814629472 + + + + + + Optimization information + ------------------------ + + Iteration number : 4 + End of optimization : F + Energy at this geometry is : -648.146333 + Energy change from last geom. : -0.000254 + Norm of gradient : 0.005908 + Norm of step : 0.164229 + Updated trust radius : 0.177173 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32686637 ( 82.3% ) + Megabytes written: 499.177 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.19 seconds + >>>> Total wall time used in HERMIT: 13.25 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321388296057 93.9999979791 -2.02D-06 + 1 -648.145099276 9.72897D-02 1.23D-03 1 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.324020133997 93.9999980982 -1.90D-06 + 2 -648.146400472 1.20305D-02 -1.30D-03 2 + Virial theorem: -V/T = 2.005111 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321473914818 93.9999981198 -1.88D-06 + 3 -648.146408437 1.31977D-02 -7.96D-06 3 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322534845887 93.9999981261 -1.87D-06 + 4 -648.146415834 5.56419D-03 -7.40D-06 4 + Virial theorem: -V/T = 2.005131 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.323092181126 93.9999981285 -1.87D-06 + 5 -648.146417228 1.79396D-03 -1.39D-06 5 + Virial theorem: -V/T = 2.005124 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322752070351 93.9999981285 -1.87D-06 + 6 -648.146417384 5.65467D-04 -1.55D-07 6 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322766986823 93.9999981283 -1.87D-06 + 7 -648.146417402 1.74896D-04 -1.88D-08 7 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322764105680 93.9999981282 -1.87D-06 + 8 -648.146417404 1.14228D-04 -1.31D-09 8 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322765778302 93.9999981284 -1.87D-06 + 9 -648.146417404 2.17830D-05 -6.33D-10 9 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322766111478 93.9999981284 -1.87D-06 + 10 -648.146417404 8.39574D-06 -2.77D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 132.90 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19776491 -19.19488010 -19.14754073 -19.14731362 -10.33767023 + -10.33304859 -10.27216531 -10.22227052 -10.21029510 -10.20640613 + -10.20455145 -10.20197420 -10.19451064 -1.11976005 -1.10993041 + -1.03592099 -1.02692168 -0.87885805 -0.78858891 -0.78214384 + -0.74751986 -0.67972037 -0.64359646 -0.60962597 -0.58771468 + -0.52890265 -0.50634697 -0.49450997 -0.48283462 -0.47008659 + -0.46736656 -0.45631026 -0.45035233 -0.44701209 -0.41443354 + -0.40550011 -0.40052140 -0.38990260 -0.37954527 -0.36569807 + -0.36053289 -0.32167552 -0.30867820 -0.28508571 -0.28095738 + -0.27044992 -0.25807251 -0.06106341 -0.01582955 -0.00256461 + 0.04274329 0.06260617 + + E(LUMO) : -0.06106341 au (symmetry 1) + - E(HOMO) : -0.25807251 au (symmetry 1) + ------------------------------------------ + gap : 0.19700910 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.379 106.913 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146417404464 + @ Nuclear repulsion: 777.704800672921 + @ Electronic energy: -1425.851218077385 + + @ Final gradient norm: 0.000008395741 + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.39 seconds + >>>> Total wall time used in SIRIUS : 107.23 seconds + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.19707 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.052673 -0.040756 -0.013456 + + Center of mass gauge origin : 0.052673 -0.040756 -0.013456 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:26:17 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:31 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 7 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4164750978 -3.0799291896 2.0085625998 + C -2.1365140508 -1.8238762851 -3.0980481487 + C -3.6184461365 -4.5980848596 0.2260050263 + C -3.4804923684 -3.9651865079 -2.3406506636 + C 3.6689387411 4.6880179502 -3.0389823534 + C -1.0569156527 -0.9035527491 1.2906394274 + C -0.9256779803 -0.3155561747 -1.3046647485 + O -0.1020961381 -0.0167439389 5.6439987175 + O 4.3040277375 0.2679550716 -1.8409604833 + O 1.4067719839 2.6947875631 2.6736564284 + C 0.0778086774 0.5637281726 3.3816988525 + C 2.9148364893 2.0610521365 -2.3040029268 + O 0.2622891285 1.8874210387 -2.2227512864 + H 2.1018730431 3.4894420300 4.1999497199 + H -2.5060554711 -3.5220788148 4.0060719191 + H -2.0036011287 -1.2901908280 -5.0702478359 + H -4.6594879962 -6.2569615120 0.8293652696 + H -4.4114278316 -5.1311547426 -3.7474111924 + H 2.9653491712 6.0176440753 -1.6207589766 + H 5.7213391867 4.8089331813 -3.1690795994 + H 2.8157069597 5.1996747293 -4.8530250618 + + + + + + Optimization information + ------------------------ + + Iteration number : 5 + End of optimization : F + Energy at this geometry is : -648.146417 + Energy change from last geom. : -0.000085 + Norm of gradient : 0.004279 + Norm of step : 0.101763 + Updated trust radius : 0.197074 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32691297 ( 82.3% ) + Megabytes written: 499.250 + + >>> Time used in TWOINT is 13.33 seconds + >>>> Total CPU time used in HERMIT: 13.53 seconds + >>>> Total wall time used in HERMIT: 15.69 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322393741430 93.9999885093 -1.15D-05 + 1 -648.146005302 5.67113D-02 4.12D-04 1 + Virial theorem: -V/T = 2.005130 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321640123785 93.9999885242 -1.15D-05 + 2 -648.146429853 7.46502D-03 -4.25D-04 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322235365390 93.9999885384 -1.15D-05 + 3 -648.146428484 1.19888D-02 1.37D-06 3 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321790207525 93.9999885292 -1.15D-05 + 4 -648.146435340 2.47258D-03 -6.86D-06 4 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321947337846 93.9999885334 -1.15D-05 + 5 -648.146435564 1.32285D-03 -2.24D-07 5 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321862638713 93.9999885329 -1.15D-05 + 6 -648.146435670 2.17647D-04 -1.06D-07 6 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321865511761 93.9999885327 -1.15D-05 + 7 -648.146435673 1.18183D-04 -2.78D-09 7 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321876482308 93.9999885327 -1.15D-05 + 8 -648.146435674 5.21723D-05 -7.08D-10 8 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321873959842 93.9999885328 -1.15D-05 + 9 -648.146435674 1.69429D-05 -1.38D-10 9 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321871506265 93.9999885328 -1.15D-05 + 10 -648.146435674 5.94585D-06 -1.91D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 148.46 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19795710 -19.19477806 -19.14756339 -19.14731853 -10.33780267 + -10.33318242 -10.27227707 -10.22223173 -10.21026878 -10.20631657 + -10.20436581 -10.20190458 -10.19470331 -1.11955108 -1.10978302 + -1.03582724 -1.02680504 -0.87867026 -0.78850726 -0.78225684 + -0.74760738 -0.67994692 -0.64359148 -0.60983532 -0.58781916 + -0.52878653 -0.50637481 -0.49464784 -0.48283928 -0.46991623 + -0.46740211 -0.45621445 -0.45024921 -0.44681426 -0.41462324 + -0.40545381 -0.40016773 -0.38999372 -0.37955522 -0.36549924 + -0.36052589 -0.32178873 -0.30899779 -0.28508598 -0.28092303 + -0.27021332 -0.25767705 -0.06118387 -0.01600755 -0.00240325 + 0.04263475 0.06227895 + + E(LUMO) : -0.06118387 au (symmetry 1) + - E(HOMO) : -0.25767705 au (symmetry 1) + ------------------------------------------ + gap : 0.19649318 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.790 109.002 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146435673866 + @ Nuclear repulsion: 777.806150694821 + @ Electronic energy: -1425.952586368686 + + @ Final gradient norm: 0.000005945849 + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.80 seconds + >>>> Total wall time used in SIRIUS : 109.10 seconds + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.10176 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.056957 -0.043486 -0.020055 + + Center of mass gauge origin : 0.056957 -0.043486 -0.020055 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:30:26 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4044711538 -3.0885745439 2.0050617504 + C -2.1456057850 -1.8164727740 -3.0976370217 + C -3.6158219974 -4.6008135557 0.2241178208 + C -3.4873731396 -3.9600582656 -2.3417303108 + C 3.6807498696 4.6797971059 -3.0437471800 + C -1.0501403937 -0.9071307354 1.2893424027 + C -0.9285151986 -0.3114353410 -1.3052620585 + O -0.0824564321 -0.0394684303 5.6448663378 + O 4.3099817764 0.2643361293 -1.8230849970 + O 1.3587830783 2.7239972815 2.6827159841 + C 0.0864504977 0.5545635939 3.3832232189 + C 2.9251728709 2.0606809779 -2.2875519507 + O 0.2715476889 1.8800050205 -2.2301921189 + H 2.0463191874 3.5299658441 4.2057325684 + H -2.4802213711 -3.5374775755 4.0017618358 + H -2.0155524467 -1.2769021421 -5.0682839164 + H -4.6535284002 -6.2623960844 0.8267238440 + H -4.4287832505 -5.1184512391 -3.7478895022 + H 3.0035549922 6.0170494494 -1.6173704643 + H 5.7326917101 4.7929847786 -3.2080450592 + H 2.7989691633 5.1911408521 -4.8433864994 + + + + + + Optimization information + ------------------------ + + Iteration number : 6 + End of optimization : F + Energy at this geometry is : -648.146436 + Energy change from last geom. : -0.000018 + Norm of gradient : 0.003254 + Norm of step : 0.095279 + Updated trust radius : 0.101763 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32684030 ( 82.3% ) + Megabytes written: 499.140 + + >>> Time used in TWOINT is 13.45 seconds + >>>> Total CPU time used in HERMIT: 13.67 seconds + >>>> Total wall time used in HERMIT: 13.74 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.320679771347 93.9999926506 -7.35D-06 + 1 -648.145906065 6.25868D-02 5.30D-04 1 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319641386374 93.9999926855 -7.31D-06 + 2 -648.146446612 6.45932D-03 -5.41D-04 2 + Virial theorem: -V/T = 2.005161 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320323861452 93.9999926933 -7.31D-06 + 3 -648.146452147 4.31783D-03 -5.53D-06 3 + Virial theorem: -V/T = 2.005152 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319989978327 93.9999926927 -7.31D-06 + 4 -648.146452562 3.45428D-03 -4.15D-07 4 + Virial theorem: -V/T = 2.005157 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319919283003 93.9999926895 -7.31D-06 + 5 -648.146453140 6.33117D-04 -5.78D-07 5 + Virial theorem: -V/T = 2.005158 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319991528786 93.9999926906 -7.31D-06 + 6 -648.146453163 1.78727D-04 -2.36D-08 6 + Virial theorem: -V/T = 2.005157 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320015968812 93.9999926907 -7.31D-06 + 7 -648.146453165 1.09938D-04 -1.69D-09 7 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320003877345 93.9999926906 -7.31D-06 + 8 -648.146453166 4.64940D-05 -7.18D-10 8 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320003331010 93.9999926906 -7.31D-06 + 9 -648.146453166 1.13694D-05 -1.13D-10 9 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320002676406 93.9999926906 -7.31D-06 + 10 -648.146453166 5.55553D-06 -6.37D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 163.80 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19800502 -19.19472406 -19.14785971 -19.14730167 -10.33790086 + -10.33358009 -10.27237733 -10.22221248 -10.21023608 -10.20620742 + -10.20421011 -10.20182033 -10.19518281 -1.11904337 -1.10977706 + -1.03596609 -1.02646642 -0.87844331 -0.78840682 -0.78238537 + -0.74775780 -0.68005481 -0.64360817 -0.60997573 -0.58791595 + -0.52867044 -0.50628257 -0.49501664 -0.48258774 -0.46968548 + -0.46741971 -0.45640413 -0.44990161 -0.44661172 -0.41483687 + -0.40537931 -0.40013752 -0.38991257 -0.37964926 -0.36558660 + -0.36035079 -0.32163560 -0.30942557 -0.28505698 -0.28107466 + -0.27000866 -0.25729110 -0.06127151 -0.01602295 -0.00250456 + 0.04247456 0.06202377 + + E(LUMO) : -0.06127151 au (symmetry 1) + - E(HOMO) : -0.25729110 au (symmetry 1) + ------------------------------------------ + gap : 0.19601959 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.450 106.964 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146453166029 + @ Nuclear repulsion: 777.567680542781 + @ Electronic energy: -1425.714133708811 + + @ Final gradient norm: 0.000005555534 + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.46 seconds + >>>> Total wall time used in SIRIUS : 107.14 seconds + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.09528 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057902 -0.044845 -0.018039 + + Center of mass gauge origin : 0.057902 -0.044845 -0.018039 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:35:39 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 73 % + TWOTEX 00:00:35 27 % + REST 00:00:01 1 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 10 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4160027782 -3.0788997470 2.0037529031 + C -2.1466295952 -1.8184510696 -3.1011605470 + C -3.6178083077 -4.5986862534 0.2227772006 + C -3.4929838254 -3.9578448046 -2.3431292999 + C 3.6759679713 4.6786339159 -3.0423996491 + C -1.0561923568 -0.9019020130 1.2856138700 + C -0.9395269013 -0.3048482197 -1.3087113373 + O -0.0480727771 -0.0531071264 5.6358943861 + O 4.3011978861 0.2789878266 -1.7664635668 + O 1.3644077712 2.7219033039 2.6734634924 + C 0.0964186082 0.5522017223 3.3764061374 + C 2.9169533738 2.0644117034 -2.2731891303 + O 0.2637238311 1.8815624126 -2.2387469595 + H 2.0666936659 3.5197666550 4.1943911851 + H -2.4895901772 -3.5295221791 4.0002925947 + H -2.0142285998 -1.2829022839 -5.0729346707 + H -4.6449031323 -6.2667639091 0.8255355010 + H -4.4245285325 -5.1240904516 -3.7493833336 + H 2.9918117300 6.0252949733 -1.6285449918 + H 5.7285531315 4.7909035116 -3.1927676279 + H 2.8064902807 5.1786923793 -4.8513314726 + + + + + + Optimization information + ------------------------ + + Iteration number : 7 + End of optimization : F + Energy at this geometry is : -648.146453 + Energy change from last geom. : -0.000017 + Norm of gradient : 0.003446 + Norm of step : 0.095279 + Updated trust radius : 0.095279 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32706403 ( 82.4% ) + Megabytes written: 499.479 + + >>> Time used in TWOINT is 14.17 seconds + >>>> Total CPU time used in HERMIT: 14.83 seconds + >>>> Total wall time used in HERMIT: 14.89 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321052732083 93.9999874360 -1.26D-05 + 1 -648.146001497 5.93193D-02 4.52D-04 1 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321272244035 93.9999873615 -1.26D-05 + 2 -648.146472065 6.96099D-03 -4.71D-04 2 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181782431 93.9999873556 -1.26D-05 + 3 -648.146475652 6.54381D-03 -3.59D-06 3 + Virial theorem: -V/T = 2.005148 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321081954536 93.9999873536 -1.26D-05 + 4 -648.146477136 3.64474D-03 -1.48D-06 4 + Virial theorem: -V/T = 2.005148 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321253031876 93.9999873547 -1.26D-05 + 5 -648.146477779 6.77015D-04 -6.43D-07 5 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321172356119 93.9999873543 -1.26D-05 + 6 -648.146477805 2.06241D-04 -2.54D-08 6 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321182113923 93.9999873542 -1.26D-05 + 7 -648.146477806 1.27188D-04 -1.63D-09 7 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181261976 93.9999873541 -1.26D-05 + 8 -648.146477807 3.81883D-05 -8.09D-10 8 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181991645 93.9999873542 -1.26D-05 + 9 -648.146477807 6.94515D-06 -7.07D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 177.13 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792865 -19.19493364 -19.14774923 -19.14716997 -10.33774946 + -10.33349971 -10.27229935 -10.22213903 -10.21012361 -10.20614029 + -10.20415811 -10.20173700 -10.19507665 -1.11933147 -1.10992419 + -1.03606168 -1.02654140 -0.87840961 -0.78838275 -0.78237569 + -0.74768259 -0.68006333 -0.64358297 -0.61000753 -0.58792436 + -0.52860768 -0.50635790 -0.49508012 -0.48271715 -0.46966372 + -0.46738150 -0.45641053 -0.44992720 -0.44657878 -0.41474768 + -0.40537281 -0.40019496 -0.38983996 -0.37973713 -0.36540133 + -0.36020037 -0.32173763 -0.30954848 -0.28499837 -0.28100595 + -0.26996079 -0.25724102 -0.06109723 -0.01618488 -0.00217474 + 0.04266826 0.06215398 + + E(LUMO) : -0.06109723 au (symmetry 1) + - E(HOMO) : -0.25724102 au (symmetry 1) + ------------------------------------------ + gap : 0.19614380 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 94.929 105.840 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146477807019 + @ Nuclear repulsion: 778.085585922580 + @ Electronic energy: -1426.232063729599 + + @ Final gradient norm: 0.000006945152 + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 94.94 seconds + >>>> Total wall time used in SIRIUS : 105.91 seconds + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.11433 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057392 -0.043336 -0.015912 + + Center of mass gauge origin : 0.057392 -0.043336 -0.015912 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:39:44 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4086616740 -3.0837541792 2.0026645840 + C -2.1463886731 -1.8165184022 -3.1005545464 + C -3.6160364255 -4.5986362198 0.2213791983 + C -3.4934063571 -3.9552402131 -2.3437796762 + C 3.6782997177 4.6746496774 -3.0469448862 + C -1.0492170679 -0.9066853990 1.2855728604 + C -0.9323537015 -0.3079424830 -1.3080167008 + O -0.0205521325 -0.0695256346 5.6329894606 + O 4.3063161535 0.2821217681 -1.7534733907 + O 1.3334979063 2.7386180367 2.6782416070 + C 0.0973716625 0.5512725765 3.3774083101 + C 2.9198732518 2.0620867966 -2.2716760421 + O 0.2674660897 1.8790269042 -2.2392698857 + H 2.0363864882 3.5343832472 4.2002086529 + H -2.4889893628 -3.5332997626 3.9992379762 + H -2.0183679856 -1.2782766037 -5.0720803343 + H -4.6507096291 -6.2618200409 0.8241781799 + H -4.4301428757 -5.1173689182 -3.7499193133 + H 3.0115533213 6.0220525672 -1.6264331537 + H 5.7291987235 4.7814062769 -3.2115231793 + H 2.7966138365 5.1787903517 -4.8488450368 + + + + + + Optimization information + ------------------------ + + Iteration number : 8 + End of optimization : F + Energy at this geometry is : -648.146478 + Energy change from last geom. : -0.000025 + Norm of gradient : 0.001950 + Norm of step : 0.054916 + Updated trust radius : 0.114335 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32706655 ( 82.4% ) + Megabytes written: 499.488 + + >>> Time used in TWOINT is 13.10 seconds + >>>> Total CPU time used in HERMIT: 13.72 seconds + >>>> Total wall time used in HERMIT: 13.75 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322290296342 93.9999898708 -1.01D-05 + 1 -648.146217420 4.49624D-02 2.60D-04 1 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.323013627159 93.9999898767 -1.01D-05 + 2 -648.146489767 5.00859D-03 -2.72D-04 2 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322478904002 93.9999898722 -1.01D-05 + 3 -648.146492653 2.83779D-03 -2.89D-06 3 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322775515135 93.9999898737 -1.01D-05 + 4 -648.146492755 2.62532D-03 -1.03D-07 4 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322739807293 93.9999898712 -1.01D-05 + 5 -648.146493090 7.40768D-04 -3.34D-07 5 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322750985212 93.9999898718 -1.01D-05 + 6 -648.146493120 1.49853D-04 -3.01D-08 6 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322711683040 93.9999898719 -1.01D-05 + 7 -648.146493121 6.73640D-05 -1.16D-09 7 + Virial theorem: -V/T = 2.005133 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322719229705 93.9999898717 -1.01D-05 + 8 -648.146493121 2.72935D-05 -2.96D-10 8 + Virial theorem: -V/T = 2.005133 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322722524025 93.9999898717 -1.01D-05 + 9 -648.146493121 9.45876D-06 -4.41D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 190.29 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792660 -19.19520689 -19.14792602 -19.14710886 -10.33764299 + -10.33353580 -10.27225827 -10.22211172 -10.21002967 -10.20611664 + -10.20412434 -10.20168111 -10.19494349 -1.11974707 -1.11034882 + -1.03644126 -1.02676081 -0.87846806 -0.78842522 -0.78243001 + -0.74768730 -0.68008357 -0.64365457 -0.61007713 -0.58793234 + -0.52858150 -0.50639939 -0.49520104 -0.48279935 -0.46972971 + -0.46747195 -0.45655168 -0.45015929 -0.44661165 -0.41470944 + -0.40547456 -0.40023966 -0.38991299 -0.37976971 -0.36557854 + -0.36034056 -0.32167961 -0.30986012 -0.28501638 -0.28113845 + -0.26994817 -0.25726949 -0.06094156 -0.01630095 -0.00212698 + 0.04279521 0.06221458 + + E(LUMO) : -0.06094156 au (symmetry 1) + - E(HOMO) : -0.25726949 au (symmetry 1) + ------------------------------------------ + gap : 0.19632794 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 94.498 94.656 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146493121318 + @ Nuclear repulsion: 778.130146831007 + @ Electronic energy: -1426.276639952325 + + @ Final gradient norm: 0.000009458763 + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 94.51 seconds + >>>> Total wall time used in SIRIUS : 94.68 seconds + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.11433 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.059636 -0.044201 -0.014957 + + Center of mass gauge origin : 0.059636 -0.044201 -0.014957 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:43:35 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040235485 -3.0859877193 1.9988137338 + C -2.1541757236 -1.8182339868 -3.1045023595 + C -3.6229816367 -4.5959552701 0.2213001605 + C -3.5008601042 -3.9559929094 -2.3449428670 + C 3.6813137007 4.6726483356 -3.0446572169 + C -1.0453464388 -0.9094529967 1.2786964936 + C -0.9309393370 -0.3124641263 -1.3152805439 + O 0.0255911798 -0.0922065233 5.6199101526 + O 4.3128489812 0.2986305418 -1.6917183129 + O 1.3036417973 2.7575288079 2.6698384645 + C 0.1092822755 0.5466566260 3.3674585531 + C 2.9245941527 2.0650207041 -2.2512687336 + O 0.2727657910 1.8689225264 -2.2531748797 + H 2.0136143836 3.5526064195 4.1889296400 + H -2.4729190057 -3.5403006067 3.9947545565 + H -2.0278119953 -1.2811799516 -5.0764905806 + H -4.6608888410 -6.2560092698 0.8271562560 + H -4.4471264047 -5.1137857933 -3.7482475737 + H 3.0240942632 6.0268458537 -1.6253783061 + H 5.7315295623 4.7773694282 -3.2189127193 + H 2.7895482142 5.1706802563 -4.8429192335 + + + + + + Optimization information + ------------------------ + + Iteration number : 9 + End of optimization : F + Energy at this geometry is : -648.146493 + Energy change from last geom. : -0.000015 + Norm of gradient : 0.001377 + Norm of step : 0.114344 + Updated trust radius : 0.114335 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32715763 ( 82.4% ) + Megabytes written: 499.626 + + >>> Time used in TWOINT is 13.06 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.66 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322755021462 93.9999873667 -1.26D-05 + 1 -648.145743833 7.42879D-02 7.49D-04 1 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322245605655 93.9999873530 -1.26D-05 + 2 -648.146496021 8.23189D-03 -7.52D-04 2 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322902692378 93.9999873491 -1.27D-05 + 3 -648.146504162 3.36121D-03 -8.14D-06 3 + Virial theorem: -V/T = 2.005130 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322109757987 93.9999873508 -1.26D-05 + 4 -648.146503771 4.52536D-03 3.90D-07 4 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322433283722 93.9999873514 -1.26D-05 + 5 -648.146504777 7.06577D-04 -1.01D-06 5 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322509963596 93.9999873496 -1.27D-05 + 6 -648.146504805 2.25123D-04 -2.83D-08 6 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322505398920 93.9999873498 -1.27D-05 + 7 -648.146504809 9.90604D-05 -3.12D-09 7 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322498034897 93.9999873499 -1.27D-05 + 8 -648.146504809 2.69910D-05 -6.39D-10 8 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322497945835 93.9999873499 -1.27D-05 + 9 -648.146504809 1.33236D-05 -3.66D-11 9 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322497570121 93.9999873499 -1.27D-05 + 10 -648.146504809 5.57920D-06 -4.32D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 204.81 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19791986 -19.19543466 -19.14800098 -19.14703401 -10.33756990 + -10.33367663 -10.27228181 -10.22203704 -10.20997202 -10.20604788 + -10.20407328 -10.20160651 -10.19505543 -1.11971699 -1.11034834 + -1.03653245 -1.02665791 -0.87841097 -0.78838772 -0.78246035 + -0.74770628 -0.68013022 -0.64360547 -0.61016051 -0.58789806 + -0.52844977 -0.50644382 -0.49534921 -0.48282788 -0.46964119 + -0.46744906 -0.45663978 -0.44997135 -0.44655798 -0.41478397 + -0.40546469 -0.40030859 -0.38984212 -0.37977340 -0.36548007 + -0.36045326 -0.32165902 -0.31028184 -0.28498197 -0.28115321 + -0.26977763 -0.25706579 -0.06087169 -0.01651652 -0.00187984 + 0.04275471 0.06221597 + + E(LUMO) : -0.06087169 au (symmetry 1) + - E(HOMO) : -0.25706579 au (symmetry 1) + ------------------------------------------ + gap : 0.19619410 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 104.933 104.990 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146504809239 + @ Nuclear repulsion: 778.390395732717 + @ Electronic energy: -1426.536900541955 + + @ Final gradient norm: 0.000005579200 + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 104.94 seconds + >>>> Total wall time used in SIRIUS : 105.04 seconds + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.13721 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062427 -0.044775 -0.013399 + + Center of mass gauge origin : 0.062427 -0.044775 -0.013399 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:47:43 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:05 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 5 seconds + >>>> Total wall time used in ABACUS: 2 minutes 9 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.3985504619 -3.0880817690 1.9953136785 + C -2.1627659165 -1.8197789241 -3.1083932076 + C -3.6246559583 -4.5965955436 0.2215152460 + C -3.5154931214 -3.9523260193 -2.3445951013 + C 3.6887988440 4.6692687988 -3.0417147737 + C -1.0413420833 -0.9116568681 1.2718299771 + C -0.9307388867 -0.3164722915 -1.3228329503 + O 0.0757348066 -0.1186162736 5.6062257812 + O 4.3202702411 0.3083237859 -1.6456958350 + O 1.2592956530 2.7859121405 2.6660945068 + C 0.1181907831 0.5437513240 3.3582781103 + C 2.9319495715 2.0646902630 -2.2372141787 + O 0.2807380518 1.8574169288 -2.2691015481 + H 1.9768108821 3.5793032512 4.1827702716 + H -2.4614000853 -3.5423003367 3.9913987009 + H -2.0367848469 -1.2847417252 -5.0809089815 + H -4.6602513374 -6.2570555222 0.8303279986 + H -4.4643452844 -5.1106646594 -3.7456300841 + H 3.0553317663 6.0246690812 -1.6111719988 + H 5.7375350818 4.7670385075 -3.2410291458 + H 2.7734235671 5.1732561982 -4.8261017822 + + + + + + Optimization information + ------------------------ + + Iteration number : 10 + End of optimization : F + Energy at this geometry is : -648.146505 + Energy change from last geom. : -0.000012 + Norm of gradient : 0.001518 + Norm of step : 0.115852 + Updated trust radius : 0.137212 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717626 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.50 seconds + >>>> Total wall time used in HERMIT: 13.51 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321442581958 93.9999868177 -1.32D-05 + 1 -648.145640361 7.95946D-02 8.64D-04 1 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320369196184 93.9999868212 -1.32D-05 + 2 -648.146500974 8.74506D-03 -8.61D-04 2 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321591448703 93.9999868170 -1.32D-05 + 3 -648.146510172 3.98058D-03 -9.20D-06 3 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320441973636 93.9999868199 -1.32D-05 + 4 -648.146510126 4.24355D-03 4.56D-08 4 + Virial theorem: -V/T = 2.005155 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320747929507 93.9999868189 -1.32D-05 + 5 -648.146510994 9.82095D-04 -8.67D-07 5 + Virial theorem: -V/T = 2.005151 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320909471181 93.9999868173 -1.32D-05 + 6 -648.146511041 2.27263D-04 -4.74D-08 6 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320891610092 93.9999868179 -1.32D-05 + 7 -648.146511044 1.03741D-04 -2.56D-09 7 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320891725337 93.9999868178 -1.32D-05 + 8 -648.146511044 2.47391D-05 -7.09D-10 8 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320889432978 93.9999868177 -1.32D-05 + 9 -648.146511044 1.00328D-05 -3.93D-11 9 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320889208372 93.9999868177 -1.32D-05 + 10 -648.146511044 3.75524D-06 -9.55D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 221.47 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19794084 -19.19565038 -19.14820153 -19.14707438 -10.33759978 + -10.33391673 -10.27239287 -10.22206809 -10.20997790 -10.20603268 + -10.20406939 -10.20159177 -10.19528835 -1.11938668 -1.11023700 + -1.03659986 -1.02642845 -0.87838197 -0.78834173 -0.78251340 + -0.74774530 -0.68013669 -0.64354699 -0.61024654 -0.58785385 + -0.52832611 -0.50644533 -0.49550773 -0.48272626 -0.46956025 + -0.46740569 -0.45669083 -0.44972976 -0.44652639 -0.41490528 + -0.40544433 -0.40026761 -0.38981920 -0.37996026 -0.36559571 + -0.36033994 -0.32154951 -0.31081715 -0.28497947 -0.28130673 + -0.26961693 -0.25688085 -0.06092477 -0.01678012 -0.00174338 + 0.04247619 0.06211315 + + E(LUMO) : -0.06092477 au (symmetry 1) + - E(HOMO) : -0.25688085 au (symmetry 1) + ------------------------------------------ + gap : 0.19595609 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 107.613 107.974 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146511044454 + @ Nuclear repulsion: 778.399709765655 + @ Electronic energy: -1426.546220810108 + + @ Final gradient norm: 0.000003755240 + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 107.62 seconds + >>>> Total wall time used in SIRIUS : 108.09 seconds + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.11585 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064712 -0.045582 -0.013165 + + Center of mass gauge origin : 0.064712 -0.045582 -0.013165 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:51:49 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 73 % + TWOTEX 00:00:33 27 % + REST 00:00:01 1 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4018014973 -3.0862123722 1.9956809381 + C -2.1587282327 -1.8224003902 -3.1091214319 + C -3.6255402589 -4.5960527645 0.2213040715 + C -3.5111300520 -3.9551996177 -2.3452494182 + C 3.6871430346 4.6706580657 -3.0429499946 + C -1.0408533585 -0.9123996177 1.2718247886 + C -0.9306662955 -0.3171943035 -1.3228424800 + O 0.0769527294 -0.1192490171 5.6054743377 + O 4.3200521063 0.3121343995 -1.6413611181 + O 1.2634794334 2.7829303059 2.6665928717 + C 0.1203753637 0.5417946980 3.3580549639 + C 2.9310002963 2.0663769969 -2.2358441970 + O 0.2803471082 1.8580733356 -2.2686409668 + H 1.9802213699 3.5747247431 4.1845989792 + H -2.4690485703 -3.5378758608 3.9921425719 + H -2.0342021624 -1.2866942631 -5.0815273791 + H -4.6640355205 -6.2545808035 0.8303089352 + H -4.4628506421 -5.1114955937 -3.7460042762 + H 3.0579613245 6.0261184065 -1.6110174228 + H 5.7352465237 4.7672983882 -3.2468986770 + H 2.7678285664 5.1745856109 -4.8251604122 + + + + + + Optimization information + ------------------------ + + Iteration number : 11 + End of optimization : F + Energy at this geometry is : -648.146511 + Energy change from last geom. : -0.000006 + Norm of gradient : 0.001777 + Norm of step : 0.016769 + Updated trust radius : 0.115852 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32718531 ( 82.4% ) + Megabytes written: 499.662 + + >>> Time used in TWOINT is 13.06 seconds + >>>> Total CPU time used in HERMIT: 13.27 seconds + >>>> Total wall time used in HERMIT: 13.87 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321370728385 93.9999865812 -1.34D-05 + 1 -648.146503064 8.68822D-03 7.98D-06 1 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321664513057 93.9999865912 -1.34D-05 + 2 -648.146513480 1.22931D-03 -1.04D-05 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321467284700 93.9999865904 -1.34D-05 + 3 -648.146513453 1.99546D-03 2.66D-08 3 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321536720282 93.9999865926 -1.34D-05 + 4 -648.146513638 4.63210D-04 -1.85D-07 4 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321545343908 93.9999865927 -1.34D-05 + 5 -648.146513648 1.80769D-04 -1.00D-08 5 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321567061709 93.9999865925 -1.34D-05 + 6 -648.146513650 5.39412D-05 -1.90D-09 6 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321553323347 93.9999865926 -1.34D-05 + 7 -648.146513650 1.86203D-05 -1.56D-10 7 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321552857589 93.9999865926 -1.34D-05 + 8 -648.146513650 1.03553D-05 -1.84D-11 8 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321553985868 93.9999865926 -1.34D-05 + 9 -648.146513650 2.14830D-06 -4.55D-12 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 235.94 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19786662 -19.19563001 -19.14809895 -19.14707329 -10.33756394 + -10.33381919 -10.27240004 -10.22208890 -10.20999561 -10.20606250 + -10.20410456 -10.20161397 -10.19518206 -1.11951329 -1.11027624 + -1.03658508 -1.02654876 -0.87844028 -0.78835641 -0.78251207 + -0.74772761 -0.68011847 -0.64353080 -0.61023927 -0.58784796 + -0.52834867 -0.50645648 -0.49545273 -0.48273979 -0.46954272 + -0.46743868 -0.45669613 -0.44981491 -0.44657630 -0.41485998 + -0.40542350 -0.40034370 -0.38980600 -0.37998763 -0.36561326 + -0.36030686 -0.32159275 -0.31076923 -0.28498958 -0.28126953 + -0.26967065 -0.25693839 -0.06088995 -0.01677091 -0.00161756 + 0.04253193 0.06219545 + + E(LUMO) : -0.06088995 au (symmetry 1) + - E(HOMO) : -0.25693839 au (symmetry 1) + ------------------------------------------ + gap : 0.19604844 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 96.488 100.360 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146513650230 + @ Nuclear repulsion: 778.457453689681 + @ Electronic energy: -1426.603967339911 + + @ Final gradient norm: 0.000002148304 + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 96.50 seconds + >>>> Total wall time used in SIRIUS : 100.45 seconds + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius squarely increased due to very good ratio. + Updated trust radius 0.11585 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.065380 -0.045720 -0.012868 + + Center of mass gauge origin : 0.065380 -0.045720 -0.012868 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:55:46 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:28 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:01 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 1 second + >>>> Total wall time used in ABACUS: 2 minutes 1 second + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040348646 -3.0847620430 1.9964830798 + C -2.1578483224 -1.8215983318 -3.1086255134 + C -3.6260792943 -4.5951917597 0.2213208731 + C -3.5094348362 -3.9552226922 -2.3451429050 + C 3.6869655445 4.6705953267 -3.0433408869 + C -1.0434982977 -0.9106030339 1.2731566763 + C -0.9322145020 -0.3159341905 -1.3215514136 + O 0.0683449880 -0.1134219313 5.6072899280 + O 4.3179846305 0.3089597640 -1.6511496145 + O 1.2679809552 2.7805779566 2.6676184180 + C 0.1169568806 0.5438365807 3.3595278753 + C 2.9295213348 2.0654330366 -2.2395000420 + O 0.2789398173 1.8607751761 -2.2659696813 + H 1.9834275794 3.5711796958 4.1868990116 + H -2.4685922218 -3.5389257382 3.9924345138 + H -2.0306690930 -1.2876132526 -5.0812957873 + H -4.6620172151 -6.2556043046 0.8294978380 + H -4.4559035055 -5.1146941003 -3.7468410518 + H 3.0646139049 6.0234966190 -1.6063972917 + H 5.7344046219 4.7643735884 -3.2535738856 + H 2.7629031618 5.1796839804 -4.8214754568 + + + + + + Optimization information + ------------------------ + + Iteration number : 12 + End of optimization : F + Energy at this geometry is : -648.146514 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.000712 + Norm of step : 0.019032 + Updated trust radius : 0.115852 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717773 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 13.00 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.66 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321865808400 93.9999867264 -1.33D-05 + 1 -648.146487579 1.38686D-02 2.61D-05 1 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322072380861 93.9999867256 -1.33D-05 + 2 -648.146514140 1.73082D-03 -2.66D-05 2 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321958079432 93.9999867224 -1.33D-05 + 3 -648.146514249 2.20028D-03 -1.09D-07 3 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321998830640 93.9999867243 -1.33D-05 + 4 -648.146514469 7.22196D-04 -2.20D-07 4 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321985045162 93.9999867239 -1.33D-05 + 5 -648.146514491 3.01050D-04 -2.19D-08 5 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322016840414 93.9999867239 -1.33D-05 + 6 -648.146514496 5.80513D-05 -5.43D-09 6 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322001134433 93.9999867239 -1.33D-05 + 7 -648.146514496 2.02144D-05 -1.88D-10 7 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322001708132 93.9999867239 -1.33D-05 + 8 -648.146514496 9.62094D-06 -2.59D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 247.70 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19783456 -19.19558320 -19.14802299 -19.14709977 -10.33756445 + -10.33373486 -10.27240798 -10.22212707 -10.21003279 -10.20611415 + -10.20415107 -10.20165556 -10.19508124 -1.11962478 -1.11030379 + -1.03653950 -1.02665897 -0.87850738 -0.78838624 -0.78250786 + -0.74771615 -0.68010816 -0.64353908 -0.61022475 -0.58784549 + -0.52839399 -0.50646574 -0.49537612 -0.48276659 -0.46954124 + -0.46748468 -0.45670161 -0.44989341 -0.44664606 -0.41480756 + -0.40542064 -0.40037841 -0.38982190 -0.37996718 -0.36565953 + -0.36034433 -0.32160312 -0.31067701 -0.28501289 -0.28124049 + -0.26974010 -0.25703633 -0.06090457 -0.01672895 -0.00160506 + 0.04257411 0.06223072 + + E(LUMO) : -0.06090457 au (symmetry 1) + - E(HOMO) : -0.25703633 au (symmetry 1) + ------------------------------------------ + gap : 0.19613176 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 84.185 84.301 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146514496390 + @ Nuclear repulsion: 778.440999777432 + @ Electronic energy: -1426.587514273822 + + @ Final gradient norm: 0.000009620938 + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 84.20 seconds + >>>> Total wall time used in SIRIUS : 84.34 seconds + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.01903 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064171 -0.045032 -0.013134 + + Center of mass gauge origin : 0.064171 -0.045032 -0.013134 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:59:30 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:31 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:05 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 5 seconds + >>>> Total wall time used in ABACUS: 2 minutes 6 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4034477945 -3.0851497608 1.9963525075 + C -2.1570567010 -1.8228031621 -3.1090720919 + C -3.6253254267 -4.5960224160 0.2213605583 + C -3.5092268819 -3.9560812017 -2.3450767741 + C 3.6868902734 4.6711265615 -3.0423875778 + C -1.0439397397 -0.9103626711 1.2728044091 + C -0.9318559887 -0.3169037476 -1.3221539721 + O 0.0651100469 -0.1106173069 5.6072376201 + O 4.3184323463 0.3087992680 -1.6519380437 + O 1.2697390022 2.7800514097 2.6662424466 + C 0.1160628694 0.5447048188 3.3588681917 + C 2.9297781714 2.0653399630 -2.2399653668 + O 0.2793605764 1.8602328367 -2.2666035284 + H 1.9844916155 3.5708267386 4.1857224264 + H -2.4703534549 -3.5372084492 3.9927062765 + H -2.0295300968 -1.2893225300 -5.0818093896 + H -4.6626158035 -6.2554764938 0.8299389599 + H -4.4561418221 -5.1154460698 -3.7465706159 + H 3.0706655483 6.0220103504 -1.6007349494 + H 5.7337824808 4.7634968000 -3.2594016121 + H 2.7569320453 5.1841454086 -4.8161547904 + + + + + + Optimization information + ------------------------ + + Iteration number : 13 + End of optimization : F + Energy at this geometry is : -648.146514 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000549 + Norm of step : 0.012431 + Updated trust radius : 0.019032 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717769 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 12.74 seconds + >>>> Total CPU time used in HERMIT: 13.10 seconds + >>>> Total wall time used in HERMIT: 13.19 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321906497937 93.9999864920 -1.35D-05 + 1 -648.146509764 6.34307D-03 4.73D-06 1 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321790543862 93.9999864954 -1.35D-05 + 2 -648.146515186 6.70581D-04 -5.42D-06 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321943912094 93.9999864954 -1.35D-05 + 3 -648.146515226 6.20715D-04 -3.99D-08 3 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321844407238 93.9999864957 -1.35D-05 + 4 -648.146515245 2.20778D-04 -1.89D-08 4 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321844740390 93.9999864961 -1.35D-05 + 5 -648.146515247 1.20699D-04 -1.95D-09 5 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321851703567 93.9999864959 -1.35D-05 + 6 -648.146515248 2.31107D-05 -7.13D-10 6 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321853853685 93.9999864959 -1.35D-05 + 7 -648.146515248 8.45494D-06 -2.75D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 257.78 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19784215 -19.19556642 -19.14796965 -19.14711905 -10.33758451 + -10.33370551 -10.27242350 -10.22215080 -10.21006660 -10.20614373 + -10.20417794 -10.20168502 -10.19506640 -1.11960520 -1.11025710 + -1.03646178 -1.02664834 -0.87853085 -0.78839754 -0.78250751 + -0.74771433 -0.68011462 -0.64353240 -0.61022777 -0.58784155 + -0.52840412 -0.50647401 -0.49533469 -0.48276735 -0.46952955 + -0.46750142 -0.45668253 -0.44989846 -0.44665562 -0.41478507 + -0.40541476 -0.40038806 -0.38981680 -0.37997033 -0.36566154 + -0.36033040 -0.32161795 -0.31064553 -0.28501392 -0.28121242 + -0.26975786 -0.25706375 -0.06094487 -0.01673527 -0.00158179 + 0.04255482 0.06221907 + + E(LUMO) : -0.06094487 au (symmetry 1) + - E(HOMO) : -0.25706375 au (symmetry 1) + ------------------------------------------ + gap : 0.19611888 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 73.692 73.957 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146515247987 + @ Nuclear repulsion: 778.436257970861 + @ Electronic energy: -1426.582773218848 + + @ Final gradient norm: 0.000008454937 + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 73.70 seconds + >>>> Total wall time used in SIRIUS : 74.02 seconds + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.01903 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064214 -0.045066 -0.013469 + + Center of mass gauge origin : 0.064214 -0.045066 -0.013469 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:02:59 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:27 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:01 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 1 second + >>>> Total wall time used in ABACUS: 2 minutes 1 second + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040563861 -3.0846754665 1.9964532446 + C -2.1557810819 -1.8240856010 -3.1093607898 + C -3.6244414477 -4.5968401969 0.2214568512 + C -3.5079856495 -3.9574449766 -2.3450695203 + C 3.6872089972 4.6714033106 -3.0416724780 + C -1.0436658369 -0.9104551189 1.2725903662 + C -0.9306246874 -0.3181544288 -1.3226286251 + O 0.0585312097 -0.1066124632 5.6081725354 + O 4.3193495610 0.3073442475 -1.6561582981 + O 1.2710669951 2.7798023522 2.6655847679 + C 0.1137926027 0.5462200038 3.3588192363 + C 2.9304424200 2.0646706735 -2.2420081845 + O 0.2801198947 1.8594900333 -2.2672210667 + H 1.9841441191 3.5713356245 4.1854046010 + H -2.4724284999 -3.5352685276 3.9931117654 + H -2.0288562351 -1.2903325304 -5.0820200789 + H -4.6615605361 -6.2563716516 0.8302245481 + H -4.4556863034 -5.1164027969 -3.7463799307 + H 3.0820922420 6.0187356953 -1.5916641498 + H 5.7330847105 4.7612476483 -3.2705466799 + H 2.7470051782 5.1917345157 -4.8077234304 + + + + + + Optimization information + ------------------------ + + Iteration number : 14 + End of optimization : F + Energy at this geometry is : -648.146515 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000408 + Norm of step : 0.019032 + Updated trust radius : 0.019032 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716376 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321622527016 93.9999863616 -1.36D-05 + 1 -648.146499984 1.08099D-02 1.53D-05 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321416146404 93.9999863668 -1.36D-05 + 2 -648.146515728 1.12129D-03 -1.57D-05 2 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321649670710 93.9999863676 -1.36D-05 + 3 -648.146515835 1.12309D-03 -1.07D-07 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321513714332 93.9999863671 -1.36D-05 + 4 -648.146515890 4.34470D-04 -5.50D-08 4 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321498123888 93.9999863675 -1.36D-05 + 5 -648.146515899 1.50665D-04 -8.72D-09 5 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321513939748 93.9999863674 -1.36D-05 + 6 -648.146515900 3.36890D-05 -1.21D-09 6 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321517629159 93.9999863674 -1.36D-05 + 7 -648.146515900 1.16951D-05 -6.89D-11 7 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321517810633 93.9999863675 -1.36D-05 + 8 -648.146515900 6.53592D-06 -7.05D-12 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 269.73 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19787527 -19.19556762 -19.14793331 -19.14714708 -10.33762548 + -10.33368801 -10.27244632 -10.22218660 -10.21009998 -10.20617542 + -10.20419919 -10.20171333 -10.19507053 -1.11955190 -1.11021416 + -1.03638185 -1.02660516 -0.87854884 -0.78841059 -0.78251385 + -0.74771711 -0.68012704 -0.64353398 -0.61023719 -0.58784729 + -0.52841552 -0.50648340 -0.49530195 -0.48275746 -0.46953535 + -0.46752102 -0.45664765 -0.44989277 -0.44666300 -0.41476597 + -0.40539297 -0.40038190 -0.38981962 -0.38000946 -0.36566005 + -0.36031015 -0.32162707 -0.31061571 -0.28501348 -0.28118990 + -0.26977530 -0.25709478 -0.06100464 -0.01674828 -0.00159094 + 0.04251029 0.06217366 + + E(LUMO) : -0.06100464 au (symmetry 1) + - E(HOMO) : -0.25709478 au (symmetry 1) + ------------------------------------------ + gap : 0.19609014 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 85.073 117.765 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146515899816 + @ Nuclear repulsion: 778.391749474345 + @ Electronic energy: -1426.538265374161 + + @ Final gradient norm: 0.000006535916 + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 85.09 seconds + >>>> Total wall time used in SIRIUS : 117.83 seconds + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02284 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064101 -0.045132 -0.013980 + + Center of mass gauge origin : 0.064101 -0.045132 -0.013980 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:07:15 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:35 28 % + REST 00:00:01 1 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4045331795 -3.0842383418 1.9965245116 + C -2.1540472998 -1.8247872710 -3.1094378342 + C -3.6239040034 -4.5969745187 0.2212948105 + C -3.5058023931 -3.9585593143 -2.3453519333 + C 3.6871728549 4.6711818131 -3.0418469632 + C -1.0445769458 -0.9096551923 1.2728842830 + C -0.9307518014 -0.3177884703 -1.3224107372 + O 0.0507332773 -0.1023051606 5.6095946807 + O 4.3184225475 0.3059549831 -1.6598480161 + O 1.2735664378 2.7785999404 2.6657786896 + C 0.1112263272 0.5477479796 3.3594315103 + C 2.9297752715 2.0642104850 -2.2438786887 + O 0.2795011559 1.8602436125 -2.2668602341 + H 1.9847648782 3.5707138693 4.1861509229 + H -2.4745002204 -3.5338996039 3.9933623742 + H -2.0260224948 -1.2917282206 -5.0822066987 + H -4.6610207083 -6.2565382130 0.8299691187 + H -4.4514427446 -5.1187777028 -3.7470179355 + H 3.0969824628 6.0153163590 -1.5824844958 + H 5.7316068808 4.7568214732 -3.2855455864 + H 2.7346009634 5.1998018404 -4.7987370943 + + + + + + Optimization information + ------------------------ + + Iteration number : 15 + End of optimization : F + Energy at this geometry is : -648.146516 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000374 + Norm of step : 0.022840 + Updated trust radius : 0.022839 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716470 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.36 seconds + >>>> Total CPU time used in HERMIT: 13.57 seconds + >>>> Total wall time used in HERMIT: 13.65 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321492062442 93.9999864791 -1.35D-05 + 1 -648.146493398 1.29347D-02 2.25D-05 1 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321436463075 93.9999864770 -1.35D-05 + 2 -648.146516194 1.28692D-03 -2.28D-05 2 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321511526763 93.9999864773 -1.35D-05 + 3 -648.146516381 1.04632D-03 -1.87D-07 3 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321451476068 93.9999864766 -1.35D-05 + 4 -648.146516423 5.28694D-04 -4.19D-08 4 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321464953341 93.9999864767 -1.35D-05 + 5 -648.146516437 1.06687D-04 -1.39D-08 5 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321462458546 93.9999864768 -1.35D-05 + 6 -648.146516437 2.88990D-05 -6.93D-10 6 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321466332862 93.9999864768 -1.35D-05 + 7 -648.146516438 1.85379D-05 -3.73D-11 7 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321465945027 93.9999864768 -1.35D-05 + 8 -648.146516438 5.26104D-06 -1.64D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 282.33 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19789824 -19.19558244 -19.14788950 -19.14716088 -10.33764440 + -10.33366054 -10.27245020 -10.22220493 -10.21011485 -10.20618894 + -10.20421169 -10.20172744 -10.19506032 -1.11955319 -1.11022119 + -1.03634594 -1.02659595 -0.87856366 -0.78842482 -0.78251795 + -0.74771410 -0.68013749 -0.64354686 -0.61023966 -0.58786134 + -0.52843068 -0.50649553 -0.49527514 -0.48276170 -0.46955778 + -0.46753795 -0.45662943 -0.44990773 -0.44666722 -0.41472978 + -0.40540048 -0.40038491 -0.38981596 -0.37999262 -0.36565855 + -0.36032103 -0.32164304 -0.31057538 -0.28501489 -0.28116319 + -0.26979652 -0.25713058 -0.06103613 -0.01675118 -0.00159107 + 0.04250765 0.06213588 + + E(LUMO) : -0.06103613 au (symmetry 1) + - E(HOMO) : -0.25713058 au (symmetry 1) + ------------------------------------------ + gap : 0.19609445 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 85.261 85.323 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516437553 + @ Nuclear repulsion: 778.379364191162 + @ Electronic energy: -1426.525880628716 + + @ Final gradient norm: 0.000005261042 + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 85.28 seconds + >>>> Total wall time used in SIRIUS : 85.42 seconds + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02741 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063511 -0.044896 -0.014206 + + Center of mass gauge origin : 0.063511 -0.044896 -0.014206 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:11:04 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 9 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4056990914 -3.0835331284 1.9967992211 + C -2.1523083214 -1.8252203009 -3.1092016955 + C -3.6224109949 -4.5976940277 0.2210157774 + C -3.5032195571 -3.9596054825 -2.3456657963 + C 3.6872600401 4.6707477833 -3.0420062021 + C -1.0464506361 -0.9083939963 1.2735954965 + C -0.9309369217 -0.3170565953 -1.3217268775 + O 0.0416365678 -0.0970243145 5.6113167650 + O 4.3173249237 0.3038894216 -1.6655234890 + O 1.2763056821 2.7770256767 2.6659838442 + C 0.1077941115 0.5498313372 3.3604404452 + C 2.9290377611 2.0634785182 -2.2462374661 + O 0.2786123305 1.8613777608 -2.2655694853 + H 1.9858810508 3.5700536233 4.1866516122 + H -2.4757740197 -3.5335973366 3.9935389265 + H -2.0233320212 -1.2925892357 -5.0820540737 + H -4.6592368446 -6.2575157208 0.8293984504 + H -4.4476789985 -5.1203646141 -3.7476724670 + H 3.1114569035 6.0117119943 -1.5739164090 + H 5.7301342227 4.7522451593 -3.2995880250 + H 2.7233550792 5.2075738243 -4.7902138681 + + + + + + Optimization information + ------------------------ + + Iteration number : 16 + End of optimization : F + Energy at this geometry is : -648.146516 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000475 + Norm of step : 0.021730 + Updated trust radius : 0.027408 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716495 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.18 seconds + >>>> Total CPU time used in HERMIT: 13.57 seconds + >>>> Total wall time used in HERMIT: 13.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321580223520 93.9999866285 -1.34D-05 + 1 -648.146490565 1.37930D-02 2.59D-05 1 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321640294718 93.9999866227 -1.34D-05 + 2 -648.146516456 1.37627D-03 -2.59D-05 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321584204549 93.9999866225 -1.34D-05 + 3 -648.146516704 7.79501D-04 -2.47D-07 3 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321605679614 93.9999866217 -1.34D-05 + 4 -648.146516712 6.74295D-04 -8.69D-09 4 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321629971493 93.9999866218 -1.34D-05 + 5 -648.146516734 1.24618D-04 -2.20D-08 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321609547985 93.9999866220 -1.34D-05 + 6 -648.146516735 3.12860D-05 -8.98D-10 6 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321610117566 93.9999866220 -1.34D-05 + 7 -648.146516735 2.05075D-05 -5.53D-11 7 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321611024603 93.9999866220 -1.34D-05 + 8 -648.146516735 6.16743D-06 -1.84D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 294.09 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792032 -19.19558160 -19.14787304 -19.14716380 -10.33765140 + -10.33364177 -10.27243694 -10.22220300 -10.21010872 -10.20618388 + -10.20420768 -10.20172644 -10.19504467 -1.11959064 -1.11025371 + -1.03636107 -1.02662092 -0.87856425 -0.78843273 -0.78251131 + -0.74771121 -0.68014472 -0.64356886 -0.61023017 -0.58787963 + -0.52844907 -0.50650106 -0.49526649 -0.48276731 -0.46959899 + -0.46754664 -0.45661834 -0.44993542 -0.44667072 -0.41470278 + -0.40541287 -0.40038960 -0.38982048 -0.37996464 -0.36564690 + -0.36035483 -0.32165784 -0.31051595 -0.28502043 -0.28115306 + -0.26981943 -0.25715382 -0.06103739 -0.01673536 -0.00161177 + 0.04253265 0.06208618 + + E(LUMO) : -0.06103739 au (symmetry 1) + - E(HOMO) : -0.25715382 au (symmetry 1) + ------------------------------------------ + gap : 0.19611642 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 84.521 84.587 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516735277 + @ Nuclear repulsion: 778.370178451948 + @ Electronic energy: -1426.516695187225 + + @ Final gradient norm: 0.000006167429 + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 84.53 seconds + >>>> Total wall time used in SIRIUS : 84.65 seconds + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02741 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062725 -0.044579 -0.014423 + + Center of mass gauge origin : 0.062725 -0.044579 -0.014423 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:15:05 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:41 74 % + TWOTEX 00:00:34 25 % + + TOTAL 00:02:15 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 15 seconds + >>>> Total wall time used in ABACUS: 2 minutes 22 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4063251183 -3.0832878927 1.9969446512 + C -2.1516909744 -1.8254893216 -3.1090629999 + C -3.6230742289 -4.5972637864 0.2210997364 + C -3.5025495646 -3.9598655522 -2.3457597615 + C 3.6870705260 4.6709137232 -3.0421213627 + C -1.0466689590 -0.9083906137 1.2738293237 + C -0.9309059194 -0.3168373131 -1.3214261113 + O 0.0394709837 -0.0960960030 5.6118041760 + O 4.3171927844 0.3035991467 -1.6674267403 + O 1.2776863814 2.7759997837 2.6661177556 + C 0.1073113274 0.5499790261 3.3608102535 + C 2.9288958235 2.0634993307 -2.2469030841 + O 0.2782658923 1.8617196855 -2.2648322218 + H 1.9870495858 3.5694833550 4.1866727706 + H -2.4773087670 -3.5329278266 3.9937302004 + H -2.0223248607 -1.2929482136 -5.0819409052 + H -4.6589621867 -6.2577401184 0.8292693484 + H -4.4459102915 -5.1212803175 -3.7479521583 + H 3.1139049926 6.0112319136 -1.5725300137 + H 5.7295472288 4.7517798517 -3.3023167034 + H 2.7210766110 5.2092614888 -4.7886414699 + + + + + + Optimization information + ------------------------ + + Iteration number : 17 + End of optimization : F + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000323 + Norm of step : 0.005129 + Updated trust radius : 0.027408 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716287 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.27 seconds + >>>> Total CPU time used in HERMIT: 13.48 seconds + >>>> Total wall time used in HERMIT: 13.50 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321667990084 93.9999865418 -1.35D-05 + 1 -648.146514926 3.68290D-03 1.81D-06 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321740934247 93.9999865395 -1.35D-05 + 2 -648.146516770 4.11908D-04 -1.84D-06 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321647540275 93.9999865394 -1.35D-05 + 3 -648.146516787 3.03689D-04 -1.71D-08 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321716387377 93.9999865392 -1.35D-05 + 4 -648.146516791 1.35985D-04 -4.22D-09 4 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321706422666 93.9999865392 -1.35D-05 + 5 -648.146516792 6.54083D-05 -8.01D-10 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321702311467 93.9999865393 -1.35D-05 + 6 -648.146516792 1.52559D-05 -2.17D-10 6 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321702170948 93.9999865393 -1.35D-05 + 7 -648.146516792 4.97045D-06 -1.02D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 305.37 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792422 -19.19557037 -19.14789058 -19.14715261 -10.33764549 + -10.33365037 -10.27242403 -10.22218733 -10.21009414 -10.20616602 + -10.20419583 -10.20171406 -10.19504292 -1.11960074 -1.11026155 + -1.03639074 -1.02663221 -0.87854635 -0.78842387 -0.78250171 + -0.74771381 -0.68014060 -0.64357552 -0.61021967 -0.58788693 + -0.52845261 -0.50649307 -0.49528449 -0.48276746 -0.46960313 + -0.46753965 -0.45661710 -0.44994389 -0.44666175 -0.41471377 + -0.40541981 -0.40038079 -0.38981767 -0.37996674 -0.36564553 + -0.36034148 -0.32165899 -0.31050104 -0.28501944 -0.28116406 + -0.26981669 -0.25714148 -0.06101876 -0.01672641 -0.00162487 + 0.04255110 0.06206440 + + E(LUMO) : -0.06101876 au (symmetry 1) + - E(HOMO) : -0.25714148 au (symmetry 1) + ------------------------------------------ + gap : 0.19612272 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 75.506 77.599 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516792206 + @ Nuclear repulsion: 778.366650202220 + @ Electronic energy: -1426.513166994425 + + @ Final gradient norm: 0.000004970452 + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 75.52 seconds + >>>> Total wall time used in SIRIUS : 77.65 seconds + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00513 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062559 -0.044540 -0.014444 + + Center of mass gauge origin : 0.062559 -0.044540 -0.014444 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:18:40 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Optimization information + ------------------------ + + Iteration number : 18 + End of optimization : F + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000138 + Norm of step : 0.002993 + Updated trust radius : 0.005129 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716170 ( 82.4% ) + Megabytes written: 499.626 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.97 seconds + >>>> Total wall time used in HERMIT: 13.98 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321692244489 93.9999865694 -1.34D-05 + 1 -648.146516511 1.47536D-03 2.81D-07 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321720296032 93.9999865703 -1.34D-05 + 2 -648.146516802 1.83753D-04 -2.91D-07 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321674903831 93.9999865704 -1.34D-05 + 3 -648.146516801 2.89420D-04 6.20D-10 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321703803709 93.9999865705 -1.34D-05 + 4 -648.146516805 5.96742D-05 -4.11D-09 4 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321706770784 93.9999865704 -1.34D-05 + 5 -648.146516805 2.62599D-05 -1.59D-10 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321704052816 93.9999865705 -1.34D-05 + 6 -648.146516805 7.80462D-06 -3.55D-11 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 314.86 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792287 -19.19556412 -19.14790815 -19.14714524 -10.33764056 + -10.33366070 -10.27241972 -10.22217862 -10.21008905 -10.20615513 + -10.20419181 -10.20170842 -10.19504423 -1.11959711 -1.11025740 + -1.03640430 -1.02663290 -0.87853600 -0.78841569 -0.78249737 + -0.74771483 -0.68013402 -0.64357183 -0.61021579 -0.58788505 + -0.52844851 -0.50648580 -0.49529316 -0.48276199 -0.46959899 + -0.46753510 -0.45661951 -0.44994094 -0.44665792 -0.41472503 + -0.40542769 -0.40037780 -0.38981552 -0.37994882 -0.36564489 + -0.36034895 -0.32165485 -0.31050506 -0.28501895 -0.28117257 + -0.26981046 -0.25713028 -0.06100812 -0.01672425 -0.00163026 + 0.04255563 0.06206536 + + E(LUMO) : -0.06100812 au (symmetry 1) + - E(HOMO) : -0.25713028 au (symmetry 1) + ------------------------------------------ + gap : 0.19612216 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 64.594 64.846 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516805360 + @ Nuclear repulsion: 778.363252071364 + @ Electronic energy: -1426.509768876725 + + @ Final gradient norm: 0.000007804624 + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 64.61 seconds + >>>> Total wall time used in SIRIUS : 64.93 seconds + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00299 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062635 -0.044579 -0.014388 + + Center of mass gauge origin : 0.062635 -0.044579 -0.014388 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:22:03 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 73 % + TWOTEX 00:00:34 27 % + REST 00:00:01 1 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Final geometry (au) + ------------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Optimization information + ------------------------ + + Iteration number : 19 + End of optimization : T + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000053 + Norm of step : 0.000813 + Updated trust radius : 0.002993 + Total Hessian index : 0 + + + + Center of mass dipole origin : 0.062635 -0.044579 -0.014388 + + Center of mass gauge origin : 0.062635 -0.044579 -0.014388 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -648.1465168054 au (Hartrees) + -17636.96389314 eV + -1701708.4175 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3133303654 au + Mass-velocity correction: -1.6504446663 au + + Total relativistic correction: -0.3371143009 au (0.0520%) + Non-relativistic + relativistic energy: -648.4836311062 au + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.066345 2.710378 9.040847 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.54695967 -1.39023273 -4.63731724 + y 0.47977661 1.21947044 4.06771553 + z -0.77957723 -1.98148755 -6.60953101 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.3034 Angstrom ( 15.6911 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.392667 + bond distance: C C 1.396352 + bond distance: C C 1.401046 + bond distance: C C 1.410209 + bond distance: C C 1.396286 + bond distance: C C 1.409908 + bond distance: C C 1.479264 + bond distance: C O 1.239776 + bond distance: C O 1.380679 + bond distance: C C 1.497296 + bond distance: C O 1.225165 + bond distance: O C 1.409827 + bond distance: O C 1.406803 + bond distance: H O 0.982181 + bond distance: H C 1.083760 + bond distance: H C 1.083536 + bond distance: H C 1.084508 + bond distance: H C 1.085129 + bond distance: H C 1.095337 + bond distance: H C 1.090389 + bond distance: H C 1.093891 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.485 + bond angle: C C H 121.035 + bond angle: C C H 117.479 + bond angle: C C C 120.223 + bond angle: C C H 121.429 + bond angle: C C H 118.348 + bond angle: C C C 119.647 + bond angle: C C H 119.970 + bond angle: C C H 120.383 + bond angle: C C C 119.900 + bond angle: C C H 119.725 + bond angle: C C H 120.374 + bond angle: C C H 108.845 + bond angle: C C H 109.708 + bond angle: C C H 110.621 + bond angle: H C H 109.803 + bond angle: H C H 107.565 + bond angle: H C H 110.259 + bond angle: C C C 117.885 + bond angle: C C C 115.708 + bond angle: C C C 126.404 + bond angle: C C C 120.855 + bond angle: C C O 115.954 + bond angle: C C O 123.106 + bond angle: C O H 108.549 + bond angle: C C O 124.157 + bond angle: C C O 115.563 + bond angle: O C O 120.272 + bond angle: C C O 127.602 + bond angle: C C O 109.585 + bond angle: O C O 122.811 + bond angle: C O C 120.815 + + + + + CPU time statistics for ABACUS + ------------------------------ + + + + + >>>> Total CPU time used in ABACUS: 0.28 seconds + >>>> Total wall time used in ABACUS: 0.29 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<< End of Optimization <<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + Final geometry + -------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + Iter Energy Change GradNorm Index StepLen TrustRad #Rej + ------------------------------------------------------------------------------- + 0 -648.137370 0.000000 0.083829 0 0.500000 0.500000 0 + 1 -648.144717 -0.007348 0.026961 0 0.599994* 0.600000 0 + 2 -648.145621 -0.000904 0.023646 0 0.177173* 0.599994 1 + 3 -648.146079 -0.000457 0.017374 0 0.177173 0.177173 0 + 4 -648.146333 -0.000254 0.005908 0 0.164229* 0.177173 0 + 5 -648.146417 -0.000085 0.004279 0 0.101763* 0.197074 0 + 6 -648.146436 -0.000018 0.003254 0 0.095279* 0.101763 0 + 7 -648.146453 -0.000017 0.003446 0 0.095279 0.095279 0 + 8 -648.146478 -0.000025 0.001950 0 0.054916* 0.114335 0 + 9 -648.146493 -0.000015 0.001377 0 0.114344 0.114335 0 + 10 -648.146505 -0.000012 0.001518 0 0.115852* 0.137212 0 + 11 -648.146511 -0.000006 0.001777 0 0.016769* 0.115852 0 + 12 -648.146514 -0.000003 0.000712 0 0.019032* 0.115852 0 + 13 -648.146514 -0.000001 0.000549 0 0.012431* 0.019032 0 + 14 -648.146515 -0.000001 0.000408 0 0.019032 0.019032 0 + 15 -648.146516 -0.000001 0.000374 0 0.022840 0.022839 0 + 16 -648.146516 -0.000001 0.000475 0 0.021730* 0.027408 0 + 17 -648.146517 0.000000 0.000323 0 0.005129* 0.027408 0 + 18 -648.146517 0.000000 0.000138 0 0.002993* 0.005129 0 + 19 -648.146517 0.000000 0.000053 0 0.000813* 0.002993 0 + + *) Newton step taken. + + Max interatomic separation is 8.3034 Angstrom ( 15.6911 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.392667 + bond distance: C C 1.396352 + bond distance: C C 1.401046 + bond distance: C C 1.410209 + bond distance: C C 1.396286 + bond distance: C C 1.409908 + bond distance: C C 1.479264 + bond distance: C O 1.239776 + bond distance: C O 1.380679 + bond distance: C C 1.497296 + bond distance: C O 1.225165 + bond distance: O C 1.409827 + bond distance: O C 1.406803 + bond distance: H O 0.982181 + bond distance: H C 1.083760 + bond distance: H C 1.083536 + bond distance: H C 1.084508 + bond distance: H C 1.085129 + bond distance: H C 1.095337 + bond distance: H C 1.090389 + bond distance: H C 1.093891 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.485 + bond angle: C C H 121.035 + bond angle: C C H 117.479 + bond angle: C C C 120.223 + bond angle: C C H 121.429 + bond angle: C C H 118.348 + bond angle: C C C 119.647 + bond angle: C C H 119.970 + bond angle: C C H 120.383 + bond angle: C C C 119.900 + bond angle: C C H 119.725 + bond angle: C C H 120.374 + bond angle: C C H 108.845 + bond angle: C C H 109.708 + bond angle: C C H 110.621 + bond angle: H C H 109.803 + bond angle: H C H 107.565 + bond angle: H C H 110.259 + bond angle: C C C 117.885 + bond angle: C C C 115.708 + bond angle: C C C 126.404 + bond angle: C C C 120.855 + bond angle: C C O 115.954 + bond angle: C C O 123.106 + bond angle: C O H 108.549 + bond angle: C C O 124.157 + bond angle: C C O 115.563 + bond angle: O C O 120.272 + bond angle: C C O 127.602 + bond angle: C C O 109.585 + bond angle: O C O 122.811 + bond angle: C O C 120.815 + + + + Geometry converged in 20 iterations! + + Energy at final geometry is : -648.146517 a.u. + Energy change during optimization : -0.009147 a.u. + -24.016 kJ/mol + + >>>> Total CPU time used in DALTON: 1 hour 22 minutes 38 seconds + >>>> Total wall time used in DALTON: 1 hour 28 minutes 24 seconds + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 diff --git a/kml-dalton-2011.0/hf/aspirin.dal b/kml-dalton-2011.0/hf/aspirin.dal new file mode 100644 index 0000000..2a75f46 --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.dal @@ -0,0 +1,6 @@ +**DALTON INPUT +.RUN WAVE FUNCTIONS +.OPTIMIZE +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT \ No newline at end of file diff --git a/kml-dalton-2011.0/hf/aspirin.mol b/kml-dalton-2011.0/hf/aspirin.mol new file mode 100644 index 0000000..c238f46 --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.mol @@ -0,0 +1,31 @@ +BASIS +6-31G + Aspirin + For qmspeedtest +Atomtypes=5 Angstrom +Charge=6.0 Atoms=7 +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +Charge=8.0 Atoms=3 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +Charge=6.0 Atoms=2 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +Charge=8.0 Atoms=1 +O -1.36167 0.82832 -0.65825 +Charge=1.0 Atoms=8 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 diff --git a/kml-dalton-2011.0/hf/aspirin.out b/kml-dalton-2011.0/hf/aspirin.out new file mode 100644 index 0000000..dc4303c --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.out @@ -0,0 +1,6700 @@ + + + **************************************************************************** + *************** DALTON2011 - An electronic structure program *************** + **************************************************************************** + + This is output from DALTON Release Dalton2011 (Rev. 0, July 2011) + ---------------------------------------------------------------------------- + NOTE: + + DALTON is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + an appropriate citation would be: + + "Dalton, a molecular electronic structure program, + Release Dalton2011 (2011), see http://daltonprogram.org" + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Gao Bin, University of Tromsoe, Norway (ECP with Gen1Int) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, SDU - Odense University, Denmark (SOPPA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Helsinki, Finland (CCSD(R12)) + Luca Frediani, University of Tromsoe, Norway (PCM) + Christof Haettig, Ruhr University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Brano Jansik University of Aarhus Denmark (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, University of Tromsoe, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Sheela Kirpekar, SDU - Odense University, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, University of Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, Univ. of Southern Denmark, Denmark (Parallel CI) + Rika Kobayashi, ANU Supercomputer Facility, Australia (DIIS in CC, London in MCSCF) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (QM/MM code) + Henrik Koch, University of Trondheim, Norway (CC module, Cholesky decomposition) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM code) + Christian Neiss, Univ. Erlangen-Nürnberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM code) + Patrick Norman, University of Linkoeping, Sweden (cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Anders Osted, Copenhagen University, Denmark (QM/MM code) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, University of Tromsoe, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C.M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, CNRS/ULP Toulouse, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Arnfinn H. Steindal, University of Tromsoe, Norway (parallel QM/MM) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Mon Jan 6 05:02:51 2014 + Host name : wn448 + + * Work memory size : 207360000 = 1.545 gigabytes. + + * Directories for basis set searches: + 1) /home/langner/qmspeedtest/kml-dalton-2011/hf + 2) /usr/local/dalton/2011/basis + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Chosen parameters for *OPTIMI : + ------------------------------- + + Default 1st order method will be used: BFGS update. + Optimization will be performed in redundant internal coordinates. + Model Hessian will be used as initial Hessian. + The model Hessian parameters of Roland Lindh will be used. + + + Trust region method will be used to control step (default). + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + >>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>> + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Read .mol file to determine number of atoms: + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + No symmetry elements were found. + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: Aspirin + 2: For qmspeedtest + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 7 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 2 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 3 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 4 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 1 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 5 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 8 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + "/usr/local/dalton/2011/basis/6-31G" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + Symmetry Independent Centres + ---------------------------- + 8 : 0.00000000 0.00000000 5.71883561 Isotope 1 + 8 : 3.95144317 0.00000000 -2.20849793 Isotope 1 + 8 : 0.99138422 2.91260306 2.86640618 Isotope 1 + 8 : 0.10219381 2.16216878 -1.97618094 Isotope 1 + 6 : 3.71978439 4.45353682 -3.14945415 Isotope 1 + 6 : -3.31766535 -3.84347988 -2.37247030 Isotope 1 + 6 : -3.37851418 -4.60575581 0.14691276 Isotope 1 + 6 : 2.68468284 1.92648656 -2.39437245 Isotope 1 + 6 : -2.13807820 -1.58311859 -3.03180069 Isotope 1 + 6 : -2.26931737 -3.09959577 2.01332625 Isotope 1 + 6 : -0.00359526 0.66786567 3.51445800 Isotope 1 + 6 : -1.00048527 -0.09414850 -1.16264025 Isotope 1 + 6 : -1.07649813 -0.81198757 1.38517479 Isotope 1 + 1 : 5.76101631 4.29586122 -3.44373713 Isotope 1 + 1 : 2.84511778 5.07035197 -4.91473298 Isotope 1 + 1 : -4.18503464 -5.01259262 -3.82206577 Isotope 1 + 1 : -4.29100008 -6.37231731 0.66619277 Isotope 1 + 1 : 3.37981373 5.82939719 -1.64716317 Isotope 1 + 1 : -2.09225099 -0.99031716 -4.99704044 Isotope 1 + 1 : 1.58438379 3.59364075 4.48460368 Isotope 1 + 1 : -2.34562932 -3.72325845 3.97361083 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +Full point group is: C(1) +Represented as: C1 + + + Isotopic Masses + --------------- + + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + O 15.994915 + O 15.994915 + O 15.994915 + C 12.000000 + C 12.000000 + O 15.994915 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + + Total mass: 180.042260 amu + Natural abundance: 89.551 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 5 + Total number of atoms: 21 + + Basis set used is "6-31G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 7 6.0000 22 9 [10s4p|3s2p] + O 3 8.0000 22 9 [10s4p|3s2p] + C 2 6.0000 22 9 [10s4p|3s2p] + O 1 8.0000 22 9 [10s4p|3s2p] + H 8 1.0000 4 2 [4s|2s] + ---------------------------------------------------------------------- + total: 21 94.0000 318 133 + ---------------------------------------------------------------------- + + Threshold for integrals: 1.00D-15 + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 465.853973 0.639976 0.694851 -0.328045 + IB 658.879768 0.153174 0.302990 0.940603 + IC 1003.900338 0.752973 -0.652211 0.087474 + + + Rotational constants + -------------------- + + A B C + + 1084.8443 767.0277 503.4155 MHz + 0.036187 0.025585 0.016792 cm-1 + + +@ Nuclear repulsion energy : 782.661165278018 Hartree + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32928062 ( 82.9% ) + Megabytes written: 502.869 + + >>> Time used in TWOINT is 12.93 seconds + >>>> Total CPU time used in HERMIT: 13.20 seconds + >>>> Total wall time used in HERMIT: 13.51 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 73 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -20.686299 -20.685440 -20.684293 -20.683719 -11.364887 + -11.357262 -11.355387 -11.353941 -11.351727 -11.349007 + -11.347607 -11.347253 -11.344149 -2.048467 -1.861079 + -1.851534 -1.569434 -1.481733 -1.424955 -1.386151 + -1.252068 -1.052620 -0.969028 -0.920476 -0.868620 + -0.841874 -0.787271 -0.756904 -0.748634 -0.728702 + -0.697590 -0.666649 -0.642210 -0.610388 -0.596123 + -0.590881 -0.584465 -0.573330 -0.550212 -0.534161 + -0.488981 -0.477522 -0.476171 -0.467060 -0.440136 + -0.421080 -0.385817 -0.289254 -0.270695 -0.244308 + -0.222468 -0.217811 -0.205328 -0.175564 -0.172115 + -0.161438 -0.155184 -0.151004 -0.132114 -0.123593 + -0.121971 -0.121928 -0.120788 -0.117763 -0.116079 + -0.115549 -0.112802 -0.102558 -0.097709 -0.095917 + -0.094684 -0.082601 -0.075879 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Mon Jan 6 05:03:05 2014 + Host name : wn448 + + Title lines from ".mol" input file: + Aspirin + For qmspeedtest + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + + Restricted, closed shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option. + + Wave function specification + ============================ + For the wave function of type : >>> HF <<< + Number of closed shell electrons 94 + Number of electrons in active shells 0 + Total charge of the molecule 0 + + Spin multiplicity 1 + Total number of symmetries 1 + Reference state symmetry 1 + + Orbital specifications + ====================== + Abelian symmetry species All | 1 + --- | --- + Occupied SCF orbitals 47 | 47 + Secondary orbitals 86 | 86 + Total number of orbitals 133 | 133 + Number of basis functions 133 | 133 + + Optimization information + ======================== + Number of configurations 1 + Number of orbital rotations 4042 + ------------------------------------------ + Total number of variables 4043 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.58 seconds + 1 -642.519486386 5.44412D+00 -6.43D+02 1 + Virial theorem: -V/T = 2.002222 + MULPOP C 0.14; C 0.05; C 0.15; C 0.27; C 0.30; C 0.38; C 0.66; O -1.02; O -1.06; O -0.57; + C 0.97; C 1.35; O -0.75; H 0.25; H -0.22; H -0.22; H -0.20; H -0.21; H -0.08; H -0.12; + H -0.08; + ----------------------------------------------------------------------------- + 2 -643.977300008 3.55874D+00 -1.46D+00 2 + Virial theorem: -V/T = 2.002437 + MULPOP C -0.17; C -0.20; C -0.18; C -0.20; C -0.77; C -0.39; C 0.11; O 0.38; O 0.22; O -0.57; + C -0.10; C -0.14; O -0.30; H 0.42; H 0.30; H 0.25; H 0.25; H 0.26; H 0.28; H 0.28; + H 0.27; + ----------------------------------------------------------------------------- + 3 -644.615296233 9.02143D-01 -6.38D-01 3 + Virial theorem: -V/T = 1.998785 + MULPOP C -0.18; C -0.20; C -0.22; C -0.17; C -0.53; C -0.01; C 0.38; O -0.68; O -0.63; O -0.62; + C 0.81; C 0.83; O -0.66; H 0.40; H 0.24; H 0.21; H 0.20; H 0.21; H 0.21; H 0.19; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.655834265 2.84905D-01 -4.05D-02 4 + Virial theorem: -V/T = 2.000497 + MULPOP C -0.14; C -0.18; C -0.18; C -0.14; C -0.51; C -0.11; C 0.37; O -0.51; O -0.52; O -0.73; + C 0.74; C 0.74; O -0.75; H 0.44; H 0.25; H 0.22; H 0.20; H 0.21; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.660736207 6.99700D-02 -4.90D-03 5 + Virial theorem: -V/T = 2.000495 + MULPOP C -0.16; C -0.19; C -0.21; C -0.17; C -0.52; C -0.12; C 0.39; O -0.56; O -0.54; O -0.71; + C 0.78; C 0.75; O -0.72; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.661136801 2.11180D-02 -4.01D-04 6 + Virial theorem: -V/T = 2.000258 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.661197978 5.58628D-03 -6.12D-05 7 + Virial theorem: -V/T = 2.000290 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.661202522 3.01242D-03 -4.54D-06 8 + Virial theorem: -V/T = 2.000294 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.661203406 8.94684D-04 -8.84D-07 9 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.661203565 4.74039D-04 -1.59D-07 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.661203609 1.70112D-04 -4.44D-08 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.661203618 8.56760D-05 -8.76D-09 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 13 -644.661203620 2.79372D-05 -1.86D-09 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 14 -644.661203620 9.57114D-06 -2.28D-10 10 + + *** DIIS converged in 14 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.63461258 -20.63041562 -20.58085612 -20.57431283 -11.42428139 + -11.42048264 -11.34247976 -11.28308420 -11.27343587 -11.27293231 + -11.26427341 -11.26018801 -11.24861529 -1.50354735 -1.48776259 + -1.39425869 -1.38225049 -1.18481663 -1.07022421 -1.05721237 + -1.01514793 -0.91761627 -0.86912938 -0.82752129 -0.79586605 + -0.73069930 -0.71972797 -0.70142789 -0.69474860 -0.67590592 + -0.66570031 -0.64877306 -0.63299122 -0.62357417 -0.59671773 + -0.58586684 -0.56790752 -0.56193434 -0.53245529 -0.52345076 + -0.52090860 -0.48550967 -0.47620940 -0.46680381 -0.45747253 + -0.36640890 -0.35391983 0.07225209 0.12199363 0.15600191 + 0.21277176 0.21646686 + + E(LUMO) : 0.07225209 au (symmetry 1) + - E(HOMO) : -0.35391983 au (symmetry 1) + ------------------------------------------ + gap : 0.42617193 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.958 9.622 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.661203620176 + @ Nuclear repulsion: 782.661165278018 + @ Electronic energy: -1427.322368898194 + + @ Final gradient norm: 0.000009571138 + + + Date and time (Linux) : Mon Jan 6 05:03:14 2014 + Host name : wn448 + + (Only coefficients >0.0100 are printed.) + + Molecular orbitals for symmetry species 1 + ------------------------------------------ + + Orbital 43 44 45 46 47 48 49 + 3 C :1s 0.0353 -0.0462 -0.0087 -0.0025 -0.0122 -0.0471 0.0271 + 4 C :2px 0.0190 0.0158 0.0326 -0.1332 -0.2259 0.1627 0.2419 + 5 C :2py 0.0220 0.0453 0.0262 0.0747 0.1246 -0.0968 -0.1323 + 6 C :2pz -0.0743 0.0046 -0.0130 0.0204 0.0320 -0.0214 -0.0338 + 7 C :2px 0.0215 0.0265 0.0210 -0.0976 -0.1899 0.2619 0.4404 + 8 C :2py 0.0355 0.0463 0.0145 0.0499 0.1029 -0.1712 -0.2343 + 9 C :2pz -0.0717 0.0471 -0.0019 0.0161 0.0321 -0.0184 -0.0752 + 10 C :1s -0.0115 0.0082 0.0058 0.0013 -0.0003 0.0010 0.0001 + 11 C :1s 0.0199 -0.0169 -0.0184 -0.0015 0.0001 -0.0021 0.0019 + 12 C :1s 0.0717 0.0202 -0.0051 -0.0157 0.0162 0.0039 -0.0291 + 13 C :2px 0.0703 -0.0475 -0.0322 0.1574 0.2332 0.0760 0.2362 + 14 C :2py 0.0508 -0.0390 -0.0458 -0.0965 -0.1306 -0.0449 -0.1350 + 15 C :2pz 0.0502 -0.0744 -0.0193 -0.0288 -0.0337 -0.0136 -0.0333 + 16 C :2px 0.0366 -0.0212 -0.0071 0.1305 0.1978 0.1250 0.4464 + 17 C :2py -0.0012 -0.0065 -0.0109 -0.0772 -0.1138 -0.0905 -0.2258 + 18 C :2pz 0.0371 -0.0202 -0.0125 -0.0309 -0.0113 -0.0053 -0.0902 + 21 C :1s -0.0041 0.0434 0.0100 -0.0021 0.0090 0.0119 -0.0061 + 22 C :2px 0.0331 -0.0366 0.0056 0.1200 -0.2503 0.0776 -0.2257 + 23 C :2py -0.0116 -0.0236 -0.0293 -0.0686 0.1396 -0.0434 0.1263 + 24 C :2pz 0.0391 -0.0306 -0.0028 -0.0198 0.0363 -0.0107 0.0330 + 25 C :2px 0.0192 -0.0189 0.0040 0.0960 -0.2125 0.1401 -0.4191 + 26 C :2py -0.0155 -0.0073 -0.0227 -0.0548 0.1245 -0.0637 0.2248 + 27 C :2pz 0.0201 -0.0016 0.0015 -0.0167 0.0288 -0.0218 0.0630 + 29 C :1s -0.0179 -0.0034 0.0055 0.0022 -0.0012 -0.0005 0.0013 + 30 C :1s -0.0407 -0.0159 0.0072 0.0019 -0.0116 -0.0161 0.0317 + 31 C :2px -0.0005 -0.0011 0.0294 0.2589 -0.0192 -0.2321 -0.0108 + 32 C :2py -0.0605 0.0295 0.0293 -0.1419 0.0087 0.1297 0.0088 + 33 C :2pz -0.0495 0.0211 -0.0061 -0.0367 0.0024 0.0345 0.0011 + 34 C :2px -0.0070 -0.0013 0.0179 0.2148 -0.0165 -0.3760 -0.0180 + 35 C :2py -0.0495 0.0183 0.0143 -0.1167 0.0054 0.2027 0.0241 + 36 C :2pz -0.0313 0.0112 -0.0027 -0.0298 -0.0020 0.0525 0.0038 + 37 C :1s 0.0002 0.0035 -0.0219 0.0002 -0.0012 -0.0016 0.0048 + 38 C :1s -0.0012 -0.0044 0.0366 -0.0004 0.0034 0.0034 -0.0048 + 39 C :1s 0.0031 -0.0297 0.1540 0.0035 -0.0143 -0.0087 -0.0439 + 40 C :2px 0.0126 -0.0105 -0.0227 0.0034 -0.0105 -0.0034 0.0055 + 41 C :2py 0.0199 0.0512 -0.2236 0.0034 -0.0159 -0.0140 0.0224 + 42 C :2pz 0.0496 -0.0128 0.0553 -0.0045 0.0034 0.0005 -0.0060 + 43 C :2px 0.0055 -0.0105 0.0051 0.0054 -0.0113 -0.0073 0.0313 + 44 C :2py 0.0152 0.0403 -0.1478 0.0028 -0.0054 -0.0187 0.0488 + 45 C :2pz 0.0248 -0.0069 0.0335 0.0015 0.0036 0.0248 -0.0115 + 46 C :1s 0.0203 0.0152 0.0057 -0.0005 0.0000 -0.0005 -0.0003 + 47 C :1s -0.0353 -0.0186 -0.0169 -0.0015 0.0000 -0.0012 -0.0004 + 48 C :1s -0.1421 -0.1711 -0.0402 0.0102 0.0105 0.0394 -0.0234 + 49 C :2px -0.0308 -0.0635 -0.0222 -0.2892 0.0239 -0.1930 -0.0079 + 50 C :2py -0.0634 -0.0756 -0.0465 0.1605 -0.0119 0.1100 0.0027 + 51 C :2pz 0.0535 -0.1719 -0.0181 0.0305 -0.0040 0.0236 0.0022 + 52 C :2px -0.0006 -0.0882 -0.0106 -0.2593 0.0095 -0.3582 0.0100 + 53 C :2py 0.0038 -0.1000 -0.0331 0.1425 -0.0267 0.1492 0.0448 + 54 C :2pz 0.0325 -0.2368 -0.0263 0.0371 -0.0210 0.0303 0.0493 + 56 C :1s 0.0079 0.0151 -0.0030 0.0005 -0.0023 -0.0001 -0.0008 + 57 C :1s 0.0261 -0.0713 0.0084 0.0035 -0.0025 0.0189 0.0004 + 58 C :2px -0.0234 0.0261 0.0054 -0.1020 0.2466 0.1829 -0.2646 + 59 C :2py -0.0281 0.0034 0.0738 0.0658 -0.1544 -0.1098 0.1582 + 60 C :2pz -0.0811 0.1167 0.0133 0.0187 -0.0323 -0.0226 0.0347 + 61 C :2px -0.0062 0.0478 0.0101 -0.0774 0.2160 0.2814 -0.4493 + 62 C :2py -0.0159 0.0679 0.0182 0.0287 -0.0767 -0.1108 0.1748 + 63 C :2pz -0.0023 0.0424 0.0176 0.0105 -0.0369 -0.0569 0.0919 + 66 O :1s -0.0176 -0.0301 -0.0058 0.0032 -0.0017 0.0062 0.0121 + 67 O :2px -0.1557 -0.2273 -0.0673 0.1447 0.0017 0.1924 -0.0255 + 68 O :2py -0.1517 -0.4400 -0.0987 -0.0780 -0.0034 -0.0962 0.0138 + 69 O :2pz 0.0032 -0.1428 -0.0301 -0.0275 0.0003 -0.0307 0.0023 + 70 O :2px -0.1133 -0.1621 -0.0509 0.1224 0.0005 0.2382 -0.0231 + 71 O :2py -0.1058 -0.3172 -0.0731 -0.0664 -0.0017 -0.1185 0.0103 + 72 O :2pz 0.0066 -0.0902 -0.0192 -0.0237 0.0014 -0.0387 -0.0040 + 74 O :1s -0.0003 0.0049 -0.0130 0.0054 -0.0114 -0.0028 0.0063 + 75 O :1s -0.0001 -0.0062 0.0260 0.0030 -0.0012 0.0042 -0.0049 + 76 O :2px -0.0693 0.1290 -0.4085 0.0044 -0.0102 -0.0020 0.0122 + 77 O :2py -0.0699 0.1021 -0.3113 -0.0075 0.0220 0.0080 -0.0010 + 78 O :2pz -0.3632 0.0782 0.1725 0.0305 -0.0006 0.0087 0.0551 + 79 O :2px -0.0543 0.0958 -0.3053 0.0050 -0.0139 -0.0083 0.0214 + 80 O :2py -0.0554 0.0726 -0.2178 -0.0046 0.0144 0.0080 -0.0039 + 81 O :2pz -0.2842 0.0638 0.1279 0.0231 -0.0002 0.0013 0.0645 + 82 O :1s 0.0067 -0.0119 -0.0027 0.0001 0.0005 0.0011 -0.0001 + 83 O :1s -0.0273 0.0063 0.0020 -0.0001 -0.0013 -0.0023 0.0001 + 84 O :1s 0.0384 0.1842 0.0412 -0.0014 -0.0037 -0.0137 0.0016 + 85 O :2px 0.0541 -0.0763 -0.0151 0.0272 -0.0098 0.1143 0.0068 + 86 O :2py -0.1190 -0.1665 -0.0483 -0.0118 0.0033 -0.0550 -0.0031 + 87 O :2pz 0.1009 0.1211 0.0299 -0.0037 0.0048 -0.0166 -0.0015 + 88 O :2px 0.0370 -0.0744 -0.0158 0.0209 -0.0070 0.1366 -0.0083 + 89 O :2py -0.1123 -0.1662 -0.0443 -0.0089 0.0036 -0.0631 -0.0002 + 90 O :2pz 0.0770 0.1151 0.0324 -0.0027 0.0015 -0.0256 0.0008 + 91 C :1s -0.0035 0.0121 0.0050 0.0006 -0.0004 -0.0006 0.0013 + 92 C :1s 0.0098 -0.0331 -0.0141 -0.0015 -0.0003 0.0013 0.0003 + 93 C :1s -0.0147 0.0313 -0.0123 -0.0091 0.0196 0.0176 -0.0567 + 94 C :2px -0.0167 0.0503 0.0113 -0.0035 0.0054 -0.2414 0.0093 + 95 C :2py 0.0272 0.0742 0.0261 0.0036 -0.0024 0.1189 -0.0045 + 96 C :2pz -0.0264 0.0731 0.0252 0.0044 -0.0020 0.0343 0.0006 + 97 C :2px -0.0457 -0.0825 -0.0142 0.0178 -0.0025 -0.2443 0.0373 + 98 C :2py -0.0564 -0.1713 -0.0282 -0.0037 -0.0035 0.1232 0.0014 + 99 C :2pz 0.0285 -0.0118 0.0048 -0.0020 -0.0056 0.0230 0.0049 + 100 C :1s 0.0008 0.0050 -0.0216 -0.0054 0.0134 0.0132 -0.0214 + 101 C :1s 0.0007 -0.0079 0.0446 0.0141 -0.0358 -0.0348 0.0455 + 102 C :1s -0.0071 -0.0375 0.1229 0.0147 -0.0337 -0.0803 0.1819 + 103 C :2px -0.0261 0.0001 0.0570 -0.0296 0.0808 0.0561 -0.0871 + 104 C :2py -0.0364 -0.0150 0.1262 0.0011 0.0072 0.0033 -0.0101 + 105 C :2pz -0.1293 0.0463 -0.0318 0.0180 -0.0095 0.0071 -0.0313 + 106 C :2px -0.0122 0.0496 -0.1347 -0.0086 0.0266 0.0428 -0.0866 + 107 C :2py -0.0193 0.0045 0.0231 -0.0070 0.0299 0.0188 -0.0184 + 108 C :2pz -0.0902 0.0169 0.0228 0.0068 -0.0108 -0.0122 -0.0697 + 109 O :1s -0.0026 -0.0049 0.0128 0.0053 -0.0131 -0.0077 0.0120 + 110 O :1s 0.0066 0.0070 -0.0047 -0.0133 0.0330 0.0165 -0.0240 + 111 O :1s 0.0133 0.0366 -0.1840 -0.0195 0.0441 0.0451 -0.0862 + 112 O :2px 0.0680 0.0214 -0.2141 0.0272 -0.0768 -0.0220 0.0244 + 113 O :2py 0.1057 -0.0689 0.0392 -0.0399 0.0905 0.0351 -0.0415 + 114 O :2pz 0.3576 -0.1144 -0.0039 -0.0134 0.0089 -0.0018 0.0185 + 115 O :2px 0.0573 0.0375 -0.2322 0.0241 -0.0703 -0.0194 0.0170 + 116 O :2py 0.0839 -0.0542 0.0358 -0.0371 0.0867 0.0490 -0.0656 + 117 O :2pz 0.3024 -0.1104 0.0029 -0.0110 0.0068 -0.0014 0.0309 + 118 H :1s 0.0217 -0.0183 -0.0063 0.0006 0.0013 0.0026 0.0011 + 119 H :1s -0.0001 -0.0450 -0.0157 -0.0006 0.0016 0.0092 0.0012 + 120 H :1s -0.0470 0.0057 -0.0113 0.0016 -0.0003 0.0011 -0.0001 + 121 H :1s -0.0139 0.0198 -0.0046 0.0005 -0.0010 -0.0057 0.0020 + 122 H :1s -0.0147 0.0389 -0.0060 0.0012 0.0013 0.0017 -0.0021 + 123 H :1s -0.0194 0.0403 -0.0077 -0.0015 0.0099 0.0144 -0.0132 + 124 H :1s 0.0046 0.0235 0.0195 0.0007 -0.0003 -0.0001 -0.0004 + 125 H :1s 0.0013 0.0169 0.0137 0.0009 0.0013 0.0034 -0.0042 + 126 H :1s 0.0438 -0.0300 -0.0179 -0.0016 0.0003 -0.0009 -0.0005 + 127 H :1s 0.0349 -0.0245 -0.0172 -0.0016 0.0001 -0.0024 -0.0028 + 128 H :1s 0.0382 0.0138 -0.0571 -0.0025 -0.0022 -0.0039 0.0079 + 129 H :1s 0.0408 -0.0005 -0.0679 -0.0066 0.0004 -0.0011 0.0132 + 130 H :1s 0.0029 -0.0104 0.0029 0.0033 -0.0078 -0.0035 0.0059 + 131 H :1s 0.0025 -0.0008 -0.0345 0.0015 -0.0046 -0.0066 0.0142 + 132 H :1s -0.0358 0.0213 -0.0566 0.0025 0.0006 0.0046 -0.0097 + 133 H :1s -0.0489 0.0259 -0.0635 0.0042 0.0043 0.0302 -0.0323 + + + + >>>> Total CPU time used in SIRIUS : 9.35 seconds + >>>> Total wall time used in SIRIUS : 10.02 seconds + + + Date and time (Linux) : Mon Jan 6 05:03:14 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.000000 0.000000 0.000000 + + Center of mass gauge origin : 0.000000 0.000000 0.000000 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:03:15 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:03:49 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.2693173727 -3.0995957703 2.0133262459 + C -2.1380782019 -1.5831185937 -3.0318006949 + C -3.3785141822 -4.6057558106 0.1469127633 + C -3.3176653515 -3.8434798764 -2.3724702988 + C 3.7197843911 4.4535368151 -3.1494541475 + C -1.0764981326 -0.8119875692 1.3851747936 + C -1.0004852660 -0.0941485046 -1.1626402505 + O 0.0000000000 0.0000000000 5.7188356089 + O 3.9514431735 0.0000000000 -2.2084979336 + O 0.9913842227 2.9126030559 2.8664061772 + C -0.0035952573 0.6678656687 3.5144579990 + C 2.6846828380 1.9264865551 -2.3943724504 + O 0.1021938101 2.1621687821 -1.9761809379 + H 1.5843837935 3.5936407512 4.4846036843 + H -2.3456293192 -3.7232584549 3.9736108315 + H -2.0922509879 -0.9903171558 -4.9970404374 + H -4.2910000795 -6.3723173112 0.6661927728 + H -4.1850346385 -5.0125926249 -3.8220657653 + H 3.3798137343 5.8293971899 -1.6471631713 + H 5.7610163080 4.2958612248 -3.4437371299 + H 2.8451177844 5.0703519748 -4.9147329753 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -644.6612036202 au (Hartrees) + -17542.12369697 eV + -1692557.7292 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3147142637 au + Mass-velocity correction: -1.6515881703 au + + Total relativistic correction: -0.3368739066 au (0.0523%) + Non-relativistic + relativistic energy: -644.9980775267 au + + + + + Molecular gradient (au) + ----------------------- + + C 0.0050122933 0.0077906488 0.0049537165 + C -0.0021247283 -0.0002331447 -0.0044728364 + C -0.0011290609 0.0001429629 -0.0071037269 + C -0.0005071496 -0.0010555706 0.0001431263 + C -0.0129130199 0.0002189961 0.0013763345 + C 0.0032932540 0.0057915877 -0.0032402660 + C 0.0296894301 0.0109180220 0.0048004573 + O 0.0014308105 0.0007204002 0.0055309672 + O 0.0337276535 -0.0220404078 -0.0017210391 + O -0.0122390731 -0.0066634117 -0.0391524138 + C 0.0102056839 0.0152039278 0.0161614353 + C -0.0259596577 -0.0182178243 0.0065942100 + O -0.0276147660 0.0363172168 -0.0023091626 + H 0.0002012588 -0.0083468333 0.0255803325 + H -0.0027715424 -0.0080703742 0.0118715490 + H -0.0016749961 0.0000052513 -0.0122702552 + H -0.0052488376 -0.0100878107 0.0022482826 + H -0.0046985053 -0.0068911751 -0.0072555767 + H 0.0031719807 0.0048797840 0.0083629807 + H 0.0106556516 0.0003686037 -0.0011214721 + H -0.0005066795 -0.0007508492 -0.0089766431 + + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.116420 2.837656 9.465401 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.59477339 -1.51176306 -5.04269877 + y 0.40370451 1.02611444 3.42274933 + z -0.85420167 -2.17116393 -7.24222333 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.42 seconds + >>>> Total wall time used in ABACUS: 34.44 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4066651554 -3.0728379160 2.0144698230 + C -2.0634196420 -1.6890219384 -3.0256010349 + C -3.4995966993 -4.5851379177 0.1744387784 + C -3.3233001814 -3.8902670390 -2.3534936304 + C 3.6853053436 4.5664723339 -3.1730953327 + C -1.1254379147 -0.8471217051 1.3755488928 + C -0.9885273083 -0.1808055866 -1.1726643790 + O -0.0901520256 -0.0588577777 5.6965729405 + O 4.0608318068 0.1553376916 -2.1054482333 + O 1.2403142010 2.7538820450 2.8695089099 + C -0.0032984019 0.5991319051 3.4936057282 + C 2.7700170473 2.0181938679 -2.3656375585 + O 0.1840114156 2.0385967350 -2.0004629085 + H 1.8833573571 3.4811313553 4.4130760845 + H -2.5325222700 -3.6233052307 3.9689786988 + H -1.9323585994 -1.1255313235 -4.9754471140 + H -4.4705658370 -6.2912071145 0.7098072992 + H -4.1675494558 -5.0516234531 -3.7935775045 + H 3.2071124400 5.9528117409 -1.7337904807 + H 5.7174258969 4.5153247440 -3.4365925985 + H 2.7767692487 5.1101749299 -4.9308316966 + + + + + + Optimization information + ------------------------ + + Iteration number : 0 + End of optimization : F + Energy at this geometry is : -644.661204 + Norm of gradient : 0.101007 + Norm of step : 0.499999 + Updated trust radius : 0.500000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32856110 ( 82.7% ) + Megabytes written: 501.770 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.70 seconds + >>>> Total wall time used in HERMIT: 13.71 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.04 seconds + 1 -644.655365485 3.71337D-01 5.84D-03 1 + Virial theorem: -V/T = 1.999961 + MULPOP C -0.16; C -0.19; C -0.21; C -0.17; C -0.52; C -0.12; C 0.39; O -0.56; O -0.54; O -0.73; + C 0.78; C 0.75; O -0.74; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.670708955 1.08967D-01 -1.53D-02 2 + Virial theorem: -V/T = 1.999811 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.80; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.21; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.672577911 2.86197D-02 -1.87D-03 3 + Virial theorem: -V/T = 1.999928 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.54; O -0.73; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.672682155 1.42935D-02 -1.04D-04 4 + Virial theorem: -V/T = 1.999893 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.672707673 5.52731D-03 -2.55D-05 5 + Virial theorem: -V/T = 1.999895 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.54; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.672712968 2.41013D-03 -5.29D-06 6 + Virial theorem: -V/T = 1.999903 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.672714453 9.98802D-04 -1.49D-06 7 + Virial theorem: -V/T = 1.999900 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.672714697 4.46657D-04 -2.44D-07 8 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.672714753 1.39830D-04 -5.61D-08 9 + Virial theorem: -V/T = 1.999900 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.672714759 5.30576D-05 -5.44D-09 10 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.672714759 1.66312D-05 -6.45D-10 10 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.672714759 6.49771D-06 -5.64D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62456772 -20.62424386 -20.57435157 -20.57246264 -11.42371485 + -11.41666353 -11.34101769 -11.28083058 -11.27057508 -11.26937470 + -11.25990423 -11.25694709 -11.24790549 -1.49631755 -1.48660989 + -1.39326661 -1.37990661 -1.18928270 -1.07151571 -1.06072698 + -1.01986677 -0.92024961 -0.87288765 -0.83098706 -0.79883722 + -0.73254798 -0.71656514 -0.69966037 -0.69406925 -0.67531333 + -0.66654439 -0.64490037 -0.63516455 -0.62546258 -0.59390425 + -0.58552175 -0.57530868 -0.56116668 -0.53600043 -0.52426045 + -0.52045451 -0.48507044 -0.47305026 -0.46475815 -0.45630822 + -0.36601876 -0.35546002 0.07286172 0.12574117 0.16464724 + 0.21486657 0.21767087 + + E(LUMO) : 0.07286172 au (symmetry 1) + - E(HOMO) : -0.35546002 au (symmetry 1) + ------------------------------------------ + gap : 0.42832173 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 9.385 9.412 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.672714759494 + @ Nuclear repulsion: 783.050024323397 + @ Electronic energy: -1427.722739082891 + + @ Final gradient norm: 0.000006497710 + + + Date and time (Linux) : Mon Jan 6 05:04:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 9.40 seconds + >>>> Total wall time used in SIRIUS : 9.43 seconds + + + Date and time (Linux) : Mon Jan 6 05:04:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.60000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.018435 -0.021035 0.006088 + + Center of mass gauge origin : 0.018435 -0.021035 0.006088 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:04:13 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:04:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.37 seconds + >>>> Total wall time used in ABACUS: 34.38 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4669789416 -3.0478547340 2.0119399021 + C -2.0363798674 -1.8328674978 -3.0475733509 + C -3.6364486514 -4.5488364991 0.2256738302 + C -3.4221819872 -3.9343342322 -2.3164422281 + C 3.6233126197 4.6982181225 -3.0764705237 + C -1.0500417229 -0.9283518533 1.3124734979 + C -0.8422811357 -0.3642906203 -1.2513739081 + O -0.2234314474 0.0116196563 5.6345984799 + O 4.2715249321 0.2886622931 -2.0612463139 + O 1.4775415480 2.5939966471 2.7515938042 + C 0.1247687650 0.5063637202 3.3968056131 + C 2.8820735732 2.0579363577 -2.4019738334 + O 0.3048638512 1.8460148426 -2.1115659676 + H 2.0813491045 3.4485747681 4.2246065535 + H -2.6333382238 -3.4886866909 3.9792800767 + H -1.8588144502 -1.3184911520 -4.9944283141 + H -4.7096582067 -6.1663434374 0.8088857272 + H -4.3090649958 -5.0883766768 -3.7222601838 + H 2.9326464122 5.9941023191 -1.6363225065 + H 5.6587530316 4.8202743340 -3.2281665055 + H 2.7535370587 5.2280106793 -4.8486691657 + + + + + + Optimization information + ------------------------ + + Iteration number : 1 + End of optimization : F + Energy at this geometry is : -644.672715 + Energy change from last geom. : -0.011511 + Norm of gradient : 0.035151 + Norm of step : 0.600004 + Updated trust radius : 0.599999 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32777847 ( 82.5% ) + Megabytes written: 500.569 + + >>> Time used in TWOINT is 12.82 seconds + >>>> Total CPU time used in HERMIT: 13.34 seconds + >>>> Total wall time used in HERMIT: 15.98 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.65 seconds + 1 -644.639700358 5.22259D-01 3.30D-02 1 + Virial theorem: -V/T = 1.999619 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.57; O -0.54; O -0.73; + C 0.80; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.670068124 1.55724D-01 -3.04D-02 2 + Virial theorem: -V/T = 1.999746 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.53; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.21; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.673677543 4.96644D-02 -3.61D-03 3 + Virial theorem: -V/T = 1.999749 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.74; + C 0.81; C 0.77; O -0.78; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.673868182 2.04631D-02 -1.91D-04 4 + Virial theorem: -V/T = 1.999773 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.673924872 6.00080D-03 -5.67D-05 5 + Virial theorem: -V/T = 1.999763 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.673932423 2.63149D-03 -7.55D-06 6 + Virial theorem: -V/T = 1.999770 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.673933713 8.95636D-04 -1.29D-06 7 + Virial theorem: -V/T = 1.999766 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.673933874 3.99141D-04 -1.61D-07 8 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.673933907 1.55538D-04 -3.33D-08 9 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.673933914 7.83577D-05 -6.97D-09 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.673933915 2.74802D-05 -1.26D-09 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.673933916 1.01165D-05 -2.03D-10 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 13 -644.673933916 4.17241D-06 -2.30D-11 10 + + *** DIIS converged in 13 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62385472 -20.62016187 -20.57121359 -20.57040380 -11.42438870 + -11.41602410 -11.34132621 -11.27891445 -11.26973134 -11.26713074 + -11.25756541 -11.25517557 -11.24861763 -1.49311550 -1.48436126 + -1.39121572 -1.37630326 -1.19116943 -1.07246502 -1.06301065 + -1.02193401 -0.92358382 -0.87592095 -0.83458571 -0.80181152 + -0.73362263 -0.71620359 -0.69966961 -0.69233713 -0.67464861 + -0.66659488 -0.64338250 -0.63519420 -0.62583998 -0.59051013 + -0.58572086 -0.57734324 -0.56164982 -0.53645207 -0.52396828 + -0.52083750 -0.48380180 -0.47123969 -0.46335353 -0.45553426 + -0.36525779 -0.35521870 0.07205370 0.12755437 0.16670110 + 0.21149362 0.21817309 + + E(LUMO) : 0.07205370 au (symmetry 1) + - E(HOMO) : -0.35521870 au (symmetry 1) + ------------------------------------------ + gap : 0.42727240 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.549 9.160 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.673933915697 + @ Nuclear repulsion: 783.115448851908 + @ Electronic energy: -1427.789382767605 + + @ Final gradient norm: 0.000004172407 + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.56 seconds + >>>> Total wall time used in SIRIUS : 9.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.42000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062670 -0.052497 -0.021447 + + Center of mass gauge origin : 0.062670 -0.052497 -0.021447 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:05:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.47 seconds + >>>> Total wall time used in ABACUS: 34.47 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.5060347019 -3.0192935907 2.0028848590 + C -2.0177193343 -1.8591744873 -3.0599044129 + C -3.6523634631 -4.5361768498 0.2192867275 + C -3.3996200806 -3.9557702622 -2.3254575326 + C 3.5727043548 4.7202919867 -3.0705500488 + C -1.1065874064 -0.8960503479 1.3013837976 + C -0.8710658216 -0.3569866386 -1.2634402288 + O -0.2697980645 0.0318969353 5.6169060637 + O 4.3049596584 0.3505879352 -1.9199718134 + O 1.6003187439 2.4911424630 2.7334808659 + C 0.0114204015 0.5702578323 3.3872998373 + C 2.8979529708 2.1029806194 -2.2731503873 + O 0.3225856957 1.8187409707 -2.1271288976 + H 2.3848245085 3.2760129505 4.1623482610 + H -2.6782664597 -3.4274625214 3.9723613195 + H -1.8098910753 -1.3597755974 -5.0039441179 + H -4.7256900345 -6.1473846558 0.8032371197 + H -4.2748586372 -5.1175333794 -3.7298675771 + H 2.8591882734 6.0490244793 -1.6846270384 + H 5.5964397057 4.8773788811 -3.2349174939 + H 2.6832520325 5.1626336233 -4.8568646186 + + + + + + Optimization information + ------------------------ + + Iteration number : 2 + End of optimization : F + Energy at this geometry is : -644.673934 + Energy change from last geom. : -0.001219 + Norm of gradient : 0.037126 + Norm of step : 0.420002 + Updated trust radius : 0.420003 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32835150 ( 82.7% ) + Megabytes written: 501.449 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.19 seconds + >>>> Total wall time used in HERMIT: 14.14 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.76 seconds + 1 -644.662260179 3.12363D-01 1.17D-02 1 + Virial theorem: -V/T = 1.999585 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.672999982 9.27779D-02 -1.07D-02 2 + Virial theorem: -V/T = 1.999635 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.674325588 2.53537D-02 -1.33D-03 3 + Virial theorem: -V/T = 1.999637 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.674394645 1.28660D-02 -6.91D-05 4 + Virial theorem: -V/T = 1.999652 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 5 -644.674414900 4.00327D-03 -2.03D-05 5 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 6 -644.674418533 2.14734D-03 -3.63D-06 6 + Virial theorem: -V/T = 1.999647 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 7 -644.674419589 8.36583D-04 -1.06D-06 7 + Virial theorem: -V/T = 1.999649 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 8 -644.674419811 3.21264D-04 -2.22D-07 8 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 9 -644.674419836 1.14670D-04 -2.52D-08 9 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 10 -644.674419839 5.27656D-05 -2.89D-09 10 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 11 -644.674419840 1.60560D-05 -3.91D-10 10 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 12 -644.674419840 6.51198D-06 -4.82D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62223660 -20.61810167 -20.57082173 -20.56817017 -11.42468367 + -11.41507273 -11.34156559 -11.27777968 -11.26921880 -11.26619577 + -11.25658973 -11.25428261 -11.24714358 -1.49237912 -1.48280928 + -1.38974887 -1.37705181 -1.19238815 -1.07362816 -1.06456352 + -1.02268320 -0.92464709 -0.87764716 -0.83571658 -0.80361953 + -0.73440844 -0.71669165 -0.69885662 -0.69116308 -0.67434818 + -0.66719856 -0.64273807 -0.63626413 -0.62618901 -0.58997884 + -0.58574425 -0.57743655 -0.56136952 -0.53856546 -0.52225490 + -0.51983638 -0.48574267 -0.47056341 -0.46282965 -0.45400055 + -0.36581419 -0.35444847 0.07262550 0.12846876 0.16970554 + 0.20986394 0.21925584 + + E(LUMO) : 0.07262550 au (symmetry 1) + - E(HOMO) : -0.35444847 au (symmetry 1) + ------------------------------------------ + gap : 0.42707397 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.742 10.325 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.674419839814 + @ Nuclear repulsion: 784.705252972374 + @ Electronic energy: -1429.379672812188 + + @ Final gradient norm: 0.000006511982 + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.75 seconds + >>>> Total wall time used in SIRIUS : 10.36 seconds + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.29400 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.058199 -0.046468 -0.009977 + + Center of mass gauge origin : 0.058199 -0.046468 -0.009977 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:06:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.61 seconds + >>>> Total wall time used in ABACUS: 34.62 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4360078173 -3.0420665524 2.0017799904 + C -2.0861886689 -1.8090370160 -3.0641241544 + C -3.5815938709 -4.5667360324 0.2186511980 + C -3.4020434997 -3.9460524866 -2.3247421285 + C 3.6358444708 4.6514186117 -3.0100319716 + C -1.1029901729 -0.8779715170 1.2961181585 + C -0.9634353070 -0.2815669508 -1.2669015022 + O -0.1936209720 0.0531707662 5.5954686326 + O 4.2260438072 0.2262243644 -2.0331590453 + O 1.4306627169 2.6404734590 2.6921600902 + C 0.0412114172 0.5836244712 3.3743336826 + C 2.8649301843 2.0296935557 -2.3266866779 + O 0.2788268683 1.8633948309 -2.1433901635 + H 2.1602623769 3.4760096838 4.1231457592 + H -2.5374610414 -3.4984250365 3.9717106929 + H -1.9362215926 -1.2850896918 -5.0135069821 + H -4.5936538121 -6.2212966376 0.8032175631 + H -4.2938631420 -5.1071600467 -3.7261497113 + H 2.9894212730 5.9418275666 -1.5620727841 + H 5.6631841614 4.7452413268 -3.1782830540 + H 2.7584438870 5.1996636779 -4.7781729089 + + + + + + Optimization information + ------------------------ + + Iteration number : 3 + End of optimization : F + Energy at this geometry is : -644.674420 + Energy change from last geom. : -0.000486 + Norm of gradient : 0.031770 + Norm of step : 0.294000 + Updated trust radius : 0.294002 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32891393 ( 82.8% ) + Megabytes written: 502.301 + + >>> Time used in TWOINT is 13.14 seconds + >>>> Total CPU time used in HERMIT: 13.76 seconds + >>>> Total wall time used in HERMIT: 13.82 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.57 seconds + 1 -644.664407763 2.93095D-01 1.00D-02 1 + Virial theorem: -V/T = 1.999620 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.82; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.674025383 8.76614D-02 -9.62D-03 2 + Virial theorem: -V/T = 1.999676 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675188236 3.09485D-02 -1.16D-03 3 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675264648 1.26576D-02 -7.64D-05 4 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675286848 3.92774D-03 -2.22D-05 5 + Virial theorem: -V/T = 1.999675 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675290078 1.87934D-03 -3.23D-06 6 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675290890 7.45832D-04 -8.12D-07 7 + Virial theorem: -V/T = 1.999672 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675291041 3.31646D-04 -1.51D-07 8 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675291072 1.07104D-04 -3.10D-08 9 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675291075 4.88392D-05 -3.17D-09 10 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675291075 1.51640D-05 -3.67D-10 10 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.675291076 6.31616D-06 -4.75D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62258734 -20.61901782 -20.57220630 -20.57023799 -11.42437971 + -11.41567419 -11.34172175 -11.27833040 -11.26952132 -11.26708413 + -11.25752356 -11.25510030 -11.24579619 -1.49412817 -1.48471914 + -1.39093670 -1.38112697 -1.19165404 -1.07329992 -1.06390705 + -1.02157727 -0.92399243 -0.87688774 -0.83476013 -0.80341420 + -0.73435417 -0.71714594 -0.69892271 -0.69192513 -0.67461494 + -0.66740369 -0.64517817 -0.63591995 -0.62597475 -0.59138639 + -0.58515791 -0.57627778 -0.56151338 -0.53863360 -0.52323089 + -0.51908558 -0.48712893 -0.47108376 -0.46436331 -0.45485752 + -0.36623927 -0.35440086 0.07321124 0.12744123 0.16850323 + 0.21134513 0.21886757 + + E(LUMO) : 0.07321124 au (symmetry 1) + - E(HOMO) : -0.35440086 au (symmetry 1) + ------------------------------------------ + gap : 0.42761210 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.356 8.575 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675291075520 + @ Nuclear repulsion: 785.184650743003 + @ Electronic energy: -1429.859941818523 + + @ Final gradient norm: 0.000006316164 + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.37 seconds + >>>> Total wall time used in SIRIUS : 8.59 seconds + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.29400 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.042712 -0.040658 -0.027195 + + Center of mass gauge origin : 0.042712 -0.040658 -0.027195 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:07:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.43 seconds + >>>> Total wall time used in ABACUS: 35.25 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4531595380 -3.0313817801 2.0004721910 + C -2.0821936395 -1.8425087063 -3.0741153908 + C -3.6237337071 -4.5523144258 0.2286667338 + C -3.4468756365 -3.9443449395 -2.3173913962 + C 3.6027556788 4.6880173137 -2.9945414665 + C -1.0664750635 -0.9042899478 1.2774340187 + C -0.8929052715 -0.3440666641 -1.2921215353 + O -0.1763390308 0.0706563720 5.5712914090 + O 4.2859066086 0.3124048783 -1.8943239097 + O 1.5228885285 2.5668308783 2.6411608366 + C 0.0953979154 0.5616299078 3.3457206810 + C 2.8748426189 2.0562685898 -2.3146929868 + O 0.2918610214 1.8271837997 -2.1827222815 + H 2.2326194866 3.4060917692 4.0729425806 + H -2.5886233495 -3.4602400017 3.9759080735 + H -1.9251226161 -1.3377283818 -5.0292922528 + H -4.6678315397 -6.1843805737 0.8253031142 + H -4.3389646321 -5.1155837380 -3.7118370430 + H 2.8505725044 5.9779902842 -1.5940200914 + H 5.6365544101 4.8440771946 -3.0748479120 + H 2.7905765177 5.1810285173 -4.8096286886 + + + + + + Optimization information + ------------------------ + + Iteration number : 4 + End of optimization : F + Energy at this geometry is : -644.675291 + Energy change from last geom. : -0.000871 + Norm of gradient : 0.016712 + Norm of step : 0.294009 + Updated trust radius : 0.294000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32904826 ( 82.9% ) + Megabytes written: 502.512 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.64 seconds + >>>> Total wall time used in HERMIT: 14.43 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.12 seconds + 1 -644.668940044 2.28214D-01 6.35D-03 1 + Virial theorem: -V/T = 1.999633 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.674663465 6.74464D-02 -5.72D-03 2 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675345058 1.61832D-02 -6.82D-04 3 + Virial theorem: -V/T = 1.999658 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.79; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675370876 8.51341D-03 -2.58D-05 4 + Virial theorem: -V/T = 1.999661 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675379497 2.64572D-03 -8.62D-06 5 + Virial theorem: -V/T = 1.999658 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675380825 1.09822D-03 -1.33D-06 6 + Virial theorem: -V/T = 1.999660 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675381006 3.32009D-04 -1.82D-07 7 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675381025 1.26554D-04 -1.83D-08 8 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675381028 4.86158D-05 -3.15D-09 9 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675381028 2.64904D-05 -5.79D-10 10 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675381029 9.48717D-06 -1.50D-10 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62362270 -20.62101534 -20.57148346 -20.56906111 -11.42374860 + -11.41499336 -11.34172965 -11.27814954 -11.26942488 -11.26710385 + -11.25772206 -11.25508795 -11.24597801 -1.49695796 -1.48549790 + -1.39016952 -1.38275425 -1.19111104 -1.07296860 -1.06368330 + -1.02142046 -0.92461898 -0.87642506 -0.83548221 -0.80313707 + -0.73407418 -0.71878170 -0.69840720 -0.69265556 -0.67496253 + -0.66748535 -0.64684447 -0.63576508 -0.62569102 -0.59193826 + -0.58439948 -0.57618189 -0.56174436 -0.53769207 -0.52219176 + -0.51994610 -0.48781054 -0.47155121 -0.46358997 -0.45392987 + -0.36582033 -0.35419828 0.07381622 0.12719996 0.16864311 + 0.21259081 0.21942280 + + E(LUMO) : 0.07381622 au (symmetry 1) + - E(HOMO) : -0.35419828 au (symmetry 1) + ------------------------------------------ + gap : 0.42801450 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.624 9.807 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675381028646 + @ Nuclear repulsion: 786.038691774444 + @ Electronic energy: -1430.714072803089 + + @ Final gradient norm: 0.000009487165 + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.63 seconds + >>>> Total wall time used in SIRIUS : 9.89 seconds + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.20581 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.060211 -0.044488 -0.027549 + + Center of mass gauge origin : 0.060211 -0.044488 -0.027549 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:08:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.08 seconds + >>>> Total wall time used in ABACUS: 35.92 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4364723315 -3.0524841712 1.9996135428 + C -2.0702574018 -1.8242047618 -3.0610380747 + C -3.6165556107 -4.5536725393 0.2197466553 + C -3.4319176732 -3.9323611787 -2.3211921569 + C 3.6133314364 4.6777838377 -3.0314595584 + C -1.0546190800 -0.9180011205 1.2937905750 + C -0.8730598992 -0.3463476278 -1.2705046032 + O -0.2162143221 0.0481795652 5.5989678744 + O 4.2985561863 0.2986834283 -1.9567472420 + O 1.4635507530 2.5867130586 2.6956583274 + C 0.0777777309 0.5506636790 3.3757024128 + C 2.8945657012 2.0638839835 -2.2852488976 + O 0.3183837127 1.8234623961 -2.1470403827 + H 2.1519293312 3.4416206855 4.1251879902 + H -2.5749911338 -3.4872641555 3.9703255139 + H -1.9093070410 -1.3042849561 -5.0091868882 + H -4.6715518504 -6.1802007275 0.8047246325 + H -4.3410046802 -5.0800945368 -3.7219382526 + H 2.9353934195 5.9855068783 -1.6114755904 + H 5.6419316066 4.8132684472 -3.2098074179 + H 2.7222824124 5.1644901619 -4.8087137758 + + + + + + Optimization information + ------------------------ + + Iteration number : 5 + End of optimization : F + Energy at this geometry is : -644.675381 + Energy change from last geom. : -0.000090 + Norm of gradient : 0.015349 + Norm of step : 0.205805 + Updated trust radius : 0.205806 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32869616 ( 82.8% ) + Megabytes written: 501.971 + + >>> Time used in TWOINT is 14.88 seconds + >>>> Total CPU time used in HERMIT: 15.26 seconds + >>>> Total wall time used in HERMIT: 15.41 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.70 seconds + 1 -644.673074173 1.41669D-01 2.31D-03 1 + Virial theorem: -V/T = 1.999599 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675230619 4.17006D-02 -2.16D-03 2 + Virial theorem: -V/T = 1.999575 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675481441 1.01584D-02 -2.51D-04 3 + Virial theorem: -V/T = 1.999593 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675490664 5.15738D-03 -9.22D-06 4 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675493705 1.60191D-03 -3.04D-06 5 + Virial theorem: -V/T = 1.999587 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675494294 7.67336D-04 -5.89D-07 6 + Virial theorem: -V/T = 1.999590 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675494415 2.61397D-04 -1.21D-07 7 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675494432 1.00042D-04 -1.65D-08 8 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675494434 4.23564D-05 -2.50D-09 9 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675494435 1.68750D-05 -5.68D-10 10 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675494435 5.74554D-06 -6.84D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62436173 -20.62027682 -20.57106935 -20.56894220 -11.42399178 + -11.41506381 -11.34156015 -11.27772813 -11.26907410 -11.26653322 + -11.25707489 -11.25457709 -11.24613685 -1.49774430 -1.48700945 + -1.39089181 -1.38266315 -1.19163960 -1.07339756 -1.06435882 + -1.02212347 -0.92558032 -0.87749078 -0.83671305 -0.80408714 + -0.73464472 -0.71869125 -0.69902157 -0.69334765 -0.67534366 + -0.66785792 -0.64751092 -0.63622751 -0.62584350 -0.59177050 + -0.58507923 -0.57697864 -0.56172068 -0.53823876 -0.52249940 + -0.52009110 -0.48721099 -0.47145220 -0.46408810 -0.45428414 + -0.36581302 -0.35410025 0.07392076 0.12786648 0.16929499 + 0.21206921 0.21939201 + + E(LUMO) : 0.07392076 au (symmetry 1) + - E(HOMO) : -0.35410025 au (symmetry 1) + ------------------------------------------ + gap : 0.42802101 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.839 13.999 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675494434655 + @ Nuclear repulsion: 785.542514705209 + @ Electronic energy: -1430.218009139863 + + @ Final gradient norm: 0.000005745542 + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.85 seconds + >>>> Total wall time used in SIRIUS : 14.04 seconds + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.14406 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.061021 -0.047484 -0.019273 + + Center of mass gauge origin : 0.061021 -0.047484 -0.019273 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:09:53 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:37 98 % + + TOTAL 00:00:37 100 % + + + >>>> Total CPU time used in ABACUS: 37.31 seconds + >>>> Total wall time used in ABACUS: 37.32 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4343170654 -3.0400202682 1.9968808999 + C -2.0831351754 -1.8283229995 -3.0669157391 + C -3.6045382340 -4.5559035984 0.2243267679 + C -3.4213906618 -3.9469565332 -2.3193761288 + C 3.6186829331 4.6685858217 -3.0000517686 + C -1.0796968675 -0.8922015221 1.2839369390 + C -0.9213757100 -0.3189948204 -1.2806415435 + O -0.1863476939 0.0491106779 5.5836509240 + O 4.2647565221 0.2726569899 -1.9670572913 + O 1.4525162267 2.6077551165 2.6755826744 + C 0.0548895139 0.5823679451 3.3595037482 + C 2.8793643122 2.0429870581 -2.3180065251 + O 0.3050001171 1.8223706473 -2.1756960756 + H 2.1893696102 3.4486389086 4.0920055500 + H -2.5454800682 -3.4792368135 3.9667545728 + H -1.9278747396 -1.3124132864 -5.0151289551 + H -4.6399885423 -6.1909032958 0.8154026390 + H -4.3317101950 -5.0996971404 -3.7138861012 + H 2.9267978883 5.9533580279 -1.5703967011 + H 5.6463520980 4.7960204803 -3.1424409187 + H 2.7598769976 5.1961389509 -4.7790822831 + + + + + + Optimization information + ------------------------ + + Iteration number : 6 + End of optimization : F + Energy at this geometry is : -644.675494 + Energy change from last geom. : -0.000113 + Norm of gradient : 0.010646 + Norm of step : 0.144063 + Updated trust radius : 0.144063 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32901190 ( 82.9% ) + Megabytes written: 502.457 + + >>> Time used in TWOINT is 13.22 seconds + >>>> Total CPU time used in HERMIT: 13.76 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.93 seconds + 1 -644.674153677 1.09120D-01 1.34D-03 1 + Virial theorem: -V/T = 1.999549 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675445599 3.16375D-02 -1.29D-03 2 + Virial theorem: -V/T = 1.999541 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675595337 6.80119D-03 -1.50D-04 3 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675601046 3.99746D-03 -5.71D-06 4 + Virial theorem: -V/T = 1.999549 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675602707 1.23572D-03 -1.66D-06 5 + Virial theorem: -V/T = 1.999547 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675603021 4.70060D-04 -3.15D-07 6 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675603065 1.70487D-04 -4.37D-08 7 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675603071 8.01439D-05 -5.87D-09 8 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675603072 3.27920D-05 -1.36D-09 9 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675603073 1.62454D-05 -2.98D-10 10 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675603073 5.30451D-06 -5.05D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62417951 -20.61918703 -20.57065156 -20.56881271 -11.42398381 + -11.41481066 -11.34159451 -11.27762485 -11.26883423 -11.26620422 + -11.25668589 -11.25430613 -11.24537754 -1.49738243 -1.48736699 + -1.39147872 -1.38186919 -1.19195729 -1.07357581 -1.06463958 + -1.02226033 -0.92581040 -0.87811126 -0.83712458 -0.80474586 + -0.73483386 -0.71824600 -0.69951902 -0.69318053 -0.67536292 + -0.66801419 -0.64740481 -0.63637461 -0.62596039 -0.59108411 + -0.58535978 -0.57666592 -0.56197945 -0.53888814 -0.52283071 + -0.51927886 -0.48676782 -0.47116327 -0.46399115 -0.45448542 + -0.36593613 -0.35399688 0.07397052 0.12801410 0.16983842 + 0.21117294 0.21959898 + + E(LUMO) : 0.07397052 au (symmetry 1) + - E(HOMO) : -0.35399688 au (symmetry 1) + ------------------------------------------ + gap : 0.42796740 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.348 12.551 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675603072737 + @ Nuclear repulsion: 786.075034692071 + @ Electronic energy: -1430.750637764807 + + @ Final gradient norm: 0.000005304508 + + + Date and time (Linux) : Mon Jan 6 05:10:19 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.36 seconds + >>>> Total wall time used in SIRIUS : 12.57 seconds + + + Date and time (Linux) : Mon Jan 6 05:10:19 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.10084 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.052904 -0.045087 -0.027889 + + Center of mass gauge origin : 0.052904 -0.045087 -0.027889 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:10:20 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:10:54 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.51 seconds + >>>> Total wall time used in ABACUS: 34.52 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4482440934 -3.0344850961 1.9980616536 + C -2.0783997658 -1.8263318489 -3.0677659618 + C -3.6110315663 -4.5529644789 0.2211583367 + C -3.4326736602 -3.9362854025 -2.3218371442 + C 3.6106180335 4.6717283150 -3.0157785568 + C -1.0773675462 -0.8955850066 1.2865690640 + C -0.9134195898 -0.3205453941 -1.2784851339 + O -0.1733213596 0.0360542165 5.5856441507 + O 4.2735206944 0.2975446873 -1.9082429693 + O 1.4704760474 2.5890498264 2.6779881595 + C 0.0768163266 0.5637288269 3.3635994434 + C 2.8774226241 2.0549109296 -2.2944995650 + O 0.3005572481 1.8302047159 -2.1708046836 + H 2.1956516602 3.4291777239 4.1015829061 + H -2.5677257826 -3.4751778940 3.9693037612 + H -1.9190970391 -1.3118831700 -5.0180213506 + H -4.6444980536 -6.1920464435 0.8097369638 + H -4.3252138841 -5.1001864279 -3.7205328888 + H 2.9106798485 5.9776013802 -1.6090367739 + H 5.6383914709 4.8041018785 -3.1512510481 + H 2.7586096533 5.1667290086 -4.8080236790 + + + + + + Optimization information + ------------------------ + + Iteration number : 7 + End of optimization : F + Energy at this geometry is : -644.675603 + Energy change from last geom. : -0.000109 + Norm of gradient : 0.007821 + Norm of step : 0.100845 + Updated trust radius : 0.100844 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32905101 ( 82.9% ) + Megabytes written: 502.512 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.66 seconds + >>>> Total wall time used in HERMIT: 13.67 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.63 seconds + 1 -644.675193574 6.24945D-02 4.09D-04 1 + Virial theorem: -V/T = 1.999565 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675622132 1.82458D-02 -4.29D-04 2 + Virial theorem: -V/T = 1.999574 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675672083 4.52600D-03 -5.00D-05 3 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675674294 2.50337D-03 -2.21D-06 4 + Virial theorem: -V/T = 1.999570 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675675030 8.37277D-04 -7.37D-07 5 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675675172 3.01139D-04 -1.41D-07 6 + Virial theorem: -V/T = 1.999570 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675675189 9.83481D-05 -1.71D-08 7 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675675190 4.57131D-05 -1.60D-09 8 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675675191 1.81383D-05 -4.17D-10 9 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675675191 9.72166D-06 -7.94D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62426019 -20.62009189 -20.57068764 -20.56884742 -11.42371614 + -11.41483833 -11.34155591 -11.27769194 -11.26895796 -11.26639332 + -11.25702046 -11.25452175 -11.24531619 -1.49792003 -1.48718489 + -1.39128659 -1.38256119 -1.19154555 -1.07328280 -1.06438548 + -1.02203224 -0.92550908 -0.87755551 -0.83676457 -0.80434600 + -0.73462052 -0.71858802 -0.69928001 -0.69320875 -0.67530095 + -0.66791831 -0.64774130 -0.63610909 -0.62581140 -0.59146145 + -0.58524761 -0.57658510 -0.56184488 -0.53833283 -0.52248233 + -0.51954556 -0.48718570 -0.47145821 -0.46383510 -0.45429020 + -0.36582069 -0.35395780 0.07419496 0.12777950 0.16969943 + 0.21177764 0.21979947 + + E(LUMO) : 0.07419496 au (symmetry 1) + - E(HOMO) : -0.35395780 au (symmetry 1) + ------------------------------------------ + gap : 0.42815277 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.765 7.847 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675675190780 + @ Nuclear repulsion: 786.188260554163 + @ Electronic energy: -1430.863935744943 + + @ Final gradient norm: 0.000009721657 + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.78 seconds + >>>> Total wall time used in SIRIUS : 7.86 seconds + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.10084 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.055552 -0.044236 -0.021526 + + Center of mass gauge origin : 0.055552 -0.044236 -0.021526 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:11:51 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.44 seconds + >>>> Total wall time used in ABACUS: 34.47 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4318826753 -3.0452910934 1.9973116017 + C -2.0822525579 -1.8288470304 -3.0679148258 + C -3.6127639983 -4.5539189157 0.2237610122 + C -3.4330353369 -3.9405802635 -2.3200216058 + C 3.6142542736 4.6720868574 -3.0069170408 + C -1.0614453119 -0.9067537715 1.2833370114 + C -0.8950985475 -0.3358103477 -1.2823307376 + O -0.1658963152 0.0374520103 5.5808563075 + O 4.2861152804 0.2941736813 -1.9258829731 + O 1.4492218466 2.6046236506 2.6699440974 + C 0.0807400039 0.5650572367 3.3588033059 + C 2.8851205772 2.0500502312 -2.3034122060 + O 0.3088428243 1.8205782313 -2.1748067566 + H 2.1640537745 3.4535787533 4.0921949238 + H -2.5614729455 -3.4775130697 3.9700011425 + H -1.9285253117 -1.3127803205 -5.0184299567 + H -4.6609238308 -6.1828640972 0.8155386129 + H -4.3472502424 -5.0916999157 -3.7155527655 + H 2.9154952810 5.9657270802 -1.5877155988 + H 5.6420469646 4.8088004250 -3.1467436860 + H 2.7564075133 5.1792710143 -4.7926551789 + + + + + + Optimization information + ------------------------ + + Iteration number : 8 + End of optimization : F + Energy at this geometry is : -644.675675 + Energy change from last geom. : -0.000072 + Norm of gradient : 0.002864 + Norm of step : 0.062410 + Updated trust radius : 0.100845 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32899413 ( 82.9% ) + Megabytes written: 502.429 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 14.05 seconds + >>>> Total wall time used in HERMIT: 14.17 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.05 seconds + 1 -644.675438839 4.24608D-02 2.36D-04 1 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675647007 1.24367D-02 -2.08D-04 2 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675673358 2.57401D-03 -2.64D-05 3 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675674770 1.31768D-03 -1.41D-06 4 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675675005 5.63586D-04 -2.35D-07 5 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675675087 2.48953D-04 -8.19D-08 6 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675675101 1.14268D-04 -1.38D-08 7 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675675105 3.53517D-05 -3.84D-09 8 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675675105 1.29820D-05 -3.12D-10 9 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675675105 4.68172D-06 -3.93D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62451889 -20.62026170 -20.57074856 -20.56903362 -11.42374255 + -11.41487073 -11.34150676 -11.27765790 -11.26896636 -11.26641187 + -11.25702667 -11.25454997 -11.24530391 -1.49835674 -1.48740450 + -1.39139166 -1.38296572 -1.19149823 -1.07325292 -1.06436740 + -1.02206795 -0.92561464 -0.87751143 -0.83687402 -0.80430116 + -0.73461740 -0.71872545 -0.69930962 -0.69349078 -0.67531837 + -0.66798300 -0.64803878 -0.63616752 -0.62578113 -0.59156720 + -0.58524994 -0.57663740 -0.56189449 -0.53833258 -0.52249988 + -0.51971215 -0.48722432 -0.47150626 -0.46402548 -0.45438486 + -0.36577130 -0.35393772 0.07423749 0.12777233 0.16953147 + 0.21162938 0.21980948 + + E(LUMO) : 0.07423749 au (symmetry 1) + - E(HOMO) : -0.35393772 au (symmetry 1) + ------------------------------------------ + gap : 0.42817522 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.542 9.209 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675675105259 + @ Nuclear repulsion: 786.112906767520 + @ Electronic energy: -1430.788581872779 + + @ Final gradient norm: 0.000004681716 + + + Date and time (Linux) : Mon Jan 6 05:12:14 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.55 seconds + >>>> Total wall time used in SIRIUS : 9.23 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:14 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : 0.00000009 + and predicted energy change : -0.00002730 + is : 0.00 + Minimum for quadratic model : 0.499951 + Norm of new step : 0.031202 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32902280 ( 82.9% ) + Megabytes written: 502.475 + + >>> Time used in TWOINT is 13.10 seconds + >>>> Total CPU time used in HERMIT: 13.75 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.85 seconds + 1 -644.675629687 2.12352D-02 4.54D-05 1 + Virial theorem: -V/T = 1.999567 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675681754 6.22253D-03 -5.21D-05 2 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675688343 1.31310D-03 -6.59D-06 3 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675688694 7.06146D-04 -3.51D-07 4 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675688758 2.84968D-04 -6.41D-08 5 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675688779 1.28381D-04 -2.11D-08 6 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675688783 5.73699D-05 -3.68D-09 7 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675688784 1.79337D-05 -1.00D-09 8 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675688784 6.69783D-06 -8.00D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62439163 -20.62017554 -20.57071437 -20.56894162 -11.42372564 + -11.41485394 -11.34152951 -11.27767088 -11.26896110 -11.26640042 + -11.25702017 -11.25453184 -11.24530750 -1.49814489 -1.48729938 + -1.39134111 -1.38276594 -1.19152368 -1.07326860 -1.06437979 + -1.02205394 -0.92556675 -0.87753457 -0.83682248 -0.80432779 + -0.73462160 -0.71865953 -0.69929733 -0.69335270 -0.67531108 + -0.66795312 -0.64789552 -0.63614265 -0.62579695 -0.59151673 + -0.58525012 -0.57661235 -0.56187283 -0.53833368 -0.52249279 + -0.51963037 -0.48720428 -0.47148245 -0.46393105 -0.45433892 + -0.36579579 -0.35395058 0.07421844 0.12778303 0.16961776 + 0.21170746 0.21981044 + + E(LUMO) : 0.07421844 au (symmetry 1) + - E(HOMO) : -0.35395058 au (symmetry 1) + ------------------------------------------ + gap : 0.42816902 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.616 9.549 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675688783993 + @ Nuclear repulsion: 786.152746228096 + @ Electronic energy: -1430.828435012089 + + @ Final gradient norm: 0.000006697826 + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.63 seconds + >>>> Total wall time used in SIRIUS : 9.56 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057674 -0.045541 -0.023218 + + Center of mass gauge origin : 0.057674 -0.045541 -0.023218 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:13:14 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + REST 00:00:01 4 % + + TOTAL 00:00:36 100 % + + + >>>> Total CPU time used in ABACUS: 35.93 seconds + >>>> Total wall time used in ABACUS: 36.07 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4370964309 -3.0409715383 1.9960866078 + C -2.0845558607 -1.8267344084 -3.0687195248 + C -3.6123947177 -4.5530771369 0.2223440727 + C -3.4349692963 -3.9384203037 -2.3211049634 + C 3.6146573853 4.6697328219 -3.0086378094 + C -1.0688539873 -0.9012358785 1.2826346041 + C -0.9065907412 -0.3281154482 -1.2824542613 + O -0.1600202453 0.0316301914 5.5799177320 + O 4.2790355327 0.2963466189 -1.9042169188 + O 1.4494590789 2.6048479570 2.6703839610 + C 0.0796179896 0.5656776869 3.3577508204 + C 2.8821694002 2.0522139543 -2.2924951475 + O 0.3062109558 1.8223032811 -2.1760170701 + H 2.1734761414 3.4508277111 4.0897449950 + H -2.5519486790 -3.4816971382 3.9671786946 + H -1.9295561255 -1.3107271778 -5.0185731684 + H -4.6520601144 -6.1871286622 0.8132850484 + H -4.3418715064 -5.0939572509 -3.7170306986 + H 2.9149388687 5.9706629055 -1.5970458185 + H 5.6425114965 4.8036029483 -3.1463696938 + H 2.7595921219 5.1695592132 -4.7972967776 + + + + + + Optimization information + ------------------------ + + Iteration number : 9 + End of optimization : F + Energy at this geometry is : -644.675689 + Energy change from last geom. : -0.000014 + Norm of gradient : 0.001592 + Norm of step : 0.031202 + Updated trust radius : 0.031202 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32908855 ( 82.9% ) + Megabytes written: 502.576 + + >>> Time used in TWOINT is 14.02 seconds + >>>> Total CPU time used in HERMIT: 14.34 seconds + >>>> Total wall time used in HERMIT: 14.59 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.21 seconds + 1 -644.675640413 2.05722D-02 4.84D-05 1 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675687513 6.16812D-03 -4.71D-05 2 + Virial theorem: -V/T = 1.999556 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675693340 1.88762D-03 -5.83D-06 3 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675693648 8.70788D-04 -3.07D-07 4 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675693750 2.63013D-04 -1.02D-07 5 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675693765 1.19265D-04 -1.50D-08 6 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675693767 4.38892D-05 -2.74D-09 7 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675693768 1.86709D-05 -4.47D-10 8 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675693768 7.20786D-06 -9.35D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62446255 -20.62004287 -20.57060612 -20.56881950 -11.42374864 + -11.41481424 -11.34148893 -11.27756569 -11.26889384 -11.26628381 + -11.25690609 -11.25443129 -11.24529630 -1.49820620 -1.48743717 + -1.39139725 -1.38268931 -1.19159184 -1.07331323 -1.06446720 + -1.02215078 -0.92573368 -0.87764642 -0.83704449 -0.80446999 + -0.73465447 -0.71870897 -0.69937170 -0.69344992 -0.67526975 + -0.66801569 -0.64797184 -0.63617067 -0.62582191 -0.59139530 + -0.58529199 -0.57669397 -0.56189235 -0.53845413 -0.52243763 + -0.51963038 -0.48716570 -0.47142715 -0.46392813 -0.45432442 + -0.36576468 -0.35389399 0.07424494 0.12787631 0.16979380 + 0.21158804 0.21982815 + + E(LUMO) : 0.07424494 au (symmetry 1) + - E(HOMO) : -0.35389399 au (symmetry 1) + ------------------------------------------ + gap : 0.42813893 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.452 8.666 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675693767882 + @ Nuclear repulsion: 786.320160143175 + @ Electronic energy: -1430.995853911057 + + @ Final gradient norm: 0.000007207862 + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.46 seconds + >>>> Total wall time used in SIRIUS : 8.70 seconds + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.03744 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057565 -0.045579 -0.023078 + + Center of mass gauge origin : 0.057565 -0.045579 -0.023078 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:14:13 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.17 seconds + >>>> Total wall time used in ABACUS: 35.17 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4314844841 -3.0436765524 1.9945393074 + C -2.0876885446 -1.8256984720 -3.0696551370 + C -3.6102857340 -4.5540868604 0.2218342155 + C -3.4392404096 -3.9362155558 -2.3212539498 + C 3.6169034194 4.6672618301 -3.0084539616 + C -1.0662426707 -0.9022899351 1.2807420257 + C -0.9078846453 -0.3277160894 -1.2842018748 + O -0.1422933446 0.0188092489 5.5770885105 + O 4.2797036853 0.2977686475 -1.8892107438 + O 1.4341347563 2.6157768045 2.6703747193 + C 0.0823555263 0.5646383416 3.3559931827 + C 2.8833684452 2.0514791089 -2.2880258015 + O 0.3075884720 1.8200355472 -2.1802080147 + H 2.1611062530 3.4617007007 4.0881892905 + H -2.5492520389 -3.4813180503 3.9659925867 + H -1.9349680654 -1.3085958211 -5.0192944024 + H -4.6501713394 -6.1876037883 0.8134672579 + H -4.3483144685 -5.0907367259 -3.7164046376 + H 2.9182178989 5.9703403025 -1.5984514042 + H 5.6446950457 4.8000887143 -3.1465969741 + H 2.7615035092 5.1653789508 -4.7970995107 + + + + + + Optimization information + ------------------------ + + Iteration number : 10 + End of optimization : F + Energy at this geometry is : -644.675694 + Energy change from last geom. : -0.000005 + Norm of gradient : 0.000666 + Norm of step : 0.032862 + Updated trust radius : 0.037442 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32912484 ( 82.9% ) + Megabytes written: 502.631 + + >>> Time used in TWOINT is 13.65 seconds + >>>> Total CPU time used in HERMIT: 14.25 seconds + >>>> Total wall time used in HERMIT: 14.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.20 seconds + 1 -644.675573589 3.13088D-02 1.20D-04 1 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675682357 9.29664D-03 -1.09D-04 2 + Virial theorem: -V/T = 1.999553 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675695900 1.64922D-03 -1.35D-05 3 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675696436 9.38199D-04 -5.37D-07 4 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675696538 3.99586D-04 -1.02D-07 5 + Virial theorem: -V/T = 1.999553 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675696575 1.18864D-04 -3.66D-08 6 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675696577 5.79387D-05 -2.85D-09 7 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675696578 2.00230D-05 -6.88D-10 8 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675696578 8.50746D-06 -1.10D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62449792 -20.62006078 -20.57052604 -20.56884353 -11.42373979 + -11.41483748 -11.34148519 -11.27753110 -11.26884483 -11.26620342 + -11.25684980 -11.25437041 -11.24528262 -1.49824422 -1.48754046 + -1.39147599 -1.38266282 -1.19159724 -1.07330056 -1.06451779 + -1.02218865 -0.92579442 -0.87766026 -0.83717062 -0.80454921 + -0.73463566 -0.71868021 -0.69943961 -0.69353078 -0.67522474 + -0.66806950 -0.64800183 -0.63617803 -0.62581432 -0.59133373 + -0.58534675 -0.57671387 -0.56190632 -0.53853547 -0.52246044 + -0.51953016 -0.48712007 -0.47144872 -0.46395948 -0.45436643 + -0.36573504 -0.35383662 0.07427605 0.12789783 0.16982878 + 0.21151377 0.21987718 + + E(LUMO) : 0.07427605 au (symmetry 1) + - E(HOMO) : -0.35383662 au (symmetry 1) + ------------------------------------------ + gap : 0.42811267 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.347 9.288 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675696578234 + @ Nuclear repulsion: 786.394397551238 + @ Electronic energy: -1431.070094129471 + + @ Final gradient norm: 0.000008507456 + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.36 seconds + >>>> Total wall time used in SIRIUS : 9.30 seconds + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.03943 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.058412 -0.046135 -0.022651 + + Center of mass gauge origin : 0.058412 -0.046135 -0.022651 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:15:13 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.89 seconds + >>>> Total wall time used in ABACUS: 35.07 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4320346403 -3.0429574315 1.9937021907 + C -2.0900068926 -1.8249407945 -3.0706698599 + C -3.6119130845 -4.5530875674 0.2213466504 + C -3.4419242284 -3.9350863085 -2.3218533752 + C 3.6179502108 4.6658547823 -3.0105121245 + C -1.0639167201 -0.9035399256 1.2793420266 + C -0.9069572276 -0.3284723314 -1.2858043374 + O -0.1208413434 0.0030844325 5.5745100303 + O 4.2832134960 0.3031284398 -1.8670320957 + O 1.4203495282 2.6247642229 2.6712136946 + C 0.0876408671 0.5610357342 3.3550291088 + C 2.8851483205 2.0520095935 -2.2823242314 + O 0.3091917447 1.8177752616 -2.1850308984 + H 2.1490345310 3.4698284966 4.0889594907 + H -2.5468518040 -3.4825622022 3.9650804320 + H -1.9384978347 -1.3075081493 -5.0205301050 + H -4.6512764210 -6.1869523438 0.8133692235 + H -4.3542817910 -5.0878408491 -3.7164714307 + H 2.9195208575 5.9729537531 -1.6040178840 + H 5.6456697420 4.7988599941 -3.1484277205 + H 2.7625339561 5.1589935389 -4.8005141011 + + + + + + Optimization information + ------------------------ + + Iteration number : 11 + End of optimization : F + Energy at this geometry is : -644.675697 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.001121 + Norm of step : 0.039433 + Updated trust radius : 0.039435 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32914121 ( 82.9% ) + Megabytes written: 502.649 + + >>> Time used in TWOINT is 14.00 seconds + >>>> Total CPU time used in HERMIT: 14.65 seconds + >>>> Total wall time used in HERMIT: 14.99 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 7.95 seconds + 1 -644.675537842 3.60546D-02 1.59D-04 1 + Virial theorem: -V/T = 1.999555 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675682165 1.07572D-02 -1.44D-04 2 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675700253 1.79051D-03 -1.81D-05 3 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675700988 7.76429D-04 -7.35D-07 4 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675701088 4.58828D-04 -9.99D-08 5 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675701121 1.06940D-04 -3.24D-08 6 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675701123 4.71123D-05 -2.64D-09 7 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675701124 1.93301D-05 -4.13D-10 8 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675701124 8.88747D-06 -1.03D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62450161 -20.62022702 -20.57048139 -20.56891980 -11.42369832 + -11.41490243 -11.34151783 -11.27755438 -11.26883052 -11.26618135 + -11.25685663 -11.25436055 -11.24529156 -1.49827260 -1.48755515 + -1.39150513 -1.38269583 -1.19154593 -1.07324244 -1.06452131 + -1.02216943 -0.92577605 -0.87757526 -0.83720614 -0.80453369 + -0.73456287 -0.71865153 -0.69945542 -0.69358596 -0.67516334 + -0.66810791 -0.64800637 -0.63613171 -0.62580226 -0.59131804 + -0.58536866 -0.57669212 -0.56190619 -0.53854582 -0.52242352 + -0.51952387 -0.48714423 -0.47149846 -0.46397024 -0.45439463 + -0.36570622 -0.35378132 0.07431607 0.12785161 0.16976866 + 0.21151653 0.21994262 + + E(LUMO) : 0.07431607 au (symmetry 1) + - E(HOMO) : -0.35378132 au (symmetry 1) + ------------------------------------------ + gap : 0.42809738 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 10.961 12.148 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675701123737 + @ Nuclear repulsion: 786.416199898339 + @ Electronic energy: -1431.091901022075 + + @ Final gradient norm: 0.000008887469 + + + Date and time (Linux) : Mon Jan 6 05:15:40 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 10.97 seconds + >>>> Total wall time used in SIRIUS : 12.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:15:40 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.04732 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.059732 -0.046614 -0.021550 + + Center of mass gauge origin : 0.059732 -0.046614 -0.021550 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:15:41 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:16:16 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.09 seconds + >>>> Total wall time used in ABACUS: 35.11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4310148781 -3.0441949559 1.9925435509 + C -2.0920869278 -1.8251844289 -3.0718596797 + C -3.6168622977 -4.5508309953 0.2210261722 + C -3.4473140109 -3.9330669731 -2.3223157084 + C 3.6189470040 4.6651022437 -3.0117406141 + C -1.0623712671 -0.9051000367 1.2777565303 + C -0.9061094775 -0.3299983348 -1.2875786599 + O -0.0944657160 -0.0129672151 5.5706831848 + O 4.2877393375 0.3103063150 -1.8394472834 + O 1.4050873518 2.6347681813 2.6689453170 + C 0.0949896389 0.5563551484 3.3526204919 + C 2.8875488338 2.0533748773 -2.2737177623 + O 0.3113805407 1.8145725461 -2.1898433089 + H 2.1356595127 3.4795754680 4.0860059403 + H -2.5408168862 -3.4870885576 3.9636470699 + H -1.9403930702 -1.3082128020 -5.0219920947 + H -4.6583571611 -6.1832813223 0.8137098981 + H -4.3596878681 -5.0862235702 -3.7167958427 + H 2.9200232155 5.9767923377 -1.6093603262 + H 5.6466820599 4.7989209776 -3.1494144781 + H 2.7631733319 5.1517214430 -4.8035077132 + + + + + + Optimization information + ------------------------ + + Iteration number : 12 + End of optimization : F + Energy at this geometry is : -644.675701 + Energy change from last geom. : -0.000005 + Norm of gradient : 0.000709 + Norm of step : 0.047320 + Updated trust radius : 0.047320 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32916457 ( 82.9% ) + Megabytes written: 502.686 + + >>> Time used in TWOINT is 13.21 seconds + >>>> Total CPU time used in HERMIT: 13.52 seconds + >>>> Total wall time used in HERMIT: 13.61 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.06 seconds + 1 -644.675484877 4.17412D-02 2.16D-04 1 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675678620 1.24495D-02 -1.94D-04 2 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675702879 2.15046D-03 -2.43D-05 3 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675703852 1.09280D-03 -9.73D-07 4 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675704002 5.32413D-04 -1.50D-07 5 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675704055 1.41124D-04 -5.29D-08 6 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675704059 6.55016D-05 -3.68D-09 7 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675704060 2.27114D-05 -8.29D-10 8 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675704060 1.04427D-05 -1.48D-10 9 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675704060 4.59034D-06 -2.96D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62445006 -20.62036359 -20.57048315 -20.56896875 -11.42365658 + -11.41499251 -11.34156679 -11.27758257 -11.26884489 -11.26620893 + -11.25688082 -11.25437816 -11.24535447 -1.49824085 -1.48747521 + -1.39147536 -1.38271561 -1.19150791 -1.07320317 -1.06450711 + -1.02214378 -0.92575682 -0.87747889 -0.83720816 -0.80447083 + -0.73447215 -0.71865248 -0.69943485 -0.69361762 -0.67505675 + -0.66814584 -0.64797345 -0.63606856 -0.62579635 -0.59132142 + -0.58536931 -0.57669597 -0.56189724 -0.53848188 -0.52238902 + -0.51959768 -0.48719188 -0.47153729 -0.46397926 -0.45439543 + -0.36568780 -0.35373366 0.07433429 0.12778788 0.16971702 + 0.21155131 0.21999344 + + E(LUMO) : 0.07433429 au (symmetry 1) + - E(HOMO) : -0.35373366 au (symmetry 1) + ------------------------------------------ + gap : 0.42806795 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.293 8.547 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675704059893 + @ Nuclear repulsion: 786.469748227111 + @ Electronic energy: -1431.145452287004 + + @ Final gradient norm: 0.000004590337 + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.30 seconds + >>>> Total wall time used in SIRIUS : 8.56 seconds + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.05678 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.061322 -0.047052 -0.020255 + + Center of mass gauge origin : 0.061322 -0.047052 -0.020255 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:18:06 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.65 seconds + >>>> Total wall time used in ABACUS: 1 minute 28 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4290212589 -3.0455119060 1.9907336110 + C -2.0966349438 -1.8247637187 -3.0734290961 + C -3.6174773009 -4.5513779787 0.2203557892 + C -3.4525546754 -3.9318156604 -2.3228261245 + C 3.6210100117 4.6636003285 -3.0119335927 + C -1.0585163091 -0.9079497281 1.2748516210 + C -0.9055374246 -0.3320237978 -1.2904525270 + O -0.0647562616 -0.0304209096 5.5650403157 + O 4.2920420785 0.3177726805 -1.8074993031 + O 1.3862634045 2.6475287397 2.6658393202 + C 0.1025927536 0.5519958421 3.3486081046 + C 2.8907089998 2.0545945873 -2.2628717313 + O 0.3147629629 1.8096930814 -2.1958683682 + H 2.1197212836 3.4920726179 4.0814291278 + H -2.5371845367 -3.4883515023 3.9618790764 + H -1.9467128828 -1.3071836778 -5.0234575524 + H -4.6604824830 -6.1824432082 0.8141046893 + H -4.3711743303 -5.0813856859 -3.7161688996 + H 2.9212719492 5.9801261640 -1.6141506932 + H 5.6487697338 4.7980711987 -3.1495488959 + H 2.7646604958 5.1431128796 -4.8052701874 + + + + + + Optimization information + ------------------------ + + Iteration number : 13 + End of optimization : F + Energy at this geometry is : -644.675704 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.000711 + Norm of step : 0.056780 + Updated trust radius : 0.056784 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32921555 ( 82.9% ) + Megabytes written: 502.768 + + >>> Time used in TWOINT is 13.24 seconds + >>>> Total CPU time used in HERMIT: 13.88 seconds + >>>> Total wall time used in HERMIT: 13.90 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.96 seconds + 1 -644.675416530 4.78988D-02 2.88D-04 1 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675672007 1.42813D-02 -2.55D-04 2 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675704107 2.38478D-03 -3.21D-05 3 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675705453 9.09923D-04 -1.35D-06 4 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675705636 4.85354D-04 -1.83D-07 5 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675705670 1.45330D-04 -3.43D-08 6 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675705675 7.16053D-05 -4.51D-09 7 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675705676 2.57369D-05 -7.99D-10 8 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675705676 9.48461D-06 -2.10D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62437579 -20.62043534 -20.57046276 -20.56897818 -11.42361926 + -11.41506501 -11.34161319 -11.27756744 -11.26883986 -11.26619382 + -11.25686351 -11.25435426 -11.24541833 -1.49819212 -1.48745614 + -1.39149523 -1.38267212 -1.19151452 -1.07320201 -1.06453678 + -1.02216038 -0.92578622 -0.87743248 -0.83727358 -0.80445672 + -0.73438014 -0.71865535 -0.69945408 -0.69367739 -0.67493956 + -0.66821503 -0.64787849 -0.63605872 -0.62580961 -0.59129275 + -0.58539725 -0.57674300 -0.56190536 -0.53857972 -0.52236015 + -0.51955711 -0.48724288 -0.47156494 -0.46399373 -0.45439882 + -0.36567120 -0.35365951 0.07435299 0.12774956 0.16976551 + 0.21157967 0.22003246 + + E(LUMO) : 0.07435299 au (symmetry 1) + - E(HOMO) : -0.35365951 au (symmetry 1) + ------------------------------------------ + gap : 0.42801250 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.074 8.257 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675705675716 + @ Nuclear repulsion: 786.585137352152 + @ Electronic energy: -1431.260843027868 + + @ Final gradient norm: 0.000009484605 + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.08 seconds + >>>> Total wall time used in SIRIUS : 8.27 seconds + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.06814 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063408 -0.047820 -0.019051 + + Center of mass gauge origin : 0.063408 -0.047820 -0.019051 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:19:04 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.10 seconds + >>>> Total wall time used in ABACUS: 35.15 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4269068547 -3.0462859165 1.9899696025 + C -2.0988460800 -1.8241498182 -3.0739582858 + C -3.6188997733 -4.5502911545 0.2204824893 + C -3.4563430209 -3.9298533239 -2.3225890397 + C 3.6228076908 4.6623070142 -3.0120318943 + C -1.0564348839 -0.9089156223 1.2735750757 + C -0.9049143696 -0.3327848962 -1.2917498306 + O -0.0543806960 -0.0369729223 5.5628498058 + O 4.2937373992 0.3188537325 -1.7994548242 + O 1.3757605952 2.6546856208 2.6664236207 + C 0.1037237491 0.5513114259 3.3474383403 + C 2.8925684706 2.0539342838 -2.2608476224 + O 0.3168404828 1.8072831136 -2.1987883657 + H 2.1096895189 3.4984330732 4.0821668050 + H -2.5321907628 -3.4903751363 3.9609308323 + H -1.9504257470 -1.3059397086 -5.0238465953 + H -4.6588938086 -6.1831301994 0.8144259812 + H -4.3748710131 -5.0797830119 -3.7156219318 + H 2.9241302486 5.9794354639 -1.6142627417 + H 5.6505051776 4.7964496437 -3.1509771650 + H 2.7650949434 5.1411286847 -4.8047695725 + + + + + + Optimization information + ------------------------ + + Iteration number : 14 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : -0.000002 + Norm of gradient : 0.000589 + Norm of step : 0.020761 + Updated trust radius : 0.068136 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32921933 ( 82.9% ) + Megabytes written: 502.768 + + >>> Time used in TWOINT is 13.42 seconds + >>>> Total CPU time used in HERMIT: 14.02 seconds + >>>> Total wall time used in HERMIT: 16.29 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.75 seconds + 1 -644.675660422 1.89477D-02 4.53D-05 1 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675700528 5.63415D-03 -4.01D-05 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675705566 9.48891D-04 -5.04D-06 3 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675705777 3.89297D-04 -2.11D-07 4 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675705806 2.21716D-04 -2.95D-08 5 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675705815 7.46045D-05 -8.96D-09 6 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675705817 3.46854D-05 -1.18D-09 7 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675705817 1.26574D-05 -2.58D-10 8 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675705817 5.31085D-06 -3.73D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62432847 -20.62045156 -20.57045301 -20.56902218 -11.42359364 + -11.41509486 -11.34164369 -11.27755952 -11.26882921 -11.26617573 + -11.25684545 -11.25433220 -11.24542909 -1.49820673 -1.48754063 + -1.39158536 -1.38266530 -1.19153584 -1.07321763 -1.06457783 + -1.02218479 -0.92579837 -0.87744255 -0.83730480 -0.80447392 + -0.73435178 -0.71862370 -0.69949801 -0.69374482 -0.67492910 + -0.66825598 -0.64784603 -0.63607295 -0.62582985 -0.59130375 + -0.58543131 -0.57676200 -0.56192612 -0.53867221 -0.52240810 + -0.51951640 -0.48723151 -0.47160798 -0.46403391 -0.45443898 + -0.36566928 -0.35363330 0.07435611 0.12774053 0.16978756 + 0.21160703 0.22005298 + + E(LUMO) : 0.07435611 au (symmetry 1) + - E(HOMO) : -0.35363330 au (symmetry 1) + ------------------------------------------ + gap : 0.42798941 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 9.645 10.552 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675705816921 + @ Nuclear repulsion: 786.597352011359 + @ Electronic energy: -1431.273057828280 + + @ Final gradient norm: 0.000005310851 + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 9.66 seconds + >>>> Total wall time used in SIRIUS : 10.57 seconds + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.01453 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063845 -0.047971 -0.018926 + + Center of mass gauge origin : 0.063845 -0.047971 -0.018926 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:20:07 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + REST 00:00:01 4 % + + TOTAL 00:00:36 100 % + + + >>>> Total CPU time used in ABACUS: 35.61 seconds + >>>> Total wall time used in ABACUS: 36.11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4267745041 -3.0462847334 1.9899581318 + C -2.0978994426 -1.8247112282 -3.0740961896 + C -3.6185561218 -4.5504267532 0.2204518111 + C -3.4547375308 -3.9308328396 -2.3227390279 + C 3.6218207276 4.6628874793 -3.0121856842 + C -1.0571773047 -0.9083472285 1.2735998259 + C -0.9054963118 -0.3323167217 -1.2917382136 + O -0.0572456271 -0.0351122032 5.5630739140 + O 4.2928810761 0.3196164952 -1.7991292987 + O 1.3801181310 2.6519067115 2.6663498979 + C 0.1037285389 0.5511717502 3.3474008589 + C 2.8917705230 2.0546268471 -2.2605112166 + O 0.3160596330 1.8078751053 -2.1984654272 + H 2.1139204199 3.4949435816 4.0826466922 + H -2.5333057551 -3.4895321017 3.9610495451 + H -1.9492703865 -1.3067086997 -5.0240205546 + H -4.6609568852 -6.1816410070 0.8146148878 + H -4.3738895435 -5.0803275483 -3.7157074211 + H 2.9216444812 5.9804806023 -1.6157072353 + H 5.6495700104 4.7974960156 -3.1495965249 + H 2.7655471385 5.1405768226 -4.8058840871 + + + + + + Optimization information + ------------------------ + + Iteration number : 15 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000323 + Norm of step : 0.007692 + Updated trust radius : 0.014533 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922919 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.82 seconds + >>>> Total CPU time used in HERMIT: 14.26 seconds + >>>> Total wall time used in HERMIT: 14.41 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.06 seconds + 1 -644.675701330 6.15155D-03 4.49D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675705587 1.81559D-03 -4.26D-06 2 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706117 3.13058D-04 -5.30D-07 3 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706140 1.44214D-04 -2.26D-08 4 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706143 7.41156D-05 -3.31D-09 5 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706144 2.62186D-05 -1.39D-09 6 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675706145 1.37541D-05 -1.82D-10 7 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675706145 4.12736D-06 -3.50D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62430898 -20.62043696 -20.57044198 -20.56898777 -11.42357755 + -11.41507181 -11.34164287 -11.27755251 -11.26883154 -11.26617880 + -11.25684580 -11.25433186 -11.24541038 -1.49822500 -1.48755040 + -1.39158950 -1.38265515 -1.19153950 -1.07322545 -1.06458052 + -1.02218316 -0.92579124 -0.87744884 -0.83728703 -0.80447471 + -0.73435311 -0.71864327 -0.69949467 -0.69373002 -0.67494466 + -0.66824548 -0.64786012 -0.63607222 -0.62583146 -0.59131288 + -0.58543579 -0.57676368 -0.56192381 -0.53863911 -0.52239220 + -0.51953889 -0.48725216 -0.47159558 -0.46401799 -0.45441704 + -0.36567511 -0.35363653 0.07435349 0.12774424 0.16982474 + 0.21164966 0.22007038 + + E(LUMO) : 0.07435349 au (symmetry 1) + - E(HOMO) : -0.35363653 au (symmetry 1) + ------------------------------------------ + gap : 0.42799003 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.837 8.723 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706144554 + @ Nuclear repulsion: 786.623470527183 + @ Electronic energy: -1431.299176671737 + + @ Final gradient norm: 0.000004127356 + + + Date and time (Linux) : Mon Jan 6 05:20:30 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.85 seconds + >>>> Total wall time used in SIRIUS : 8.77 seconds + + + Date and time (Linux) : Mon Jan 6 05:20:30 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00769 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063828 -0.047904 -0.018869 + + Center of mass gauge origin : 0.063828 -0.047904 -0.018869 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:20:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:21:05 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.76 seconds + >>>> Total wall time used in ABACUS: 34.77 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4273731763 -3.0460492618 1.9902380236 + C -2.0980196954 -1.8246316029 -3.0738394354 + C -3.6178095254 -4.5510663179 0.2205638607 + C -3.4546030511 -3.9309644135 -2.3225462635 + C 3.6218505736 4.6630287636 -3.0112839036 + C -1.0577432428 -0.9081010423 1.2738764021 + C -0.9054909257 -0.3323613366 -1.2914768386 + O -0.0595105372 -0.0325449753 5.5633776851 + O 4.2927315775 0.3180402002 -1.8039851823 + O 1.3813011146 2.6513654093 2.6654378892 + C 0.1029189575 0.5520202805 3.3473208683 + C 2.8917200234 2.0540905008 -2.2619863117 + O 0.3159049675 1.8080631975 -2.1978261932 + H 2.1148005380 3.4945943300 4.0817555575 + H -2.5336915511 -3.4894848140 3.9612977154 + H -1.9484515642 -1.3072209689 -5.0238525963 + H -4.6606438478 -6.1820163747 0.8147152462 + H -4.3730667421 -5.0808816869 -3.7156226733 + H 2.9224293526 5.9793447631 -1.6132033453 + H 5.6495687537 4.7974800620 -3.1494123943 + H 2.7649292669 5.1426356343 -4.8041834265 + + + + + + Optimization information + ------------------------ + + Iteration number : 16 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000195 + Norm of step : 0.007480 + Updated trust radius : 0.007692 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922460 ( 82.9% ) + Megabytes written: 502.778 + + >>> Time used in TWOINT is 13.69 seconds + >>>> Total CPU time used in HERMIT: 14.34 seconds + >>>> Total wall time used in HERMIT: 14.43 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.88 seconds + 1 -644.675701931 5.80347D-03 4.21D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675705668 1.72763D-03 -3.74D-06 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706129 3.06521D-04 -4.62D-07 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706147 1.72180D-04 -1.80D-08 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706151 7.09115D-05 -3.52D-09 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706152 1.91427D-05 -1.01D-09 6 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675706152 8.69446D-06 -5.39D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62432426 -20.62041970 -20.57046120 -20.56900048 -11.42358816 + -11.41507778 -11.34164105 -11.27755837 -11.26884250 -11.26619804 + -11.25685133 -11.25434536 -11.24540963 -1.49822370 -1.48753264 + -1.39157907 -1.38265583 -1.19154494 -1.07323536 -1.06457598 + -1.02218433 -0.92579408 -0.87745651 -0.83727118 -0.80446572 + -0.73436373 -0.71865595 -0.69949050 -0.69372458 -0.67494887 + -0.66824114 -0.64786430 -0.63608075 -0.62583123 -0.59132530 + -0.58543416 -0.57676415 -0.56192658 -0.53862127 -0.52239888 + -0.51956348 -0.48724956 -0.47158937 -0.46402576 -0.45442355 + -0.36568353 -0.35364908 0.07433564 0.12774434 0.16980110 + 0.21164033 0.22005434 + + E(LUMO) : 0.07433564 au (symmetry 1) + - E(HOMO) : -0.35364908 au (symmetry 1) + ------------------------------------------ + gap : 0.42798472 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.989 8.666 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706151931 + @ Nuclear repulsion: 786.610496994262 + @ Electronic energy: -1431.286203146193 + + @ Final gradient norm: 0.000008694462 + + + Date and time (Linux) : Mon Jan 6 05:21:29 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.00 seconds + >>>> Total wall time used in SIRIUS : 8.68 seconds + + + Date and time (Linux) : Mon Jan 6 05:21:29 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : -0.00000001 + and predicted energy change : -0.00000011 + is : 0.07 + Minimum for quadratic model : 0.500129 + Norm of new step : 0.003741 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922691 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.88 seconds + >>>> Total CPU time used in HERMIT: 14.57 seconds + >>>> Total wall time used in HERMIT: 14.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.43 seconds + 1 -644.675705146 2.90110D-03 1.01D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675706079 8.63624D-04 -9.34D-07 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706195 1.52385D-04 -1.15D-07 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706199 8.43614D-05 -4.46D-09 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706200 3.49434D-05 -8.61D-10 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706200 9.78640D-06 -2.42D-10 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62431732 -20.62042821 -20.57045114 -20.56899517 -11.42358286 + -11.41507484 -11.34164188 -11.27755528 -11.26883729 -11.26618840 + -11.25684875 -11.25433869 -11.24541008 -1.49822455 -1.48754178 + -1.39158467 -1.38265554 -1.19154225 -1.07323045 -1.06457829 + -1.02218383 -0.92579274 -0.87745273 -0.83727916 -0.80447029 + -0.73435850 -0.71864966 -0.69949284 -0.69372745 -0.67494684 + -0.66824341 -0.64786238 -0.63607655 -0.62583140 -0.59131917 + -0.58543516 -0.57676395 -0.56192524 -0.53863024 -0.52239564 + -0.51955126 -0.48725083 -0.47159276 -0.46402187 -0.45442050 + -0.36567934 -0.35364284 0.07434459 0.12774432 0.16981290 + 0.21164496 0.22006241 + + E(LUMO) : 0.07434459 au (symmetry 1) + - E(HOMO) : -0.35364284 au (symmetry 1) + ------------------------------------------ + gap : 0.42798742 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.184 14.166 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706200145 + @ Nuclear repulsion: 786.617012996836 + @ Electronic energy: -1431.292719196981 + + @ Final gradient norm: 0.000009786400 + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.20 seconds + >>>> Total wall time used in SIRIUS : 14.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063733 -0.047872 -0.019047 + + Center of mass gauge origin : 0.063733 -0.047872 -0.019047 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:22:33 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.86 seconds + >>>> Total wall time used in ABACUS: 35.32 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Optimization information + ------------------------ + + Iteration number : 17 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000112 + Norm of step : 0.002227 + Updated trust radius : 0.003741 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922706 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.04 seconds + >>>> Total CPU time used in HERMIT: 13.59 seconds + >>>> Total wall time used in HERMIT: 13.61 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.79 seconds + 1 -644.675706050 1.16125D-03 1.51D-07 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675706195 3.34396D-04 -1.46D-07 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706212 7.81233D-05 -1.66D-08 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706212 4.10875D-05 -7.06D-10 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706213 1.41739D-05 -2.16D-10 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706213 6.02353D-06 -3.46D-11 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62431870 -20.62042457 -20.57045893 -20.56899472 -11.42358572 + -11.41508085 -11.34164457 -11.27755769 -11.26884287 -11.26619862 + -11.25685008 -11.25434414 -11.24541319 -1.49821832 -1.48752841 + -1.39157715 -1.38264484 -1.19154565 -1.07323715 -1.06457951 + -1.02218685 -0.92579595 -0.87745524 -0.83727257 -0.80446540 + -0.73435879 -0.71865950 -0.69949098 -0.69372541 -0.67494291 + -0.66824255 -0.64785632 -0.63608048 -0.62583227 -0.59132358 + -0.58543169 -0.57676538 -0.56192770 -0.53864860 -0.52239801 + -0.51954124 -0.48725104 -0.47159117 -0.46402163 -0.45442190 + -0.36568291 -0.35364577 0.07433403 0.12774188 0.16980629 + 0.21164773 0.22005422 + + E(LUMO) : 0.07433403 au (symmetry 1) + - E(HOMO) : -0.35364577 au (symmetry 1) + ------------------------------------------ + gap : 0.42797980 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.244 7.775 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706212596 + @ Nuclear repulsion: 786.617947906104 + @ Electronic energy: -1431.293654118700 + + @ Final gradient norm: 0.000006023532 + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.25 seconds + >>>> Total wall time used in SIRIUS : 7.79 seconds + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00223 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063790 -0.047887 -0.019140 + + Center of mass gauge origin : 0.063790 -0.047887 -0.019140 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.47 seconds + >>>> Total wall time used in ABACUS: 35.55 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Final geometry (au) + ------------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Optimization information + ------------------------ + + Iteration number : 18 + End of optimization : T + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000050 + Norm of step : 0.001306 + Updated trust radius : 0.002227 + Total Hessian index : 0 + + + + Center of mass dipole origin : 0.063790 -0.047887 -0.019140 + + Center of mass gauge origin : 0.063790 -0.047887 -0.019140 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -644.6757062126 au (Hartrees) + -17542.51833258 eV + -1692595.8057 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3145214255 au + Mass-velocity correction: -1.6513788685 au + + Total relativistic correction: -0.3368574429 au (0.0523%) + Non-relativistic + relativistic energy: -645.0125636555 au + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.215593 3.089730 10.306231 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.64040393 -1.62774433 -5.42957065 + y 0.52219581 1.32728926 4.42736041 + z -0.89155024 -2.26609453 -7.55887773 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.2417 Angstrom ( 15.5746 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.381339 + bond distance: C C 1.384118 + bond distance: C C 1.387875 + bond distance: C C 1.396055 + bond distance: C C 1.382543 + bond distance: C C 1.393626 + bond distance: C C 1.475838 + bond distance: C O 1.215858 + bond distance: C O 1.349829 + bond distance: C C 1.487455 + bond distance: C O 1.205144 + bond distance: O C 1.389488 + bond distance: O C 1.369689 + bond distance: H O 0.954721 + bond distance: H C 1.070587 + bond distance: H C 1.070536 + bond distance: H C 1.071569 + bond distance: H C 1.072357 + bond distance: H C 1.081458 + bond distance: H C 1.077862 + bond distance: H C 1.081749 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.327 + bond angle: C C H 120.675 + bond angle: C C H 117.998 + bond angle: C C C 120.050 + bond angle: C C H 121.412 + bond angle: C C H 118.538 + bond angle: C C C 119.516 + bond angle: C C H 120.021 + bond angle: C C H 120.463 + bond angle: C C C 120.079 + bond angle: C C H 119.642 + bond angle: C C H 120.279 + bond angle: C C H 109.059 + bond angle: C C H 109.751 + bond angle: C C H 110.040 + bond angle: H C H 110.156 + bond angle: H C H 107.784 + bond angle: H C H 110.021 + bond angle: C C C 118.144 + bond angle: C C C 116.005 + bond angle: C C C 125.851 + bond angle: C C C 120.882 + bond angle: C C O 116.258 + bond angle: C C O 122.776 + bond angle: C O H 112.242 + bond angle: C C O 123.673 + bond angle: C C O 116.150 + bond angle: O C O 120.175 + bond angle: C C O 126.967 + bond angle: C C O 110.691 + bond angle: O C O 122.327 + bond angle: C O C 123.298 + + + + + CPU time statistics for ABACUS + ------------------------------ + + + + + >>>> Total CPU time used in ABACUS: 0.30 seconds + >>>> Total wall time used in ABACUS: 0.33 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<< End of Optimization <<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + Final geometry + -------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + Iter Energy Change GradNorm Index StepLen TrustRad #Rej + ------------------------------------------------------------------------------- + 0 -644.661204 0.000000 0.101007 0 0.499999* 0.500000 0 + 1 -644.672715 -0.011511 0.035151 0 0.600004 0.599999 0 + 2 -644.673934 -0.001219 0.037126 0 0.420002 0.420003 0 + 3 -644.674420 -0.000486 0.031770 0 0.294000* 0.294002 0 + 4 -644.675291 -0.000871 0.016712 0 0.294009 0.294000 0 + 5 -644.675381 -0.000090 0.015349 0 0.205805* 0.205806 0 + 6 -644.675494 -0.000113 0.010646 0 0.144063 0.144063 0 + 7 -644.675603 -0.000109 0.007821 0 0.100845 0.100844 0 + 8 -644.675675 -0.000072 0.002864 0 0.031202* 0.100845 1 + 9 -644.675689 -0.000014 0.001592 0 0.031202 0.031202 0 + 10 -644.675694 -0.000005 0.000666 0 0.032862* 0.037442 0 + 11 -644.675697 -0.000003 0.001121 0 0.039433* 0.039435 0 + 12 -644.675701 -0.000005 0.000709 0 0.047320 0.047320 0 + 13 -644.675704 -0.000003 0.000711 0 0.056780* 0.056784 0 + 14 -644.675706 -0.000002 0.000589 0 0.020761* 0.068136 0 + 15 -644.675706 0.000000 0.000323 0 0.007692* 0.014533 0 + 16 -644.675706 0.000000 0.000195 0 0.003741* 0.007692 1 + 17 -644.675706 0.000000 0.000112 0 0.002227* 0.003741 0 + 18 -644.675706 0.000000 0.000050 0 0.001306* 0.002227 0 + + *) Newton step taken. + + Max interatomic separation is 8.2417 Angstrom ( 15.5746 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.381339 + bond distance: C C 1.384118 + bond distance: C C 1.387875 + bond distance: C C 1.396055 + bond distance: C C 1.382543 + bond distance: C C 1.393626 + bond distance: C C 1.475838 + bond distance: C O 1.215858 + bond distance: C O 1.349829 + bond distance: C C 1.487455 + bond distance: C O 1.205144 + bond distance: O C 1.389488 + bond distance: O C 1.369689 + bond distance: H O 0.954721 + bond distance: H C 1.070587 + bond distance: H C 1.070536 + bond distance: H C 1.071569 + bond distance: H C 1.072357 + bond distance: H C 1.081458 + bond distance: H C 1.077862 + bond distance: H C 1.081749 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.327 + bond angle: C C H 120.675 + bond angle: C C H 117.998 + bond angle: C C C 120.050 + bond angle: C C H 121.412 + bond angle: C C H 118.538 + bond angle: C C C 119.516 + bond angle: C C H 120.021 + bond angle: C C H 120.463 + bond angle: C C C 120.079 + bond angle: C C H 119.642 + bond angle: C C H 120.279 + bond angle: C C H 109.059 + bond angle: C C H 109.751 + bond angle: C C H 110.040 + bond angle: H C H 110.156 + bond angle: H C H 107.784 + bond angle: H C H 110.021 + bond angle: C C C 118.144 + bond angle: C C C 116.005 + bond angle: C C C 125.851 + bond angle: C C C 120.882 + bond angle: C C O 116.258 + bond angle: C C O 122.776 + bond angle: C O H 112.242 + bond angle: C C O 123.673 + bond angle: C C O 116.150 + bond angle: O C O 120.175 + bond angle: C C O 126.967 + bond angle: C C O 110.691 + bond angle: O C O 122.327 + bond angle: C O C 123.298 + + + + Geometry converged in 19 iterations! + + Energy at final geometry is : -644.675706 a.u. + Energy change during optimization : -0.014503 a.u. + -38.077 kJ/mol + + >>>> Total CPU time used in DALTON: 19 minutes 6 seconds + >>>> Total wall time used in DALTON: 20 minutes 40 seconds + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 diff --git a/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat new file mode 100644 index 0000000..77b8ada --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat @@ -0,0 +1,62583 @@ + $DATA + C9H8O4 +C1 0 +CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + N31 6 + +CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + N31 6 + +CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + N31 6 + +CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + N31 6 + +CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + N31 6 + +CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + N31 6 + +CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + N31 6 + +OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + N31 6 + +OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + N31 6 + +OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + N31 6 + +CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + N31 6 + +CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + N31 6 + +OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + N31 6 + +HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + N31 6 + +HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + N31 6 + +HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + N31 6 + +HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + N31 6 + +HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + N31 6 + +HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + N31 6 + +HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + N31 6 + +HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + N31 6 + + $END + $ZMAT IZMAT(1)= + 1, 1, 15, + 1, 1, 6, + 1, 1, 3, + 1, 2, 7, + 1, 2, 4, + 1, 2, 16, + 1, 3, 4, + 1, 3, 17, + 1, 4, 18, + 1, 5, 20, + 1, 5, 12, + 1, 5, 21, + 1, 5, 19, + 1, 6, 11, + 1, 6, 7, + 1, 7, 13, + 1, 8, 11, + 1, 9, 12, + 1, 10, 14, + 1, 10, 11, + 1, 12, 13, + 2, 1, 3, 17, + 2, 1, 3, 4, + 2, 1, 6, 11, + 2, 1, 6, 7, + 2, 2, 7, 13, + 2, 2, 4, 3, + 2, 2, 7, 6, + 2, 2, 4, 18, + 2, 3, 1, 6, + 2, 3, 1, 15, + 2, 3, 4, 18, + 2, 4, 3, 17, + 2, 4, 2, 16, + 2, 4, 2, 7, + 2, 5, 12, 13, + 2, 5, 12, 9, + 2, 6, 11, 8, + 2, 6, 7, 13, + 2, 6, 1, 15, + 2, 6, 11, 10, + 2, 7, 13, 12, + 2, 7, 6, 11, + 2, 7, 2, 16, + 2, 8, 11, 10, + 2, 9, 12, 13, + 2, 11, 10, 14, + 2, 12, 5, 19, + 2, 12, 5, 21, + 2, 12, 5, 20, + 2, 19, 5, 21, + 2, 19, 5, 20, + 2, 20, 5, 21, + 3, 1, 6, 7, 13, + 3, 1, 3, 4, 18, + 3, 1, 6, 7, 2, + 3, 1, 3, 4, 2, + 3, 1, 6, 11, 10, + 3, 1, 6, 11, 8, + 3, 2, 7, 6, 11, + 3, 2, 4, 3, 17, + 3, 2, 7, 13, 12, + 3, 3, 1, 6, 7, + 3, 3, 4, 2, 16, + 3, 3, 4, 2, 7, + 3, 3, 1, 6, 11, + 3, 4, 2, 7, 13, + 3, 4, 3, 1, 15, + 3, 4, 2, 7, 6, + 3, 4, 3, 1, 6, + 3, 5, 12, 13, 7, + 3, 6, 11, 10, 14, + 3, 6, 7, 13, 12, + 3, 6, 7, 2, 16, + 3, 6, 1, 3, 17, + 3, 7, 6, 11, 10, + 3, 7, 6, 11, 8, + 3, 7, 2, 4, 18, + 3, 7, 6, 1, 15, + 3, 7, 13, 12, 9, + 3, 8, 11, 10, 14, + 3, 9, 12, 5, 19, + 3, 9, 12, 5, 21, + 3, 9, 12, 5, 20, + 3, 11, 6, 1, 15, + 3, 11, 6, 7, 13, + 3, 13, 12, 5, 19, + 3, 13, 12, 5, 21, + 3, 13, 12, 5, 20, + 3, 13, 7, 2, 16, + 3, 15, 1, 3, 17, + 3, 16, 2, 4, 18, + 3, 17, 3, 4, 18, + $END +-------------------- DATA FROM NSERCH= 0 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:20:45 2014 + C9H8O4 +E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS + $VEC + 1 1 3.00760699E-05 8.85499077E-05 2.97240669E-04-7.67065426E-05 7.93507386E-05 + 1 2-7.69752626E-03 2.21285938E-03-3.38703562E-03 1.81219297E-03-6.63563030E-05 + 1 3-5.83042341E-04-3.59918633E-05-5.67734271E-05 1.58025438E-05 9.31398313E-03 + 1 4 5.43854855E-03-6.06365697E-03 2.91073402E-03-4.13601946E-05-3.15356794E-04 + 1 5 5.93496112E-05-4.26173103E-05 3.90941625E-05 5.17214116E-03-2.99238302E-03 + 1 6-4.07561275E-04-5.90086898E-04 2.10464098E-05 1.10032571E-05 3.00247655E-04 + 1 7 5.75092399E-05 3.66649306E-05-7.20920136E-03 2.04188004E-03 2.38856345E-03 + 1 8-2.74772302E-04 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-0.11406 +CARBON 6.11637 -0.11637 6.08689 -0.08689 +CARBON 6.45647 -0.45647 6.34508 -0.34508 +CARBON 5.87219 0.12781 6.08304 -0.08304 +CARBON 5.77397 0.22603 5.86677 0.13323 +OXYGEN 8.39464 -0.39464 8.28684 -0.28684 +OXYGEN 8.39076 -0.39076 8.26294 -0.26294 +OXYGEN 8.53655 -0.53655 8.30774 -0.30774 +CARBON 5.60113 0.39887 5.76407 0.23593 +CARBON 5.49881 0.50119 5.73559 0.26441 +OXYGEN 8.51188 -0.51188 8.20713 -0.20713 +HYDROGEN 0.61382 0.38618 0.69672 0.30328 +HYDROGEN 0.82218 0.17782 0.85650 0.14350 +HYDROGEN 0.85372 0.14628 0.86723 0.13277 +HYDROGEN 0.86011 0.13989 0.87531 0.12469 +HYDROGEN 0.85611 0.14389 0.87422 0.12578 +HYDROGEN 0.81374 0.18626 0.85422 0.14578 +HYDROGEN 0.82796 0.17204 0.86628 0.13372 +HYDROGEN 0.82517 0.17483 0.85937 0.14063 + MOMENTS AT POINT 1 X,Y,Z= -0.353623 0.511322 0.354023 + DIPOLE -0.418268 1.212047 -2.041716 + $GRAD +E= -648.1374111396 GMAX= 0.0397477 GRMS= 0.0105722 +CARBON 6. -9.4602725326E-03 -4.2323712589E-03 -1.6020267095E-04 +CARBON 6. 6.4684783344E-04 2.7420883112E-04 -9.4840141769E-04 +CARBON 6. -3.9749245990E-03 6.3634105493E-03 -3.3796035536E-03 +CARBON 6. -1.3137462588E-03 -4.2302072550E-03 1.6482678489E-03 +CARBON 6. 5.2735095294E-03 -1.4297226962E-03 -7.8958809137E-03 +CARBON 6. -1.8026319372E-03 7.9957320098E-03 -2.8890967782E-03 +CARBON 6. -2.3045145423E-02 -8.8400781441E-03 1.3524767110E-02 +OXYGEN 8. -2.1573443206E-02 2.5986535518E-02 -1.4470933386E-02 +OXYGEN 8. -1.4232877765E-02 6.0598962592E-04 1.3655176504E-04 +OXYGEN 8. 2.4080858687E-02 7.1881515770E-03 2.4115590068E-03 +CARBON 6. -1.3409921025E-02 -3.7428848056E-02 9.1126390970E-03 +CARBON 6. 3.9747672659E-02 1.2137672084E-03 7.2776347204E-04 +OXYGEN 8. -3.8855214623E-03 -3.2536870618E-03 -1.0901919572E-02 +HYDROGEN 1. 1.2828738652E-02 3.8934728456E-03 2.2075869893E-03 +HYDROGEN 1. 6.1028497814E-03 -3.9508195014E-04 1.4979395667E-03 +HYDROGEN 1. 2.1631141501E-03 3.4335090049E-03 -8.7316458265E-04 +HYDROGEN 1. 1.8072088396E-03 7.2838599078E-04 1.5734985622E-04 +HYDROGEN 1. 1.2585860485E-03 8.3628310305E-04 9.8901557657E-05 +HYDROGEN 1. -5.8000768671E-04 -9.3008244891E-04 4.7435400449E-03 +HYDROGEN 1. -1.9593405024E-03 -3.3627620855E-04 1.0748182261E-03 +HYDROGEN 1. 1.3284462047E-03 2.5569088185E-03 4.1775183351E-03 + $END +-------------------- DATA FROM NSERCH= 1 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616521 + CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235195 + CARBON 6.0 -3.7020182904 1.0486856284 -0.0639957199 + CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 + CARBON 6.0 0.0461687883 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385401 -2.5650291629 0.9094456425 + OXYGEN 8.0 -1.9522089196 1.4368618287 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627511 0.2092653115 + CARBON 6.0 0.0948128168 -1.5881914147 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445028 0.4585592876 + OXYGEN 8.0 -1.3617927871 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563851 -2.5993494855 0.4522995102 + HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 + HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 + HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 + HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 + HYDROGEN 1.0 -3.8778228901 0.0433543449 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695399 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507990 -0.8545746885 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:22:37 2014 + C9H8O4 +E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786015, 11 ITERS + $VEC + 1 1 6.59486690E-06-1.13565695E-04 3.29907829E-04 3.15210612E-04-5.61381049E-05 + 1 2-6.49975148E-03 1.21745704E-03-1.89099433E-03 7.61142559E-04-1.37815899E-05 + 1 3-1.18858827E-04 9.03289683E-05 5.29924901E-05-7.84322528E-06 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------------------------------------------------------------ + CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789872 + CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 + CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 + CARBON 6.0 -3.6678764558 1.0229327435 -0.0604675973 + CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 + CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 + OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 + OXYGEN 8.0 -1.9148140141 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758275 0.2091488774 + CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 + CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 + OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 + HYDROGEN 1.0 -1.5792603689 -2.5700385289 0.4533584333 + HYDROGEN 1.0 2.6172748574 -1.0759480379 0.6999936246 + HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 + HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 + HYDROGEN 1.0 2.6630429307 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-4.1472385239E-04 9.6707012303E-04 1.1653593930E-03 + $END +-------------------- DATA FROM NSERCH= 4 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0988990361 -0.1971911744 0.3221002386 + CARBON 6.0 0.7450586102 2.0530991217 -0.6130800405 + CARBON 6.0 2.8081883104 0.9684752026 0.0444997843 + CARBON 6.0 2.1286480843 2.0988590148 -0.4274720766 + CARBON 6.0 -3.6549337202 1.0094863154 -0.0697596119 + CARBON 6.0 0.7015103848 -0.2680423361 0.1417114149 + CARBON 6.0 0.0385824580 0.8844423259 -0.3251859307 + OXYGEN 8.0 0.6873991521 -2.5460547338 0.9097725657 + OXYGEN 8.0 -1.9082760975 1.3688274706 1.6036587976 + OXYGEN 8.0 -1.2852444635 -1.6400699473 0.2402825171 + CARBON 6.0 0.0720657097 -1.5660773572 0.4659650934 + CARBON 6.0 -2.2575825244 1.1185986207 0.4554742658 + OXYGEN 8.0 -1.3442610617 0.8926242631 -0.5855460711 + HYDROGEN 1.0 -1.5916184458 -2.5385535587 0.4922736416 + 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1.8198088057E-03 -4.8581131436E-04 +OXYGEN 8. -9.8726153561E-04 1.0119657221E-03 1.6659005820E-04 +OXYGEN 8. -3.9490563768E-05 -1.4218355175E-04 6.6160494961E-05 +OXYGEN 8. 9.0073229911E-04 -3.2581403593E-04 1.6085873987E-04 +CARBON 6. 4.3912769403E-04 -6.4459129854E-04 -7.3262652775E-04 +CARBON 6. 5.4814535834E-06 1.5769395902E-03 -6.9606907983E-04 +OXYGEN 8. 1.1711601610E-03 -2.4566726432E-03 1.1532219476E-03 +HYDROGEN 1. 2.6270785180E-04 3.8132251014E-05 -1.7807273937E-04 +HYDROGEN 1. -7.5014095170E-04 -5.7898942722E-04 1.8415786066E-04 +HYDROGEN 1. -4.4960919200E-04 -2.8875705443E-04 -1.5400148622E-04 +HYDROGEN 1. 2.2612302181E-05 8.1176881940E-05 7.2217112251E-05 +HYDROGEN 1. -8.5037145378E-05 6.0342711558E-05 -6.1376893518E-05 +HYDROGEN 1. 2.8397883401E-04 2.9848285757E-04 -6.1048456378E-04 +HYDROGEN 1. -2.2030796560E-05 -3.1392084697E-06 6.7812637547E-05 +HYDROGEN 1. 8.3989032357E-05 -3.2041929270E-04 -2.2563521380E-04 + $END +-------------------- DATA FROM NSERCH= 6 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1046914535 -0.2039373935 0.2985652798 + CARBON 6.0 0.7633590905 2.0678988040 -0.6012159869 + CARBON 6.0 2.8230060185 0.9551005845 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974306 -0.4337407183 + CARBON 6.0 -3.6544622905 0.9917150985 -0.0989779558 + CARBON 6.0 0.7038980116 -0.2568789649 0.1378006796 + CARBON 6.0 0.0471369036 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351605 -2.5367689322 0.9033090387 + OXYGEN 8.0 -1.9295563974 1.2853213390 1.6107360218 + OXYGEN 8.0 -1.3057811559 -1.5946095707 0.3051652713 + CARBON 6.0 0.0624761504 -1.5447797490 0.4801700725 + CARBON 6.0 -2.2648726697 1.0897290201 0.4482016911 + OXYGEN 8.0 -1.3353117399 0.9252732087 -0.5946529756 + HYDROGEN 1.0 -1.6213821332 -2.4865753008 0.5702314742 + HYDROGEN 1.0 2.5960912416 -1.1024932650 0.6536068795 + HYDROGEN 1.0 0.2164716891 2.9328013381 -0.9581482147 + HYDROGEN 1.0 3.8989816967 0.9732396166 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380181 + HYDROGEN 1.0 -3.7735598061 0.0251807594 -0.5995133582 + HYDROGEN 1.0 -4.3814988433 1.1010803696 0.7049635756 + HYDROGEN 1.0 -3.8153651602 1.7601941059 -0.8631106525 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:33:27 2014 + C9H8O4 +E(R-B3LYP)= -648.1461712874, E(NUC)= 776.5861575253, 13 ITERS + $VEC + 1 1 4.73831788E-06-1.27213020E-04 3.41809537E-04 3.09374227E-04-6.05411970E-05 + 1 2-6.33339712E-03 9.75508590E-04-1.88303660E-03 7.43310049E-04-1.36703491E-05 + 1 3-1.15544674E-04 8.89510113E-05 5.04720723E-05-7.31976962E-06 1.89255003E-03 + 1 4-1.84603985E-03-7.27544632E-04-5.98217633E-06-4.15470392E-05-3.37800236E-04 + 1 5 1.90083085E-05-5.34048608E-05 2.20648688E-05 3.52932405E-03-1.91094209E-03 + 1 6-5.69433887E-04-7.55237947E-05 4.68619439E-06 4.94860790E-05-8.62159444E-05 + 1 7 2.18508270E-05-1.66699302E-05-2.17362359E-04-1.39155973E-04 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0.9867125147 -0.1069042124 + CARBON 6.0 0.7041364549 -0.2536526213 0.1373444320 + CARBON 6.0 0.0500266089 0.9076753891 -0.3196886875 + OXYGEN 8.0 0.6740600585 -2.5339970557 0.9005670152 + OXYGEN 8.0 -1.9357387692 1.2635921554 1.6115451698 + OXYGEN 8.0 -1.3102801359 -1.5857101062 0.3227867921 + CARBON 6.0 0.0599563968 -1.5397461012 0.4845952861 + CARBON 6.0 -2.2668638038 1.0825474358 0.4459003308 + OXYGEN 8.0 -1.3332471808 0.9366701370 -0.5965004608 + HYDROGEN 1.0 -1.6267769747 -2.4762326234 0.5916290810 + HYDROGEN 1.0 2.5984570911 -1.1042291474 0.6456535574 + HYDROGEN 1.0 0.2255438178 2.9402161936 -0.9531819922 + HYDROGEN 1.0 3.9032073703 0.9650136724 0.1440353465 + HYDROGEN 1.0 2.7071663169 3.0038915301 -0.6576157840 + HYDROGEN 1.0 -3.7694980698 0.0258064228 -0.6191919143 + HYDROGEN 1.0 -4.3847382985 1.0830728206 0.6964272302 + HYDROGEN 1.0 -3.8165213324 1.7646337674 -0.8613026979 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:35:40 2014 + C9H8O4 +E(R-B3LYP)= 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1037662173 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572513 2.0761392077 -0.5991966747 + CARBON 6.0 2.8301884759 0.9473453294 0.0072787035 + CARBON 6.0 2.1623048421 2.0951666166 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279564 -0.1134181425 + CARBON 6.0 0.7033652032 -0.2492426132 0.1378413078 + CARBON 6.0 0.0535130555 0.9146347390 -0.3191854571 + OXYGEN 8.0 0.6681625257 -2.5307751646 0.8977977523 + OXYGEN 8.0 -1.9396426822 1.2402378989 1.6128519059 + OXYGEN 8.0 -1.3164477432 -1.5724118297 0.3378573326 + CARBON 6.0 0.0551228871 -1.5329819937 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966643 0.4439292721 + OXYGEN 8.0 -1.3302309344 0.9501192289 -0.5987573096 + HYDROGEN 1.0 -1.6361667155 -2.4603323644 0.6104037759 + HYDROGEN 1.0 2.6006710483 -1.1039818343 0.6413679767 + HYDROGEN 1.0 0.2377893002 2.9485402224 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1005810640 -0.2056369109 0.2961907805 + CARBON 6.0 0.7814587372 2.0773488445 -0.6062861001 + CARBON 6.0 2.8319885862 0.9448186241 0.0083823690 + CARBON 6.0 2.1691386977 2.0923978826 -0.4451679265 + CARBON 6.0 -3.6500293080 0.9526838794 -0.1110871093 + CARBON 6.0 0.7002904943 -0.2447375427 0.1407450750 + CARBON 6.0 0.0549644812 0.9208056748 -0.3208362264 + OXYGEN 8.0 0.6590565067 -2.5275899556 0.8958276873 + OXYGEN 8.0 -1.9380254182 1.2304161162 1.6143904665 + OXYGEN 8.0 -1.3211604504 -1.5620715254 0.3365428223 + CARBON 6.0 0.0493819326 -1.5264511788 0.4918874919 + CARBON 6.0 -2.2634875552 1.0637060088 0.4449348394 + OXYGEN 8.0 -1.3271628278 0.9625941170 -0.5993290232 + HYDROGEN 1.0 -1.6446854908 -2.4477854781 0.6110306956 + HYDROGEN 1.0 2.5932733737 -1.1035061214 0.6504519955 + HYDROGEN 1.0 0.2475195672 2.9504637172 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3.5430645668E-04 1.9306811365E-04 -7.6394683422E-05 +HYDROGEN 1. 2.4042895297E-04 1.1323296752E-04 1.1168010731E-05 +HYDROGEN 1. -1.4066983751E-05 -7.8737164759E-05 4.1360816488E-05 +HYDROGEN 1. 1.2439672795E-05 -1.8746590435E-05 -1.8432770159E-05 +HYDROGEN 1. -1.6932634027E-04 -2.2050522993E-04 5.6333417836E-04 +HYDROGEN 1. 1.2728159897E-05 -7.7710167945E-05 1.1086485777E-04 +HYDROGEN 1. -1.6489594034E-04 3.1572578165E-04 4.9075908274E-04 + $END +-------------------- DATA FROM NSERCH= 11 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 + CARBON 6.0 0.7849669530 2.0770202784 -0.6112793128 + CARBON 6.0 2.8327791758 0.9436396268 0.0100443338 + CARBON 6.0 2.1721229782 2.0905036928 -0.4487179811 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095005 + CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 + CARBON 6.0 0.0551544690 0.9230994083 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0983361438 -0.2027956196 0.3058201689 + CARBON 6.0 0.7894921165 2.0766943626 -0.6176922923 + CARBON 6.0 2.8340317684 0.9420143233 0.0116128223 + CARBON 6.0 2.1759853368 2.0880674155 -0.4537095863 + CARBON 6.0 -3.6463398264 0.9289019568 -0.1058669863 + CARBON 6.0 0.6973560923 -0.2396042784 0.1450177989 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429018 + OXYGEN 8.0 0.6503318161 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967293 1.2259949178 1.6187979801 + OXYGEN 8.0 -1.3254637557 -1.5548294315 0.3267576588 + CARBON 6.0 0.0443846083 -1.5202582816 0.4913649715 + CARBON 6.0 -2.2620953829 1.0567149565 0.4496087250 + OXYGEN 8.0 -1.3249125815 0.9763414167 -0.5970088136 + HYDROGEN 1.0 -1.6512716287 -2.4393936770 0.6025447468 + HYDROGEN 1.0 2.5803065438 -1.1043793970 0.6659546776 + HYDROGEN 1.0 0.2550902413 2.9476230392 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+ OXYGEN 8.0 0.6463954961 -2.5216828328 0.8967493492 + OXYGEN 8.0 -1.9367181085 1.2239055305 1.6215869373 + OXYGEN 8.0 -1.3274819685 -1.5532838003 0.3191075468 + CARBON 6.0 0.0419991988 -1.5178021021 0.4904019771 + CARBON 6.0 -2.2615372703 1.0539525084 0.4528465667 + OXYGEN 8.0 -1.3244456676 0.9837547152 -0.5952854271 + HYDROGEN 1.0 -1.6539948608 -2.4376937877 0.5948907914 + HYDROGEN 1.0 2.5758660535 -1.1029156613 0.6756432908 + HYDROGEN 1.0 0.2599505120 2.9460243731 -0.9892154910 + HYDROGEN 1.0 3.9113308091 0.9411272334 0.1453151444 + HYDROGEN 1.0 2.7426101739 2.9829976586 -0.6935507634 + HYDROGEN 1.0 -3.7316500496 -0.0410263401 -0.6214133579 + HYDROGEN 1.0 -4.3713074963 0.9710262470 0.7096442611 + HYDROGEN 1.0 -3.8455792885 1.7126285794 -0.8283299209 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:49:00 2014 + C9H8O4 +E(R-B3LYP)= -648.1464262071, E(NUC)= 777.7741397100, 13 ITERS + $VEC + 1 1 3.86846634E-06-1.33193944E-04 3.44871799E-04 3.05606484E-04-6.13823000E-05 + 1 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3.0209444956E-05 3.9395260761E-05 +OXYGEN 8. 1.0082077726E-04 -3.3089345904E-04 -2.4641648590E-04 +OXYGEN 8. -4.0511854381E-06 2.3900375996E-04 -1.6773385711E-04 +OXYGEN 8. -3.6216434460E-06 8.2412918177E-05 -1.8341677406E-04 +CARBON 6. -5.8093733181E-05 5.7497370793E-04 5.2323405866E-04 +CARBON 6. -3.0886888581E-04 -1.4387944348E-04 3.2005297580E-04 +OXYGEN 8. 5.7310166554E-04 -1.9623115510E-04 -1.5255930448E-04 +HYDROGEN 1. 8.8228989371E-06 1.7656626296E-05 1.7838168009E-04 +HYDROGEN 1. -5.0312236752E-04 -3.4983148067E-04 -1.8359551896E-05 +HYDROGEN 1. -3.3103704785E-04 -1.2062370379E-04 7.5807130116E-05 +HYDROGEN 1. 3.1684067160E-05 -1.0791311743E-05 -1.5169236984E-04 +HYDROGEN 1. -8.3682299027E-05 7.9245252283E-05 7.2813804938E-05 +HYDROGEN 1. -1.2488309853E-04 -1.5205956504E-04 3.3854069849E-04 +HYDROGEN 1. -8.3370809678E-05 -1.7528473756E-05 9.2800933292E-06 +HYDROGEN 1. -2.0176286531E-04 2.3763877390E-04 3.5590341548E-04 + $END +-------------------- DATA FROM NSERCH= 14 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418635 + CARBON 6.0 0.7959257386 2.0756002442 -0.6304065517 + CARBON 6.0 2.8351979979 0.9403650196 0.0153126617 + CARBON 6.0 2.1817338170 2.0840792445 -0.4632054332 + CARBON 6.0 -3.6441938440 0.9118684350 -0.0997964169 + CARBON 6.0 0.6951399028 -0.2345076617 0.1496428630 + CARBON 6.0 0.0576089113 0.9300595800 -0.3247823546 + OXYGEN 8.0 0.6431262968 -2.5193846010 0.8989634370 + OXYGEN 8.0 -1.9356866666 1.2196824392 1.6241856761 + OXYGEN 8.0 -1.3290371487 -1.5521758151 0.3132612139 + CARBON 6.0 0.0400097003 -1.5159841090 0.4898639520 + CARBON 6.0 -2.2607858287 1.0515507298 0.4550755760 + OXYGEN 8.0 -1.3242608281 0.9889811175 -0.5943468896 + HYDROGEN 1.0 -1.6563660700 -2.4364670723 0.5884941048 + HYDROGEN 1.0 2.5749927980 -1.1002793397 0.6826314254 + HYDROGEN 1.0 0.2646551065 2.9456528601 -0.9977194351 + HYDROGEN 1.0 3.9115677098 0.9400664402 0.1480831480 + HYDROGEN 1.0 2.7470719288 2.9794707152 -0.7003408931 + HYDROGEN 1.0 -3.7253517842 -0.0450585987 -0.6241474911 + HYDROGEN 1.0 -4.3717613489 0.9601676440 0.7108629016 + HYDROGEN 1.0 -3.8453579577 1.7060003580 -0.8263860460 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:51:14 2014 + C9H8O4 +E(R-B3LYP)= -648.1464395832, E(NUC)= 777.8124027218, 13 ITERS + $VEC + 1 1 3.90161641E-06-1.33070051E-04 3.44869499E-04 3.05727121E-04-6.05776828E-05 + 1 2-6.27397472E-03 8.97751694E-04-1.89460480E-03 7.75289352E-04-1.36190212E-05 + 1 3-1.13109350E-04 8.65309273E-05 4.61970618E-05-8.68628626E-06 1.91520206E-03 + 1 4-1.89805387E-03-6.74424514E-04 1.25173837E-06-4.13393210E-05-3.35420039E-04 + 1 5 1.70161040E-05-5.38634674E-05 2.03564651E-05 3.52194932E-03-1.90557391E-03 + 1 6-5.46395730E-04-4.89758766E-05 4.72705217E-06 5.12840618E-05-8.76520477E-05 + 1 7 2.23675248E-05-1.71049742E-05-1.84624890E-04-1.21026933E-04 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0.9120812281 -0.0979181324 + CARBON 6.0 0.6946255819 -0.2336780405 0.1507304364 + CARBON 6.0 0.0579252100 0.9306194809 -0.3255267828 + OXYGEN 8.0 0.6421073329 -2.5180281696 0.9016473163 + OXYGEN 8.0 -1.9340942900 1.2166603406 1.6250380908 + OXYGEN 8.0 -1.3291119446 -1.5532614127 0.3087468649 + CARBON 6.0 0.0393032190 -1.5157547594 0.4896271272 + CARBON 6.0 -2.2600338357 1.0509722552 0.4559810401 + OXYGEN 8.0 -1.3245845318 0.9905578994 -0.5941498713 + HYDROGEN 1.0 -1.6566516936 -2.4377983755 0.5827646652 + HYDROGEN 1.0 2.5759549936 -1.0976735235 0.6865782314 + HYDROGEN 1.0 0.2668584696 2.9454303091 -1.0026188738 + HYDROGEN 1.0 3.9109988414 0.9402224775 0.1506026485 + HYDROGEN 1.0 2.7483635690 2.9780769141 -0.7037783772 + HYDROGEN 1.0 -3.7247386336 -0.0433944781 -0.6250779730 + HYDROGEN 1.0 -4.3713389377 0.9589605626 0.7130009269 + HYDROGEN 1.0 -3.8447455493 1.7067885201 -0.8241359509 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:53:27 2014 + C9H8O4 +E(R-B3LYP)= 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3.6436560424E-05 -3.1977492689E-05 -8.0104540752E-05 + $END +-------------------- DATA FROM NSERCH= 16 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0937697661 -0.1985295482 0.3196215261 + CARBON 6.0 0.7966611343 2.0750815922 -0.6354849129 + CARBON 6.0 2.8347173498 0.9411473360 0.0164945645 + CARBON 6.0 2.1829138007 2.0832649522 -0.4670934456 + CARBON 6.0 -3.6439969390 0.9137244829 -0.0973075529 + CARBON 6.0 0.6942414210 -0.2327906392 0.1515876399 + CARBON 6.0 0.0582246038 0.9313946548 -0.3262048550 + OXYGEN 8.0 0.6407206060 -2.5163137890 0.9048267163 + OXYGEN 8.0 -1.9328719765 1.2104705317 1.6261204214 + OXYGEN 8.0 -1.3292600044 -1.5531594528 0.3058300053 + CARBON 6.0 0.0385233958 -1.5149512659 0.4901090017 + CARBON 6.0 -2.2593065800 1.0496035952 0.4563676289 + OXYGEN 8.0 -1.3246289610 0.9918636557 -0.5942422009 + HYDROGEN 1.0 -1.6572849674 -2.4378823533 0.5786004754 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1.1784221615E-04 -4.7509459937E-05 +HYDROGEN 1. -4.0963429726E-05 4.1089790504E-05 1.3720899299E-04 +HYDROGEN 1. 1.6866735336E-04 9.8950380846E-05 -4.8146032063E-05 +HYDROGEN 1. 9.6870466898E-05 5.2150441182E-05 3.1725941283E-05 +HYDROGEN 1. 1.1577694178E-05 -3.1857071676E-05 -1.2402390373E-04 +HYDROGEN 1. 3.5849073504E-05 3.5667826914E-06 1.1126201583E-04 +HYDROGEN 1. 8.0892327025E-05 1.1521314784E-04 -2.2013827726E-04 +HYDROGEN 1. 3.2273379017E-05 -1.2889200352E-05 -4.2473344033E-06 +HYDROGEN 1. 7.1667460504E-05 -6.5923331956E-05 -1.2266206852E-04 + $END +-------------------- DATA FROM NSERCH= 17 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926566467 -0.1972183587 0.3217485309 + CARBON 6.0 0.7968575761 2.0745118731 -0.6391643916 + CARBON 6.0 2.8343066563 0.9419558639 0.0168614290 + CARBON 6.0 2.1833887755 2.0827093771 -0.4702969300 + CARBON 6.0 -3.6440832673 0.9190277362 -0.0960448379 + CARBON 6.0 0.6935653276 -0.2316350525 0.1531274272 + CARBON 6.0 0.0582146837 0.9321008726 -0.3273386587 + OXYGEN 8.0 0.6394165664 -2.5135508951 0.9109373047 + OXYGEN 8.0 -1.9309335634 1.2005716695 1.6276865828 + OXYGEN 8.0 -1.3286209858 -1.5545347968 0.2994933660 + CARBON 6.0 0.0378583824 -1.5140786334 0.4909919564 + CARBON 6.0 -2.2584192842 1.0481199151 0.4571178373 + OXYGEN 8.0 -1.3249379365 0.9934674925 -0.5941728281 + HYDROGEN 1.0 -1.6567420685 -2.4398995656 0.5697369928 + HYDROGEN 1.0 2.5766549854 -1.0926849556 0.6935913196 + HYDROGEN 1.0 0.2704313341 2.9446892573 -1.0127862305 + HYDROGEN 1.0 3.9100584297 0.9404184308 0.1542832687 + HYDROGEN 1.0 2.7500033069 2.9757516164 -0.7130887825 + HYDROGEN 1.0 -3.7286091386 -0.0316811113 -0.6311998236 + HYDROGEN 1.0 -4.3694227906 0.9614896389 0.7167012476 + HYDROGEN 1.0 -3.8425604860 1.7202747573 -0.8155659663 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:57:54 2014 + C9H8O4 +E(R-B3LYP)= 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-1.0756313223E-04 + $END +-------------------- DATA FROM NSERCH= 18 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0913807973 -0.1949969270 0.3247533995 + CARBON 6.0 0.7980932372 2.0739699723 -0.6452455610 + CARBON 6.0 2.8342900264 0.9427164103 0.0165078848 + CARBON 6.0 2.1848463552 2.0815718737 -0.4763047890 + CARBON 6.0 -3.6438979057 0.9268461063 -0.0949434976 + CARBON 6.0 0.6925274747 -0.2291104784 0.1557188703 + CARBON 6.0 0.0583258920 0.9337623041 -0.3290173230 + OXYGEN 8.0 0.6362109349 -2.5083519300 0.9212682317 + OXYGEN 8.0 -1.9285194100 1.1808833204 1.6306936574 + OXYGEN 8.0 -1.3281481702 -1.5548828731 0.2901381921 + CARBON 6.0 0.0363544787 -1.5113829306 0.4931576227 + CARBON 6.0 -2.2572592878 1.0442433252 0.4584391938 + OXYGEN 8.0 -1.3249652515 0.9973172857 -0.5939174082 + HYDROGEN 1.0 -1.6567122952 -2.4411741971 0.5567779244 + HYDROGEN 1.0 2.5749024570 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4.4808317961E-05 + $END +-------------------- DATA FROM NSERCH= 20 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0903916475 -0.1911905377 0.3297422175 + CARBON 6.0 0.8003441937 2.0728261097 -0.6553700510 + CARBON 6.0 2.8345196547 0.9433789021 0.0152896469 + CARBON 6.0 2.1866697398 2.0793649009 -0.4869315039 + CARBON 6.0 -3.6441122686 0.9422775602 -0.0929319670 + CARBON 6.0 0.6910350331 -0.2248622446 0.1599804436 + CARBON 6.0 0.0580756105 0.9356678323 -0.3314082104 + OXYGEN 8.0 0.6314339214 -2.4990672692 0.9405083568 + OXYGEN 8.0 -1.9255970735 1.1478280140 1.6358180193 + OXYGEN 8.0 -1.3262285377 -1.5571229959 0.2714192082 + CARBON 6.0 0.0345825766 -1.5066614286 0.4973711129 + CARBON 6.0 -2.2564573674 1.0379507058 0.4614780714 + OXYGEN 8.0 -1.3251414401 1.0040306519 -0.5927646831 + HYDROGEN 1.0 -1.6544540365 -2.4450712264 0.5330203071 + HYDROGEN 1.0 2.5692153240 -1.0851222926 0.7120585511 + HYDROGEN 1.0 0.2746303003 2.9389929778 -1.0393713421 + HYDROGEN 1.0 3.9095929053 0.9424619515 0.1580307522 + HYDROGEN 1.0 2.7550306229 2.9677522681 -0.7424400710 + HYDROGEN 1.0 -3.7434568269 0.0066851873 -0.6518180087 + HYDROGEN 1.0 -4.3673177963 0.9715488566 0.7224463058 + HYDROGEN 1.0 -3.8345450064 1.7657564685 -0.7889315277 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:04:34 2014 + C9H8O4 +E(R-B3LYP)= -648.1464777986, E(NUC)= 778.2943527082, 13 ITERS + $VEC + 1 1 3.53508527E-06-1.35445126E-04 3.44102580E-04 3.03129572E-04-6.36906306E-05 + 1 2-6.24488859E-03 9.00644370E-04-1.86494553E-03 7.49236242E-04-1.38340944E-05 + 1 3-1.14461109E-04 8.51018271E-05 4.56008115E-05-8.67117700E-06 1.94551194E-03 + 1 4-1.92668392E-03-6.67570788E-04 2.39778529E-05-4.11956039E-05-3.34617608E-04 + 1 5 1.72816854E-05-5.25120875E-05 2.15234483E-05 3.49224507E-03-1.89555093E-03 + 1 6-5.23313122E-04-4.17128995E-05 4.73243695E-06 5.18981657E-05-8.76932858E-05 + 1 7 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0.9459078728 -0.0923653201 + CARBON 6.0 0.6909685311 -0.2245363599 0.1603046830 + CARBON 6.0 0.0578673328 0.9353597393 -0.3316179652 + OXYGEN 8.0 0.6312033152 -2.4974547520 0.9447497736 + OXYGEN 8.0 -1.9255183439 1.1443889185 1.6369287433 + OXYGEN 8.0 -1.3251143276 -1.5591975375 0.2661950197 + CARBON 6.0 0.0347914690 -1.5063190523 0.4980802088 + CARBON 6.0 -2.2567691427 1.0375410840 0.4623865960 + OXYGEN 8.0 -1.3253967451 1.0046611123 -0.5922939502 + HYDROGEN 1.0 -1.6528642041 -2.4473059802 0.5278993563 + HYDROGEN 1.0 2.5680657907 -1.0851004362 0.7134031627 + HYDROGEN 1.0 0.2735823656 2.9379068540 -1.0409275893 + HYDROGEN 1.0 3.9096117149 0.9435028356 0.1572584281 + HYDROGEN 1.0 2.7552544592 2.9669305600 -0.7447086798 + HYDROGEN 1.0 -3.7464334787 0.0114036105 -0.6526216142 + HYDROGEN 1.0 -4.3679429828 0.9758171918 0.7227964068 + HYDROGEN 1.0 -3.8328293883 1.7710248745 -0.7870139453 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:06:47 2014 + C9H8O4 +E(R-B3LYP)= 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6.9922539467E-05 1.0147813578E-04 + $END +-------------------- DATA FROM NSERCH= 22 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0908755673 -0.1906245961 0.3298935517 + CARBON 6.0 0.8011326414 2.0731608106 -0.6570307663 + CARBON 6.0 2.8349351942 0.9426179700 0.0132771202 + CARBON 6.0 2.1869519863 2.0788714217 -0.4898557621 + CARBON 6.0 -3.6444047423 0.9470775827 -0.0924486602 + CARBON 6.0 0.6908755629 -0.2237415463 0.1601937959 + CARBON 6.0 0.0581036291 0.9360449768 -0.3315962649 + OXYGEN 8.0 0.6296263996 -2.4951056568 0.9493517836 + OXYGEN 8.0 -1.9253773078 1.1381304025 1.6377002213 + OXYGEN 8.0 -1.3251125013 -1.5589527885 0.2627097625 + CARBON 6.0 0.0341245433 -1.5048476175 0.4994096161 + CARBON 6.0 -2.2567640929 1.0354068757 0.4629552023 + OXYGEN 8.0 -1.3251918174 1.0066014732 -0.5919997044 + HYDROGEN 1.0 -1.6533548298 -2.4464187377 0.5260534578 + HYDROGEN 1.0 2.5672237587 -1.0855904100 0.7129099395 + HYDROGEN 1.0 0.2736783737 2.9384332081 -1.0407286238 + HYDROGEN 1.0 3.9102446253 0.9430846512 0.1543025859 + HYDROGEN 1.0 2.7567832040 2.9660054529 -0.7464760150 + HYDROGEN 1.0 -3.7475898205 0.0143391244 -0.6554464708 + HYDROGEN 1.0 -4.3683726588 0.9761022005 0.7222600059 + HYDROGEN 1.0 -3.8309359319 1.7742393531 -0.7851814843 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:09:00 2014 + C9H8O4 +E(R-B3LYP)= -648.1464839931, E(NUC)= 778.2883459462, 13 ITERS + $VEC + 1 1 3.68576795E-06-1.33964497E-04 3.44031643E-04 3.01458076E-04-6.54083494E-05 + 1 2-6.24430964E-03 9.01659403E-04-1.86127655E-03 7.46626047E-04-1.38294025E-05 + 1 3-1.14523467E-04 8.50935707E-05 4.55557615E-05-9.13047840E-06 1.94228851E-03 + 1 4-1.92585505E-03-6.63691298E-04 3.32680252E-05-4.11532834E-05-3.34482157E-04 + 1 5 1.75878281E-05-5.21519483E-05 2.21359342E-05 3.48846462E-03-1.89701247E-03 + 1 6-5.23209137E-04-3.87316135E-05 4.76313336E-06 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-3.6444460003 0.9504976299 -0.0916101900 + CARBON 6.0 0.6906813978 -0.2228884036 0.1597282983 + CARBON 6.0 0.0583428369 0.9368882064 -0.3318082216 + OXYGEN 8.0 0.6270358166 -2.4906401364 0.9592816031 + OXYGEN 8.0 -1.9247324889 1.1290761715 1.6394039971 + OXYGEN 8.0 -1.3239905541 -1.5608898314 0.2533589132 + CARBON 6.0 0.0332572819 -1.5031014859 0.5012831670 + CARBON 6.0 -2.2565599384 1.0326343685 0.4642138253 + OXYGEN 8.0 -1.3252083203 1.0092799102 -0.5912834810 + HYDROGEN 1.0 -1.6530702477 -2.4471276767 0.5199032223 + HYDROGEN 1.0 2.5667699939 -1.0856327787 0.7122522575 + HYDROGEN 1.0 0.2738431745 2.9393678340 -1.0404542735 + HYDROGEN 1.0 3.9108906307 0.9423879103 0.1498432639 + HYDROGEN 1.0 2.7585602218 2.9648258231 -0.7491614908 + HYDROGEN 1.0 -3.7508658503 0.0202110800 -0.6581004548 + HYDROGEN 1.0 -4.3686735779 0.9796685495 0.7228228355 + HYDROGEN 1.0 -3.8274511813 1.7804882204 -0.7819307763 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:11:13 2014 + C9H8O4 +E(R-B3LYP)= 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5.5881334691E-05 + $END +-------------------- DATA FROM NSERCH= 24 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904120784 -0.1900686505 0.3279646618 + CARBON 6.0 0.8030693368 2.0752594857 -0.6595089166 + CARBON 6.0 2.8360753868 0.9405358049 0.0064744406 + CARBON 6.0 2.1890661482 2.0780814590 -0.4960323724 + CARBON 6.0 -3.6441343225 0.9551555082 -0.0899448179 + CARBON 6.0 0.6901701430 -0.2212102020 0.1589585447 + CARBON 6.0 0.0588774093 0.9390864547 -0.3323964920 + OXYGEN 8.0 0.6215835972 -2.4824324020 0.9765389120 + OXYGEN 8.0 -1.9231189763 1.1115076888 1.6419089930 + OXYGEN 8.0 -1.3224293375 -1.5629100626 0.2382169741 + CARBON 6.0 0.0311893477 -1.4996926500 0.5042993028 + CARBON 6.0 -2.2556503116 1.0273119467 0.4659759037 + OXYGEN 8.0 -1.3250524044 1.0144241395 -0.5901359783 + HYDROGEN 1.0 -1.6536518606 -2.4466978362 0.5100086069 + HYDROGEN 1.0 2.5663461649 -1.0851517009 0.7111066660 + HYDROGEN 1.0 0.2757282393 2.9417642217 -1.0405005570 + HYDROGEN 1.0 3.9119633107 0.9397257708 0.1429768814 + HYDROGEN 1.0 2.7615528070 2.9630509267 -0.7541958599 + HYDROGEN 1.0 -3.7552460936 0.0294021632 -0.6630102994 + HYDROGEN 1.0 -4.3681394583 0.9828950783 0.7246705334 + HYDROGEN 1.0 -3.8225057800 1.7903059579 -0.7752469247 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:13:27 2014 + C9H8O4 +E(R-B3LYP)= -648.1464976392, E(NUC)= 778.4268516176, 13 ITERS + $VEC + 1 1 3.71994963E-06-1.32361932E-04 3.42579467E-04 2.97081188E-04-7.04852934E-05 + 1 2-6.21133480E-03 8.96336579E-04-1.84807279E-03 7.36940706E-04-1.37534066E-05 + 1 3-1.14082552E-04 8.42753734E-05 4.51420919E-05-1.05528957E-05 1.93164871E-03 + 1 4-1.90802116E-03-6.46990774E-04 6.00272782E-05-4.09894531E-05-3.33487195E-04 + 1 5 1.80632173E-05-5.09959957E-05 2.37362655E-05 3.46581276E-03-1.89291708E-03 + 1 6-5.17254510E-04-3.17678038E-05 4.81539356E-06 5.21862356E-05-8.72521828E-05 + 1 7 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4.5007676929E-05 -2.0258897636E-04 +HYDROGEN 1. 1.4857862843E-05 -4.1471367624E-05 -2.3046466037E-05 +HYDROGEN 1. -1.1861212568E-04 -8.2408110256E-05 -7.2840261314E-05 +HYDROGEN 1. -1.4942217156E-04 -8.2824265537E-05 1.7469863633E-05 +HYDROGEN 1. 5.1281726747E-06 2.3684755331E-04 -2.6298140542E-05 +HYDROGEN 1. 1.8030079000E-04 -1.1620356010E-04 -2.0538330477E-06 +HYDROGEN 1. 7.2663205625E-06 6.3810541962E-05 -1.0640109307E-04 +HYDROGEN 1. -2.5024960184E-05 1.8193063335E-05 -3.3709525352E-05 +HYDROGEN 1. 1.0562115683E-05 4.2416377642E-05 1.5558834793E-05 + $END +-------------------- DATA FROM NSERCH= 25 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0896115632 -0.1896682990 0.3266323568 + CARBON 6.0 0.8042772136 2.0763691398 -0.6613251044 + CARBON 6.0 2.8367688344 0.9396214714 0.0025417530 + CARBON 6.0 2.1908149869 2.0775138381 -0.4997398356 + CARBON 6.0 -3.6436769557 0.9593130887 -0.0877122719 + CARBON 6.0 0.6896520519 -0.2197404848 0.1580621575 + CARBON 6.0 0.0593339019 0.9413881444 -0.3332341175 + OXYGEN 8.0 0.6155306745 -2.4739647567 0.9942130650 + OXYGEN 8.0 -1.9212729900 1.0945336791 1.6444011729 + OXYGEN 8.0 -1.3204716887 -1.5651908899 0.2224724190 + CARBON 6.0 0.0290793396 -1.4965634344 0.5066106974 + CARBON 6.0 -2.2544593751 1.0225576599 0.4676832992 + OXYGEN 8.0 -1.3249318058 1.0193027661 -0.5888315345 + HYDROGEN 1.0 -1.6542531177 -2.4464516187 0.4992481046 + HYDROGEN 1.0 2.5661477984 -1.0842404679 0.7101867184 + HYDROGEN 1.0 0.2783274271 2.9442443651 -1.0410717323 + HYDROGEN 1.0 3.9128501428 0.9363781368 0.1374205251 + HYDROGEN 1.0 2.7637106529 2.9618328238 -0.7591979494 + HYDROGEN 1.0 -3.7590733995 0.0375554856 -0.6664329733 + HYDROGEN 1.0 -4.3668618239 0.9852948649 0.7276486877 + HYDROGEN 1.0 -3.8187159097 1.7990605263 -0.7682000668 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:15:40 2014 + C9H8O4 +E(R-B3LYP)= 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-4.1809749603E-06 + $END +-------------------- DATA FROM NSERCH= 26 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890048902 -0.1896071260 0.3253772802 + CARBON 6.0 0.8052024224 2.0770294896 -0.6622919898 + CARBON 6.0 2.8373297047 0.9390721383 0.0002724114 + CARBON 6.0 2.1922406659 2.0770983937 -0.5016574284 + CARBON 6.0 -3.6432000297 0.9602452684 -0.0862128498 + CARBON 6.0 0.6893506603 -0.2189227132 0.1572441065 + CARBON 6.0 0.0596106852 0.9430574427 -0.3338223106 + OXYGEN 8.0 0.6113258498 -2.4686395350 1.0049292729 + OXYGEN 8.0 -1.9201398494 1.0845600453 1.6457773898 + OXYGEN 8.0 -1.3194779853 -1.5658684142 0.2133694251 + CARBON 6.0 0.0276662635 -1.4946672243 0.5073924120 + CARBON 6.0 -2.2535879946 1.0199996504 0.4686200172 + OXYGEN 8.0 -1.3247526378 1.0224390591 -0.5879164108 + HYDROGEN 1.0 -1.6551543390 -2.4453311161 0.4933016270 + HYDROGEN 1.0 2.5658355223 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0.9590561408 -0.0855013412 + CARBON 6.0 0.6892618453 -0.2187119709 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373590 -0.3340838815 + OXYGEN 8.0 0.6092441405 -2.4663872572 1.0094171978 + OXYGEN 8.0 -1.9197555872 1.0815172399 1.6464278304 + OXYGEN 8.0 -1.3192223978 -1.5659267425 0.2096809452 + CARBON 6.0 0.0270797478 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231100 1.0195708212 0.4690695317 + OXYGEN 8.0 -1.3246067996 1.0238928367 -0.5874032737 + HYDROGEN 1.0 -1.6558137260 -2.4445436323 0.4912127564 + HYDROGEN 1.0 2.5653645093 -1.0841681190 0.7084475664 + HYDROGEN 1.0 0.2818609518 2.9468990216 -1.0411440647 + HYDROGEN 1.0 3.9137861133 0.9317908816 0.1340475784 + HYDROGEN 1.0 2.7647867014 2.9617503283 -0.7622439814 + HYDROGEN 1.0 -3.7589033206 0.0389276633 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569122 0.7309189000 + HYDROGEN 1.0 -3.8189347088 1.8009634530 -0.7629253700 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:20:07 2014 + C9H8O4 +E(R-B3LYP)= 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2.2040040856E-05 + $END +-------------------- DATA FROM NSERCH= 28 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888388671 -0.1902261359 0.3232686855 + CARBON 6.0 0.8062808885 2.0775624985 -0.6623013252 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795713 + CARBON 6.0 2.1935691315 2.0767997910 -0.5018953624 + CARBON 6.0 -3.6426262866 0.9569204432 -0.0852327527 + CARBON 6.0 0.6892138748 -0.2186446148 0.1558886402 + CARBON 6.0 0.0597715918 0.9443108514 -0.3341061213 + OXYGEN 8.0 0.6080910340 -2.4652367698 1.0115203078 + OXYGEN 8.0 -1.9197145304 1.0808965775 1.6467482967 + OXYGEN 8.0 -1.3193665412 -1.5656783103 0.2082229289 + CARBON 6.0 0.0267640402 -1.4937156273 0.5065051835 + CARBON 6.0 -2.2531522400 1.0198486700 0.4693441918 + OXYGEN 8.0 -1.3244519963 1.0249706106 -0.5870833616 + HYDROGEN 1.0 -1.6563207363 -2.4437884844 0.4908524014 + HYDROGEN 1.0 2.5647074098 -1.0849331453 0.7074615508 + HYDROGEN 1.0 0.2825329361 2.9474340676 -1.0405585499 + HYDROGEN 1.0 3.9140847014 0.9307895015 0.1337000065 + HYDROGEN 1.0 2.7650810833 2.9619289377 -0.7616455448 + HYDROGEN 1.0 -3.7569655225 0.0359155234 -0.6654705814 + HYDROGEN 1.0 -4.3647877162 0.9785824381 0.7312187187 + HYDROGEN 1.0 -3.8205292646 1.7979800754 -0.7631841154 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:22:20 2014 + C9H8O4 +E(R-B3LYP)= -648.1465120391, E(NUC)= 778.7209577787, 13 ITERS + $VEC + 1 1 3.39783065E-06-1.32535958E-04 3.40327460E-04 2.92040454E-04-7.44873214E-05 + 1 2-6.13655944E-03 8.70783479E-04-1.82858835E-03 7.13655717E-04-1.36889433E-05 + 1 3-1.14063215E-04 8.28213763E-05 4.51444589E-05-1.20796011E-05 1.91092917E-03 + 1 4-1.87608330E-03-6.26483360E-04 8.89950203E-05-4.07712666E-05-3.31784473E-04 + 1 5 1.79432648E-05-4.95782759E-05 2.50369708E-05 3.43315438E-03-1.87610917E-03 + 1 6-5.06210496E-04-2.57550710E-05 4.78836757E-06 5.17875883E-05-8.61392839E-05 + 1 7 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0.9547324484 -0.0851524616 + CARBON 6.0 0.6891895894 -0.2186075542 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969083 -0.3339745365 + OXYGEN 8.0 0.6073111152 -2.4645417556 1.0127159894 + OXYGEN 8.0 -1.9197757564 1.0812230903 1.6469772335 + OXYGEN 8.0 -1.3195913347 -1.5655212630 0.2074130298 + CARBON 6.0 0.0265280814 -1.4934945352 0.5061264792 + CARBON 6.0 -2.2531968260 1.0202687662 0.4695839345 + OXYGEN 8.0 -1.3243054862 1.0258045815 -0.5868741049 + HYDROGEN 1.0 -1.6566923849 -2.4433652372 0.4908201623 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186759 + HYDROGEN 1.0 0.2827642142 2.9478146969 -1.0397597845 + HYDROGEN 1.0 3.9143544414 0.9303843409 0.1331693258 + HYDROGEN 1.0 2.7656621557 2.9619425156 -0.7606627577 + HYDROGEN 1.0 -3.7550546373 0.0326546059 -0.6640344678 + HYDROGEN 1.0 -4.3648348561 0.9759497823 0.7311284014 + HYDROGEN 1.0 -3.8218066647 1.7946355038 -0.7641238557 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:24:33 2014 + C9H8O4 +E(R-B3LYP)= 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5.2597649480E-05 + $END +-------------------- DATA FROM NSERCH= 30 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891603179 -0.1911188268 0.3214233057 + CARBON 6.0 0.8070317517 2.0781898229 -0.6615944054 + CARBON 6.0 2.8383678428 0.9375132133 -0.0014484492 + CARBON 6.0 2.1940733197 2.0767804749 -0.5014238400 + CARBON 6.0 -3.6423396511 0.9532207264 -0.0851444868 + CARBON 6.0 0.6891445434 -0.2185236947 0.1550010033 + CARBON 6.0 0.0600091560 0.9448163595 -0.3337909437 + OXYGEN 8.0 0.6068177389 -2.4640474171 1.0134966445 + OXYGEN 8.0 -1.9198211143 1.0813937404 1.6471168323 + OXYGEN 8.0 -1.3197503961 -1.5654379760 0.2067977755 + CARBON 6.0 0.0262991771 -1.4932396937 0.5061291473 + CARBON 6.0 -2.2532412066 1.0204357325 0.4697548896 + OXYGEN 8.0 -1.3241989174 1.0264485676 -0.5867434612 + HYDROGEN 1.0 -1.6568756453 -2.4431671256 0.4905166720 + HYDROGEN 1.0 2.5639767926 -1.0863718079 0.7056392076 + HYDROGEN 1.0 0.2828486027 2.9481074146 -1.0391542758 + HYDROGEN 1.0 3.9145416087 0.9302577585 0.1325214476 + HYDROGEN 1.0 2.7663875867 2.9617504177 -0.7599550940 + HYDROGEN 1.0 -3.7538536327 0.0303650810 -0.6630027862 + HYDROGEN 1.0 -4.3649559383 0.9745260427 0.7309362748 + HYDROGEN 1.0 -3.8223606695 1.7922146893 -0.7650514847 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:26:46 2014 + C9H8O4 +E(R-B3LYP)= -648.1465135775, E(NUC)= 778.7177527908, 13 ITERS + $VEC + 1 1 3.45558202E-06-1.31977507E-04 3.40445087E-04 2.91532186E-04-7.47434842E-05 + 1 2-6.13661062E-03 8.68566248E-04-1.83255761E-03 7.10913538E-04-1.36707850E-05 + 1 3-1.13966933E-04 8.27546987E-05 4.50948663E-05-1.21567982E-05 1.90824495E-03 + 1 4-1.87029745E-03-6.24632915E-04 9.10769471E-05-4.07559537E-05-3.31633838E-04 + 1 5 1.79316762E-05-4.95560814E-05 2.52014844E-05 3.43382607E-03-1.87710124E-03 + 1 6-5.08654740E-04-2.56875775E-05 4.80564909E-06 5.18190910E-05-8.60631952E-05 + 1 7 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0.9521885318 -0.0851051200 + CARBON 6.0 0.6890907496 -0.2184079949 0.1549014864 + CARBON 6.0 0.0601361593 0.9450227996 -0.3336210732 + OXYGEN 8.0 0.6063835545 -2.4636621136 1.0141139075 + OXYGEN 8.0 -1.9198146524 1.0813851518 1.6472451096 + OXYGEN 8.0 -1.3198200390 -1.5654252642 0.2061237029 + CARBON 6.0 0.0260553730 -1.4929662469 0.5063462728 + CARBON 6.0 -2.2532237108 1.0204122221 0.4698902046 + OXYGEN 8.0 -1.3241159768 1.0269310977 -0.5866287792 + HYDROGEN 1.0 -1.6569781655 -2.4431944422 0.4897331967 + HYDROGEN 1.0 2.5639724995 -1.0866485667 0.7051663424 + HYDROGEN 1.0 0.2829636970 2.9483275849 -1.0388775184 + HYDROGEN 1.0 3.9146606851 0.9301988383 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140474 -0.7596131198 + HYDROGEN 1.0 -3.7531956521 0.0287101882 -0.6620807158 + HYDROGEN 1.0 -4.3650104200 0.9740040390 0.7308287160 + HYDROGEN 1.0 -3.8224451029 1.7904083412 -0.7659125213 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:28:59 2014 + C9H8O4 +E(R-B3LYP)= 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4.9360267019E-05 + $END +-------------------- DATA FROM NSERCH= 32 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892188132 -0.1916415560 0.3204140222 + CARBON 6.0 0.8074566892 2.0786479068 -0.6613046993 + CARBON 6.0 2.8385345429 0.9369448775 -0.0019896414 + CARBON 6.0 2.1944211740 2.0767212302 -0.5015083348 + CARBON 6.0 -3.6421509390 0.9511998786 -0.0850325062 + CARBON 6.0 0.6890100810 -0.2182417572 0.1549476694 + CARBON 6.0 0.0602593632 0.9453032878 -0.3334429625 + OXYGEN 8.0 0.6059356655 -2.4632761478 1.0146906012 + OXYGEN 8.0 -1.9198067457 1.0812213815 1.6473777705 + OXYGEN 8.0 -1.3198582146 -1.5653658051 0.2053581387 + CARBON 6.0 0.0257613495 -1.4926267836 0.5066975907 + CARBON 6.0 -2.2531674499 1.0202569847 0.4700090185 + OXYGEN 8.0 -1.3240326572 1.0274484714 -0.5864779134 + HYDROGEN 1.0 -1.6570178433 -2.4432824691 0.4884664604 + HYDROGEN 1.0 2.5640212940 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0.9502002409 -0.0849277602 + CARBON 6.0 0.6889254386 -0.2180517075 0.1551091102 + CARBON 6.0 0.0603548367 0.9456275692 -0.3332822215 + OXYGEN 8.0 0.6054722683 -2.4629661012 1.0151143406 + OXYGEN 8.0 -1.9198150683 1.0810737413 1.6475151702 + OXYGEN 8.0 -1.3198890586 -1.5652429565 0.2046335929 + CARBON 6.0 0.0254598482 -1.4922785674 0.5070544613 + CARBON 6.0 -2.2530828689 1.0200313003 0.4701084121 + OXYGEN 8.0 -1.3239455049 1.0279474098 -0.5862953055 + HYDROGEN 1.0 -1.6570319463 -2.4434408121 0.4868987994 + HYDROGEN 1.0 2.5640410118 -1.0868153740 0.7047246138 + HYDROGEN 1.0 0.2837078877 2.9487137791 -1.0391141453 + HYDROGEN 1.0 3.9148539690 0.9295842344 0.1313596500 + HYDROGEN 1.0 2.7680707417 2.9610407631 -0.7597074811 + HYDROGEN 1.0 -3.7525406911 0.0250946040 -0.6593982585 + HYDROGEN 1.0 -4.3649440045 0.9742958497 0.7308001358 + HYDROGEN 1.0 -3.8220675390 1.7863633594 -0.7682795289 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:33:24 2014 + C9H8O4 +E(R-B3LYP)= 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3.4379174155E-05 + $END +-------------------- DATA FROM NSERCH= 34 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890693472 -0.1919125015 0.3198350859 + CARBON 6.0 0.8078569577 2.0788592683 -0.6612965225 + CARBON 6.0 2.8387430988 0.9366324551 -0.0023695394 + CARBON 6.0 2.1949718863 2.0764966753 -0.5018009698 + CARBON 6.0 -3.6419479728 0.9493668591 -0.0848472113 + CARBON 6.0 0.6888568313 -0.2178862098 0.1553037629 + CARBON 6.0 0.0603914326 0.9459183640 -0.3331763310 + OXYGEN 8.0 0.6051539352 -2.4627978373 1.0152553037 + OXYGEN 8.0 -1.9198746314 1.0809894517 1.6476111129 + OXYGEN 8.0 -1.3199387821 -1.5650376288 0.2042357882 + CARBON 6.0 0.0252471422 -1.4920158876 0.5072677526 + CARBON 6.0 -2.2530271494 1.0197997929 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607779 -0.5861314495 + HYDROGEN 1.0 -1.6569983306 -2.4435431906 0.4855949756 + HYDROGEN 1.0 2.5639432149 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0.9487549252 -0.0848015326 + CARBON 6.0 0.6888173974 -0.2177633325 0.1554524798 + CARBON 6.0 0.0603854838 0.9461291557 -0.3331387353 + OXYGEN 8.0 0.6049540114 -2.4627508851 1.0151865132 + OXYGEN 8.0 -1.9199491893 1.0809515949 1.6476660274 + OXYGEN 8.0 -1.3200229407 -1.5647987931 0.2041732923 + CARBON 6.0 0.0251391840 -1.4918657879 0.5072818897 + CARBON 6.0 -2.2530044753 1.0195870077 0.4701862845 + OXYGEN 8.0 -1.3238212677 1.0286678699 -0.5860228295 + HYDROGEN 1.0 -1.6569788537 -2.4435833024 0.4848015215 + HYDROGEN 1.0 2.5637426135 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636908 2.9488490965 -1.0398661425 + HYDROGEN 1.0 3.9150172441 0.9285641591 0.1315432773 + HYDROGEN 1.0 2.7681346075 2.9609860914 -0.7603225472 + HYDROGEN 1.0 -3.7528644244 0.0215790267 -0.6558861788 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672580 + HYDROGEN 1.0 -3.8213474940 1.7824220978 -0.7712988251 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:37:46 2014 + C9H8O4 +E(R-B3LYP)= 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2.0046590330E-05 2.3455079625E-05 + $END +-------------------- DATA FROM NSERCH= 36 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889497894 -0.1918667646 0.3198608480 + CARBON 6.0 0.8081631980 2.0788778322 -0.6613366798 + CARBON 6.0 2.8389625308 0.9365396918 -0.0024665746 + CARBON 6.0 2.1954247925 2.0762844646 -0.5019489105 + CARBON 6.0 -3.6418402273 0.9483005695 -0.0847903170 + CARBON 6.0 0.6887871991 -0.2176572573 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904832 -0.3331596641 + OXYGEN 8.0 0.6048331313 -2.4627281871 1.0150429137 + OXYGEN 8.0 -1.9200182384 1.0808062679 1.6476912358 + OXYGEN 8.0 -1.3201558759 -1.5645181731 0.2043549602 + CARBON 6.0 0.0251002600 -1.4917840317 0.5071261192 + CARBON 6.0 -2.2530126898 1.0193569385 0.4701980605 + OXYGEN 8.0 -1.3237773795 1.0289727276 -0.5859729089 + HYDROGEN 1.0 -1.6569770866 -2.4435146088 0.4844690755 + HYDROGEN 1.0 2.5634511822 -1.0869080241 0.7049596122 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631487 + HYDROGEN 1.0 3.9151054625 0.9281230649 0.1316597803 + HYDROGEN 1.0 2.7680288879 2.9610339323 -0.7605874398 + HYDROGEN 1.0 -3.7534175423 0.0198335424 -0.6536993382 + HYDROGEN 1.0 -4.3648829722 0.9779350681 0.7306550118 + HYDROGEN 1.0 -3.8207595764 1.7804754659 -0.7731995047 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:39:57 2014 + C9H8O4 +E(R-B3LYP)= -648.1465159384, E(NUC)= 778.7652109375, 12 ITERS + $VEC + 1 1 3.38859227E-06-1.32052090E-04 3.40123291E-04 2.90150400E-04-7.59473833E-05 + 1 2-6.12262484E-03 8.65838140E-04-1.82759931E-03 7.02633809E-04-1.36136666E-05 + 1 3-1.13615773E-04 8.25124404E-05 4.50634850E-05-1.23131321E-05 1.90116355E-03 + 1 4-1.86371764E-03-6.19939116E-04 9.32962849E-05-4.06638346E-05-3.30863582E-04 + 1 5 1.78645397E-05-4.93195313E-05 2.55847573E-05 3.42315995E-03-1.87190131E-03 + 1 6-5.05700966E-04-2.61884955E-05 4.77266389E-06 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0.9480102025 -0.0847814013 + CARBON 6.0 0.6887535653 -0.2175530975 0.1555076079 + CARBON 6.0 0.0603602918 0.9464071217 -0.3332464973 + OXYGEN 8.0 0.6047041074 -2.4626579586 1.0149704238 + OXYGEN 8.0 -1.9200083167 1.0804103532 1.6477018170 + OXYGEN 8.0 -1.3203340932 -1.5642439720 0.2046305102 + CARBON 6.0 0.0250867110 -1.4917411810 0.5068396045 + CARBON 6.0 -2.2530154615 1.0191079680 0.4702167616 + OXYGEN 8.0 -1.3237378542 1.0293081529 -0.5859968380 + HYDROGEN 1.0 -1.6570467636 -2.4433635489 0.4845240688 + HYDROGEN 1.0 2.5631413612 -1.0869933754 0.7050741624 + HYDROGEN 1.0 0.2852711384 2.9489056810 -1.0403534400 + HYDROGEN 1.0 3.9151928717 0.9278586726 0.1316363015 + HYDROGEN 1.0 2.7680533518 2.9610279429 -0.7607678749 + HYDROGEN 1.0 -3.7542396967 0.0179474560 -0.6509631388 + HYDROGEN 1.0 -4.3649340075 0.9803994718 0.7304990946 + HYDROGEN 1.0 -3.8199069717 1.7783660405 -0.7755394953 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:42:11 2014 + C9H8O4 +E(R-B3LYP)= 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1.8024104118E-05 + $END +-------------------- DATA FROM NSERCH= 38 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888721305 -0.1916479834 0.3203524198 + CARBON 6.0 0.8084402348 2.0790442679 -0.6613921706 + CARBON 6.0 2.8390758592 0.9363900551 -0.0025195293 + CARBON 6.0 2.1956507483 2.0762256134 -0.5020623306 + CARBON 6.0 -3.6417756640 0.9479454951 -0.0847441441 + CARBON 6.0 0.6887012625 -0.2174571295 0.1554099697 + CARBON 6.0 0.0603973765 0.9464739110 -0.3333801128 + OXYGEN 8.0 0.6045677442 -2.4624952747 1.0150765522 + OXYGEN 8.0 -1.9198754968 1.0797208990 1.6477041945 + OXYGEN 8.0 -1.3205006062 -1.5640638740 0.2047969950 + CARBON 6.0 0.0250559845 -1.4917065460 0.5065682225 + CARBON 6.0 -2.2529845539 1.0189224077 0.4702424187 + OXYGEN 8.0 -1.3237134254 1.0296367662 -0.5860893103 + HYDROGEN 1.0 -1.6571731941 -2.4431552788 0.4848248038 + HYDROGEN 1.0 2.5629438871 -1.0870351620 0.7051826957 + HYDROGEN 1.0 0.2853238134 2.9489699610 -1.0404029989 + HYDROGEN 1.0 3.9152405472 0.9278712563 0.1314334637 + HYDROGEN 1.0 2.7683398169 2.9608840159 -0.7608324145 + HYDROGEN 1.0 -3.7551040482 0.0163056707 -0.6482031290 + HYDROGEN 1.0 -4.3649693248 0.9830904067 0.7303836808 + HYDROGEN 1.0 -3.8189841078 1.7765065762 -0.7778227696 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:44:24 2014 + C9H8O4 +E(R-B3LYP)= -648.1465168843, E(NUC)= 778.7785258926, 13 ITERS + $VEC + 1 1 3.41351151E-06-1.31987934E-04 3.40391864E-04 2.90586891E-04-7.54097169E-05 + 1 2-6.12878216E-03 8.65564162E-04-1.83066295E-03 7.05113774E-04-1.36342290E-05 + 1 3-1.13722517E-04 8.25880031E-05 4.50247114E-05-1.22565769E-05 1.90423866E-03 + 1 4-1.86667705E-03-6.21019711E-04 9.21381196E-05-4.07137985E-05-3.31279394E-04 + 1 5 1.78915174E-05-4.94508207E-05 2.53978858E-05 3.42844095E-03-1.87473703E-03 + 1 6-5.06018046E-04-2.49942360E-05 4.78674369E-06 5.16349753E-05-8.58910460E-05 + 1 7 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0.9480315799 -0.0846540664 + CARBON 6.0 0.6886389051 -0.2173842073 0.1553227035 + CARBON 6.0 0.0604625793 0.9464985768 -0.3335120071 + OXYGEN 8.0 0.6044264571 -2.4623170232 1.0152790278 + OXYGEN 8.0 -1.9196514872 1.0789936920 1.6477083778 + OXYGEN 8.0 -1.3205938528 -1.5640306638 0.2047293825 + CARBON 6.0 0.0249816759 -1.4916585203 0.5064638973 + CARBON 6.0 -2.2529040365 1.0188936938 0.4702654305 + OXYGEN 8.0 -1.3237061591 1.0298550403 -0.5861961151 + HYDROGEN 1.0 -1.6573280567 -2.4430004618 0.4850786513 + HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250071 + HYDROGEN 1.0 0.2852413776 2.9490342968 -1.0403972183 + HYDROGEN 1.0 3.9152252380 0.9281007895 0.1312156668 + HYDROGEN 1.0 2.7687640014 2.9606551510 -0.7608476868 + HYDROGEN 1.0 -3.7556655228 0.0152566838 -0.6461506145 + HYDROGEN 1.0 -4.3649343862 0.9851391983 0.7304020835 + HYDROGEN 1.0 -3.8183317003 1.7752844948 -0.7794060695 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:46:38 2014 + C9H8O4 +E(R-B3LYP)= 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1.1352567009E-05 1.3799117342E-05 + $END +-------------------- DATA FROM NSERCH= 40 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322440 + CARBON 6.0 0.8085347112 2.0792053235 -0.6616722681 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580201 + CARBON 6.0 2.1956150498 2.0762747347 -0.5022832466 + CARBON 6.0 -3.6417220400 0.9481294140 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209982 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227372 -0.3336173994 + OXYGEN 8.0 0.6043211273 -2.4621882505 1.0154184339 + OXYGEN 8.0 -1.9194346075 1.0783665087 1.6477195697 + OXYGEN 8.0 -1.3206255594 -1.5640553574 0.2045368261 + CARBON 6.0 0.0248774617 -1.4915809000 0.5065299891 + CARBON 6.0 -2.2528081940 1.0189948042 0.4702758737 + OXYGEN 8.0 -1.3237103674 1.0299894969 -0.5862683758 + HYDROGEN 1.0 -1.6574607071 -2.4428812002 0.4851919851 + HYDROGEN 1.0 2.5629826418 -1.0868229390 0.7055410476 + HYDROGEN 1.0 0.2851764003 2.9490777384 -1.0404519674 + HYDROGEN 1.0 3.9151733736 0.9283177676 0.1311360184 + HYDROGEN 1.0 2.7691373037 2.9604225931 -0.7609411409 + HYDROGEN 1.0 -3.7558831521 0.0146526911 -0.6448400956 + HYDROGEN 1.0 -4.3648541082 0.9863859977 0.7305131084 + HYDROGEN 1.0 -3.8180206658 1.7745419674 -0.7803337042 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:48:51 2014 + C9H8O4 +E(R-B3LYP)= -648.1465174255, E(NUC)= 778.7915574335, 13 ITERS + $VEC + 1 1 3.44487624E-06-1.31814410E-04 3.40388893E-04 2.90747487E-04-7.53028248E-05 + 1 2-6.13200075E-03 8.66088054E-04-1.83279841E-03 7.07918980E-04-1.36377805E-05 + 1 3-1.13682061E-04 8.25927081E-05 4.49158438E-05-1.22383209E-05 1.90646272E-03 + 1 4-1.86697532E-03-6.20863083E-04 9.22297171E-05-4.07285330E-05-3.31427032E-04 + 1 5 1.79754570E-05-4.94817040E-05 2.53657583E-05 3.43038340E-03-1.87695422E-03 + 1 6-5.07089350E-04-2.42672844E-05 4.81041401E-06 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-0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:51:03 2014 + C9H8O4 +E(R-B3LYP)= -648.1465175955, E(NUC)= 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5.1477068441E-06 6.2644669614E-06 + $END +----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- +----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 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b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.inp new file mode 100644 index 0000000..2c4978c --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.inp @@ -0,0 +1,36 @@ + $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + $basis gbasis=n31 ngauss=6 + $end + $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + $contrl dfttyp=b3lyp $end + $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 + RUNTYP=optimize nzvar=240 $END + $statpt nstep=500 $end + $GUESS GUESS=HUCKEL $END + $zmat auto=.t. dlc=.t. + $end + $DATA + C9H8O4 +C1 +CARBON 6.0 2.056390000 -0.165430000 0.397270000 +CARBON 6.0 0.688900000 2.028540000 -0.648160000 +CARBON 6.0 2.740710000 1.023270000 0.125330000 +CARBON 6.0 2.057340000 2.117820000 -0.400160000 +CARBON 6.0 -3.593960000 1.032090000 0.045890000 +CARBON 6.0 0.677380000 -0.275070000 0.150970000 +CARBON 6.0 0.002740000 0.842340000 -0.358870000 +OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 +OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 +OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 +CARBON 6.0 0.052780000 -1.588810000 0.449580000 +CARBON 6.0 -2.151990000 1.128410000 0.445130000 +OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 +HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 +HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 +HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 +HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 +HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 +HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 +HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 +HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + $END diff --git a/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out new file mode 100644 index 0000000..c6b055d --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out @@ -0,0 +1,25846 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host wn455 +under operating system Linux at Sun Jan 5 14:18:58 CET 2014 +PBS has assigned the following compute nodes to this run: +wn455 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem Size Used Avail Use% Mounted on +192.168.16.11@o2ib:/scratch + 485T 78T 403T 17% /lustre +GAMESS temporary binary files will be written to /lustre/scratch/tmp/pbs.5854273.nova +GAMESS supplementary output files will be written to /home/langner/qmspeedtest/kml-gamess-us/b3lyp +Copying input file aspirin.inp to your run's scratch directory... +cp aspirin.inp /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F05 +unset echo +MPI kickoff will run GAMESS on 1 cores. +The binary to be executed is /usr/local/gamess/2013.05.01-R1/gamess.00.x +mpiexec -np 2 /usr/local/gamess/2013.05.01-R1/gamess.00.x + ****************************************************** + * GAMESS VERSION = 1 MAY 2013 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, + ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, + NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, + SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, + JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, + TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: + ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + + EXECUTION OF GAMESS BEGUN Sun Jan 5 14:18:59 2014 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + INPUT CARD> $basis gbasis=n31 ngauss=6 + INPUT CARD> $end + INPUT CARD> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + INPUT CARD> $contrl dfttyp=b3lyp $end + INPUT CARD> $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 + INPUT CARD> RUNTYP=optimize nzvar=240 $END + INPUT CARD> $statpt nstep=500 $end + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $zmat auto=.t. dlc=.t. + INPUT CARD> $end + INPUT CARD> $DATA + INPUT CARD> C9H8O4 + INPUT CARD>C1 + INPUT CARD>CARBON 6.0 2.056390000 -0.165430000 0.397270000 + INPUT CARD>CARBON 6.0 0.688900000 2.028540000 -0.648160000 + INPUT CARD>CARBON 6.0 2.740710000 1.023270000 0.125330000 + INPUT CARD>CARBON 6.0 2.057340000 2.117820000 -0.400160000 + INPUT CARD>CARBON 6.0 -3.593960000 1.032090000 0.045890000 + INPUT CARD>CARBON 6.0 0.677380000 -0.275070000 0.150970000 + INPUT CARD>CARBON 6.0 0.002740000 0.842340000 -0.358870000 + INPUT CARD>OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + INPUT CARD>OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + INPUT CARD>OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + INPUT CARD>CARBON 6.0 0.052780000 -1.588810000 0.449580000 + INPUT CARD>CARBON 6.0 -2.151990000 1.128410000 0.445130000 + INPUT CARD>OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + INPUT CARD>HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + INPUT CARD>HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + INPUT CARD>HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + INPUT CARD>HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + INPUT CARD>HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + INPUT CARD>HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + INPUT CARD>HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + INPUT CARD>HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + INPUT CARD> $END + 90000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + C9H8O4 + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CARBON 6.0 3.8860136239 -0.3126173701 0.7507314431 + CARBON 6.0 1.3018322329 3.8333847551 -1.2248447962 + CARBON 6.0 5.1791909118 1.9336999115 0.2368393580 + CARBON 6.0 3.8878088636 4.0020994913 -0.7561927512 + CARBON 6.0 -6.7915996108 1.9503672947 0.0867195256 + CARBON 6.0 1.2800625896 -0.5198069274 0.2852919324 + CARBON 6.0 0.0051778492 1.5917917885 -0.6781659652 + OXYGEN 8.0 1.1960642694 -4.8098439675 1.7642481821 + OXYGEN 8.0 -3.3344592999 2.7070702719 2.9587628762 + OXYGEN 8.0 -2.3601543751 -3.1825064332 0.2451919469 + CARBON 6.0 0.0997397376 -3.0024155466 0.8495830096 + CARBON 6.0 -4.0666714283 2.1323857018 0.8411737289 + OXYGEN 8.0 -2.5731831857 1.5652978301 -1.2439121314 + HYDROGEN 1.0 -2.7902182154 -4.9153851639 0.7413772995 + HYDROGEN 1.0 4.9312021704 -1.9118924736 1.5171476120 + HYDROGEN 1.0 0.2968381582 5.4474375158 -1.9997647320 + HYDROGEN 1.0 7.1956419243 2.0621823814 0.6115909187 + HYDROGEN 1.0 4.8952217876 5.7462976807 -1.1603862428 + HYDROGEN 1.0 -7.2119502595 0.0387204855 -0.5723413099 + HYDROGEN 1.0 -7.9837143529 2.3544285054 1.7279654432 + HYDROGEN 1.0 -7.2054496021 3.3368025601 -1.3857738613 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886300 * 1.3983036 * 2.4184967 * 5.7865341 + 2 CARB 2.7886300 * 0.0000000 2.4122145 * 1.3935935 * 4.4516859 + 3 CARB 1.3983036 * 2.4122145 * 0.0000000 1.3932602 * 6.3351742 + 4 CARB 2.4184967 * 1.3935935 * 1.3932602 * 0.0000000 5.7719115 + 5 CARB 5.7865341 4.4516859 6.3351742 5.7719115 0.0000000 + 6 CARB 1.4051168 * 2.4383110 * 2.4379653 * 2.8167280 * 4.4681153 + 7 CARB 2.4093207 * 1.4005623 * 2.7863354 * 2.4186639 * 3.6243740 + 8 OXYG 2.8244431 * 4.8399115 4.2226110 5.0549159 5.6082137 + 9 OXYG 4.3032603 3.3579354 4.7475549 4.3521138 2.4118557 * + 10 OXYG 3.6473500 4.2595936 4.8215385 5.0662574 3.5894141 + 11 CARB 2.4582921 * 3.8333931 3.7620563 4.2987702 4.5089683 + 12 CARB 4.4030415 3.1742988 4.9042675 4.4058945 1.4993157 * + 13 OXYG 3.7127881 2.3760192 * 4.1810913 3.6632022 2.3495646 * + 14 HYDR 4.2911554 5.2158702 5.5670857 5.9484865 4.2194441 + 15 HYDR 1.0893206 * 3.8777919 2.1488290 * 3.3979627 6.5751685 + 16 HYDR 3.8751402 1.0865132 * 3.3960697 2.1515168 * 4.3259671 + 17 HYDR 2.1568549 * 3.3985643 1.0874588 * 2.1544644 * 7.4071758 + 18 HYDR 3.4041082 2.1544624 * 2.1540036 * 1.0871316 * 6.5358458 + 19 HYDR 5.9172988 4.9446151 6.6471509 6.2377143 1.0929079 * + 20 HYDR 6.4585333 5.2152230 7.0135961 6.4771582 1.0945263 * + 21 HYDR 6.2814806 4.5103269 6.6512526 5.8902771 1.0924289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4051168 * 2.4093207 * 2.8244431 * 4.3032603 3.6473500 + 2 CARB 2.4383110 * 1.4005623 * 4.8399115 3.3579354 4.2595936 + 3 CARB 2.4379653 * 2.7863354 * 4.2226110 4.7475549 4.8215385 + 4 CARB 2.8167280 * 2.4186639 * 5.0549159 4.3521138 5.0662574 + 5 CARB 4.4681153 3.6243740 5.6082137 2.4118557 * 3.5894141 + 6 CARB 0.0000000 1.4013140 * 2.4017178 * 3.2985191 2.3867452 * + 7 CARB 1.4013140 * 0.0000000 3.6801429 2.6787177 * 2.8615384 * + 8 OXYG 2.4017178 * 3.6801429 0.0000000 4.6872234 2.2201777 * + 9 OXYG 3.2985191 2.6787177 * 4.6872234 0.0000000 3.4700413 + 10 OXYG 2.3867452 * 2.8615384 * 2.2201777 * 3.4700413 0.0000000 + 11 CARB 1.4849936 * 2.5625350 * 1.2188708 * 3.6982104 1.3438185 * + 12 CARB 3.1720058 2.3175663 * 4.6357560 1.2240570 * 2.9707293 * + 13 OXYG 2.4556122 * 1.3969394 * 4.2300659 2.3395179 * 2.6355183 * + 14 HYDR 3.1793076 3.8222826 2.1785047 * 4.2106958 0.9806246 * + 15 HYDR 2.1680897 * 3.4032689 2.5051073 * 5.0683533 3.9739841 + 16 HYDR 3.4211307 2.1623670 * 5.8013908 3.5609709 4.9237767 + 17 HYDR 3.4199436 3.8737623 4.8657926 5.7192318 5.7715326 + 18 HYDR 3.9038589 3.4050813 6.1181079 5.1287062 6.1334286 + 19 HYDR 4.5262993 3.9069686 5.2828466 3.1137809 3.1120206 + 20 HYDR 5.1891786 4.4335290 6.1620516 2.5518632 * 4.2492865 + 21 HYDR 5.0109988 3.9436638 6.4132249 3.0972075 4.3841409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4582921 * 4.4030415 3.7127881 4.2911554 1.0893206 * + 2 CARB 3.8333931 3.1742988 2.3760192 * 5.2158702 3.8777919 + 3 CARB 3.7620563 4.9042675 4.1810913 5.5670857 2.1488290 * + 4 CARB 4.2987702 4.4058945 3.6632022 5.9484865 3.3979627 + 5 CARB 4.5089683 1.4993157 * 2.3495646 * 4.2194441 6.5751685 + 6 CARB 1.4849936 * 3.1720058 2.4556122 * 3.1793076 2.1680897 * + 7 CARB 2.5625350 * 2.3175663 * 1.3969394 * 3.8222826 3.4032689 + 8 OXYG 1.2188708 * 4.6357560 4.2300659 2.1785047 * 2.5051073 * + 9 OXYG 3.6982104 1.2240570 * 2.3395179 * 4.2106958 5.0683533 + 10 OXYG 1.3438185 * 2.9707293 * 2.6355183 * 0.9806246 * 3.9739841 + 11 CARB 0.0000000 3.4991878 3.0117227 1.8348811 * 2.6447172 * + 12 CARB 3.4991878 0.0000000 1.3900026 * 3.7905630 5.2325665 + 13 OXYG 3.0117227 1.3900026 * 0.0000000 3.5885760 4.6141738 + 14 HYDR 1.8348811 * 3.7905630 3.5885760 0.0000000 4.4034136 + 15 HYDR 2.6447172 * 5.2325665 4.6141738 4.4034136 0.0000000 + 16 HYDR 4.7200014 3.2663877 2.5859038 * 5.9029211 4.9642845 + 17 HYDR 4.6150391 5.9611139 5.2684301 6.4468623 2.4674072 * + 18 HYDR 5.3855741 5.2220473 4.5294855 7.0273897 4.2931364 + 19 HYDR 4.2575323 2.1347720 * 2.6085597 * 3.5820545 6.6015155 + 20 HYDR 5.1526096 2.1285117 * 3.2931934 4.7565926 7.1983864 + 21 HYDR 5.2532217 2.1339589 * 2.6255003 * 5.0789340 7.1639356 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8751402 2.1568549 * 3.4041082 5.9172988 6.4585333 + 2 CARB 1.0865132 * 3.3985643 2.1544624 * 4.9446151 5.2152230 + 3 CARB 3.3960697 1.0874588 * 2.1540036 * 6.6471509 7.0135961 + 4 CARB 2.1515168 * 2.1544644 * 1.0871316 * 6.2377143 6.4771582 + 5 CARB 4.3259671 7.4071758 6.5358458 1.0929079 * 1.0945263 * + 6 CARB 3.4211307 3.4199436 3.9038589 4.5262993 5.1891786 + 7 CARB 2.1623670 * 3.8737623 3.4050813 3.9069686 4.4335290 + 8 OXYG 5.8013908 4.8657926 6.1181079 5.2828466 6.1620516 + 9 OXYG 3.5609709 5.7192318 5.1287062 3.1137809 2.5518632 * + 10 OXYG 4.9237767 5.7715326 6.1334286 3.1120206 4.2492865 + 11 CARB 4.7200014 4.6150391 5.3855741 4.2575323 5.1526096 + 12 CARB 3.2663877 5.9611139 5.2220473 2.1347720 * 2.1285117 * + 13 OXYG 2.5859038 * 5.2684301 4.5294855 2.6085597 * 3.2931934 + 14 HYDR 5.9029211 6.4468623 7.0273897 3.5820545 4.7565926 + 15 HYDR 4.9642845 2.4674072 * 4.2931364 6.6015155 7.1983864 + 16 HYDR 0.0000000 4.2949058 2.4786182 * 4.9549096 5.0765236 + 17 HYDR 4.2949058 0.0000000 2.4823175 * 7.7244438 8.0557492 + 18 HYDR 2.4786182 * 2.4823175 * 0.0000000 7.0899058 7.2114715 + 19 HYDR 4.9549096 7.7244438 7.0899058 0.0000000 1.7748777 * + 20 HYDR 5.0765236 8.0557492 7.2114715 1.7748777 * 0.0000000 + 21 HYDR 4.1369372 7.7231885 6.5301998 1.7975724 * 1.7761862 * + + 21 HYDR + + 1 CARB 6.2814806 + 2 CARB 4.5103269 + 3 CARB 6.6512526 + 4 CARB 5.8902771 + 5 CARB 1.0924289 * + 6 CARB 5.0109988 + 7 CARB 3.9436638 + 8 OXYG 6.4132249 + 9 OXYG 3.0972075 + 10 OXYG 4.3841409 + 11 CARB 5.2532217 + 12 CARB 2.1339589 * + 13 OXYG 2.6255003 * + 14 HYDR 5.0789340 + 15 HYDR 7.1639356 + 16 HYDR 4.1369372 + 17 HYDR 7.7231885 + 18 HYDR 6.5301998 + 19 HYDR 1.7975724 * + 20 HYDR 1.7761862 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + CARBON + + 1 S 1 3047.5248800 0.001834737132 + 1 S 2 457.3695180 0.014037322813 + 1 S 3 103.9486850 0.068842622264 + 1 S 4 29.2101553 0.232184443216 + 1 S 5 9.2866630 0.467941348435 + 1 S 6 3.1639270 0.362311985337 + + 2 L 7 7.8682723 -0.119332419775 0.068999066591 + 2 L 8 1.8812885 -0.160854151696 0.316423960957 + 2 L 9 0.5442493 1.143456437840 0.744308290898 + + 3 L 10 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 4 S 11 3047.5248800 0.001834737132 + 4 S 12 457.3695180 0.014037322813 + 4 S 13 103.9486850 0.068842622264 + 4 S 14 29.2101553 0.232184443216 + 4 S 15 9.2866630 0.467941348435 + 4 S 16 3.1639270 0.362311985337 + + 5 L 17 7.8682723 -0.119332419775 0.068999066591 + 5 L 18 1.8812885 -0.160854151696 0.316423960957 + 5 L 19 0.5442493 1.143456437840 0.744308290898 + + 6 L 20 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 7 S 21 3047.5248800 0.001834737132 + 7 S 22 457.3695180 0.014037322813 + 7 S 23 103.9486850 0.068842622264 + 7 S 24 29.2101553 0.232184443216 + 7 S 25 9.2866630 0.467941348435 + 7 S 26 3.1639270 0.362311985337 + + 8 L 27 7.8682723 -0.119332419775 0.068999066591 + 8 L 28 1.8812885 -0.160854151696 0.316423960957 + 8 L 29 0.5442493 1.143456437840 0.744308290898 + + 9 L 30 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 10 S 31 3047.5248800 0.001834737132 + 10 S 32 457.3695180 0.014037322813 + 10 S 33 103.9486850 0.068842622264 + 10 S 34 29.2101553 0.232184443216 + 10 S 35 9.2866630 0.467941348435 + 10 S 36 3.1639270 0.362311985337 + + 11 L 37 7.8682723 -0.119332419775 0.068999066591 + 11 L 38 1.8812885 -0.160854151696 0.316423960957 + 11 L 39 0.5442493 1.143456437840 0.744308290898 + + 12 L 40 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 13 S 41 3047.5248800 0.001834737132 + 13 S 42 457.3695180 0.014037322813 + 13 S 43 103.9486850 0.068842622264 + 13 S 44 29.2101553 0.232184443216 + 13 S 45 9.2866630 0.467941348435 + 13 S 46 3.1639270 0.362311985337 + + 14 L 47 7.8682723 -0.119332419775 0.068999066591 + 14 L 48 1.8812885 -0.160854151696 0.316423960957 + 14 L 49 0.5442493 1.143456437840 0.744308290898 + + 15 L 50 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 16 S 51 3047.5248800 0.001834737132 + 16 S 52 457.3695180 0.014037322813 + 16 S 53 103.9486850 0.068842622264 + 16 S 54 29.2101553 0.232184443216 + 16 S 55 9.2866630 0.467941348435 + 16 S 56 3.1639270 0.362311985337 + + 17 L 57 7.8682723 -0.119332419775 0.068999066591 + 17 L 58 1.8812885 -0.160854151696 0.316423960957 + 17 L 59 0.5442493 1.143456437840 0.744308290898 + + 18 L 60 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 19 S 61 3047.5248800 0.001834737132 + 19 S 62 457.3695180 0.014037322813 + 19 S 63 103.9486850 0.068842622264 + 19 S 64 29.2101553 0.232184443216 + 19 S 65 9.2866630 0.467941348435 + 19 S 66 3.1639270 0.362311985337 + + 20 L 67 7.8682723 -0.119332419775 0.068999066591 + 20 L 68 1.8812885 -0.160854151696 0.316423960957 + 20 L 69 0.5442493 1.143456437840 0.744308290898 + + 21 L 70 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 22 S 71 5484.6716600 0.001831074430 + 22 S 72 825.2349460 0.013950172200 + 22 S 73 188.0469580 0.068445078098 + 22 S 74 52.9645000 0.232714335992 + 22 S 75 16.8975704 0.470192897984 + 22 S 76 5.7996353 0.358520852987 + + 23 L 77 15.5396162 -0.110777549525 0.070874268231 + 23 L 78 3.5999336 -0.148026262701 0.339752839147 + 23 L 79 1.0137618 1.130767015354 0.727158577316 + + 24 L 80 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 25 S 81 5484.6716600 0.001831074430 + 25 S 82 825.2349460 0.013950172200 + 25 S 83 188.0469580 0.068445078098 + 25 S 84 52.9645000 0.232714335992 + 25 S 85 16.8975704 0.470192897984 + 25 S 86 5.7996353 0.358520852987 + + 26 L 87 15.5396162 -0.110777549525 0.070874268231 + 26 L 88 3.5999336 -0.148026262701 0.339752839147 + 26 L 89 1.0137618 1.130767015354 0.727158577316 + + 27 L 90 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 28 S 91 5484.6716600 0.001831074430 + 28 S 92 825.2349460 0.013950172200 + 28 S 93 188.0469580 0.068445078098 + 28 S 94 52.9645000 0.232714335992 + 28 S 95 16.8975704 0.470192897984 + 28 S 96 5.7996353 0.358520852987 + + 29 L 97 15.5396162 -0.110777549525 0.070874268231 + 29 L 98 3.5999336 -0.148026262701 0.339752839147 + 29 L 99 1.0137618 1.130767015354 0.727158577316 + + 30 L 100 0.2700058 1.000000000000 1.000000000000 + + CARBON + + 31 S 101 3047.5248800 0.001834737132 + 31 S 102 457.3695180 0.014037322813 + 31 S 103 103.9486850 0.068842622264 + 31 S 104 29.2101553 0.232184443216 + 31 S 105 9.2866630 0.467941348435 + 31 S 106 3.1639270 0.362311985337 + + 32 L 107 7.8682723 -0.119332419775 0.068999066591 + 32 L 108 1.8812885 -0.160854151696 0.316423960957 + 32 L 109 0.5442493 1.143456437840 0.744308290898 + + 33 L 110 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 34 S 111 3047.5248800 0.001834737132 + 34 S 112 457.3695180 0.014037322813 + 34 S 113 103.9486850 0.068842622264 + 34 S 114 29.2101553 0.232184443216 + 34 S 115 9.2866630 0.467941348435 + 34 S 116 3.1639270 0.362311985337 + + 35 L 117 7.8682723 -0.119332419775 0.068999066591 + 35 L 118 1.8812885 -0.160854151696 0.316423960957 + 35 L 119 0.5442493 1.143456437840 0.744308290898 + + 36 L 120 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 37 S 121 5484.6716600 0.001831074430 + 37 S 122 825.2349460 0.013950172200 + 37 S 123 188.0469580 0.068445078098 + 37 S 124 52.9645000 0.232714335992 + 37 S 125 16.8975704 0.470192897984 + 37 S 126 5.7996353 0.358520852987 + + 38 L 127 15.5396162 -0.110777549525 0.070874268231 + 38 L 128 3.5999336 -0.148026262701 0.339752839147 + 38 L 129 1.0137618 1.130767015354 0.727158577316 + + 39 L 130 0.2700058 1.000000000000 1.000000000000 + + HYDROGEN + + 40 S 131 18.7311370 0.033494604338 + 40 S 132 2.8253944 0.234726953484 + 40 S 133 0.6401217 0.813757326146 + + 41 S 134 0.1612778 1.000000000000 + + HYDROGEN + + 42 S 135 18.7311370 0.033494604338 + 42 S 136 2.8253944 0.234726953484 + 42 S 137 0.6401217 0.813757326146 + + 43 S 138 0.1612778 1.000000000000 + + HYDROGEN + + 44 S 139 18.7311370 0.033494604338 + 44 S 140 2.8253944 0.234726953484 + 44 S 141 0.6401217 0.813757326146 + + 45 S 142 0.1612778 1.000000000000 + + HYDROGEN + + 46 S 143 18.7311370 0.033494604338 + 46 S 144 2.8253944 0.234726953484 + 46 S 145 0.6401217 0.813757326146 + + 47 S 146 0.1612778 1.000000000000 + + HYDROGEN + + 48 S 147 18.7311370 0.033494604338 + 48 S 148 2.8253944 0.234726953484 + 48 S 149 0.6401217 0.813757326146 + + 49 S 150 0.1612778 1.000000000000 + + HYDROGEN + + 50 S 151 18.7311370 0.033494604338 + 50 S 152 2.8253944 0.234726953484 + 50 S 153 0.6401217 0.813757326146 + + 51 S 154 0.1612778 1.000000000000 + + HYDROGEN + + 52 S 155 18.7311370 0.033494604338 + 52 S 156 2.8253944 0.234726953484 + 52 S 157 0.6401217 0.813757326146 + + 53 S 158 0.1612778 1.000000000000 + + HYDROGEN + + 54 S 159 18.7311370 0.033494604338 + 54 S 160 2.8253944 0.234726953484 + 54 S 161 0.6401217 0.813757326146 + + 55 S 162 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 55 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 133 + NUMBER OF ELECTRONS = 94 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 47 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 47 + TOTAL NUMBER OF ATOMS = 21 + THE NUCLEAR REPULSION ENERGY IS 782.6612221314 + + LEBEDEV GRID-BASED DFT OPTIONS + ------------------------------ + DFTTYP=B3LYP + NRAD = 96 NLEB = 302 + NRAD0 = 24 NLEB0 = 110 + SWOFF = 5.00E-03 (PURE SCF -> DFT) + SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) + THRESH= 0.00E+00 GTHRE= 1.00E+00 + + GRIMME'S EMPIRICAL DISPERSION CORRECTION= F + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=B3LYP TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 240 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 90000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 90000000 WORDS. + TIMLIM= 60000.00 MINUTES, OR 41.7 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + DIIS IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 133 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + + ----------------------------------------------- + STATISTICS ON AUTOMATIC COORDINATE GENERATION + ----------------------------------------------- + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 + ----------------------------------------------- + + --- ENCODED Z MATRIX --- + COORD TYPE I J K L M N + 1 1 1 15 + 2 1 1 6 + 3 1 1 3 + 4 1 2 7 + 5 1 2 4 + 6 1 2 16 + 7 1 3 4 + 8 1 3 17 + 9 1 4 18 + 10 1 5 20 + 11 1 5 12 + 12 1 5 21 + 13 1 5 19 + 14 1 6 11 + 15 1 6 7 + 16 1 7 13 + 17 1 8 11 + 18 1 9 12 + 19 1 10 14 + 20 1 10 11 + 21 1 12 13 + 22 2 1 3 17 + 23 2 1 3 4 + 24 2 1 6 11 + 25 2 1 6 7 + 26 2 2 7 13 + 27 2 2 4 3 + 28 2 2 7 6 + 29 2 2 4 18 + 30 2 3 1 6 + 31 2 3 1 15 + 32 2 3 4 18 + 33 2 4 3 17 + 34 2 4 2 16 + 35 2 4 2 7 + 36 2 5 12 13 + 37 2 5 12 9 + 38 2 6 11 8 + 39 2 6 7 13 + 40 2 6 1 15 + 41 2 6 11 10 + 42 2 7 13 12 + 43 2 7 6 11 + 44 2 7 2 16 + 45 2 8 11 10 + 46 2 9 12 13 + 47 2 11 10 14 + 48 2 12 5 19 + 49 2 12 5 21 + 50 2 12 5 20 + 51 2 19 5 21 + 52 2 19 5 20 + 53 2 20 5 21 + 54 3 1 6 7 13 + 55 3 1 3 4 18 + 56 3 1 6 7 2 + 57 3 1 3 4 2 + 58 3 1 6 11 10 + 59 3 1 6 11 8 + 60 3 2 7 6 11 + 61 3 2 4 3 17 + 62 3 2 7 13 12 + 63 3 3 1 6 7 + 64 3 3 4 2 16 + 65 3 3 4 2 7 + 66 3 3 1 6 11 + 67 3 4 2 7 13 + 68 3 4 3 1 15 + 69 3 4 2 7 6 + 70 3 4 3 1 6 + 71 3 5 12 13 7 + 72 3 6 11 10 14 + 73 3 6 7 13 12 + 74 3 6 7 2 16 + 75 3 6 1 3 17 + 76 3 7 6 11 10 + 77 3 7 6 11 8 + 78 3 7 2 4 18 + 79 3 7 6 1 15 + 80 3 7 13 12 9 + 81 3 8 11 10 14 + 82 3 9 12 5 19 + 83 3 9 12 5 21 + 84 3 9 12 5 20 + 85 3 11 6 1 15 + 86 3 11 6 7 13 + 87 3 13 12 5 19 + 88 3 13 12 5 21 + 89 3 13 12 5 20 + 90 3 13 7 2 16 + 91 3 15 1 3 17 + 92 3 16 2 4 18 + 93 3 17 3 4 18 + + INDEP./SYM. INTERNAL COORDINATES + -------------------------------- + CRD 1= 0.1960 ( 15) -0.3007 ( 24) -0.4223 ( 26) -0.1242 ( 38) 0.4903 ( 39) + 0.1966 ( 41) 0.1629 ( 42) 0.3805 ( 43) 0.1251 ( 62) -0.2707 ( 71) + 0.1414 ( 73) -0.1593 ( 80) + CRD 2= -0.3044 ( 36) 0.7977 ( 42) 0.2132 ( 46) -0.1865 ( 54) -0.1516 ( 62) + 0.1707 ( 67) -0.1774 ( 86) 0.1203 ( 90) + CRD 3= -0.1175 ( 3) 0.1672 ( 4) 0.1374 ( 5) 0.1192 ( 11) 0.1077 ( 15) + 0.1849 ( 16) 0.1303 ( 21) -0.3676 ( 24) 0.3228 ( 26) -0.1471 ( 28) + 0.1907 ( 36) -0.1161 ( 37) -0.1551 ( 38) -0.1761 ( 39) 0.2107 ( 41) + 0.2749 ( 43) 0.1375 ( 49) 0.1490 ( 62) 0.3442 ( 71) 0.1639 ( 73) + 0.2825 ( 80) + CRD 4= -0.1400 ( 4) 0.1763 ( 24) -0.1298 ( 26) -0.1760 ( 36) -0.1124 ( 41) + -0.1238 ( 43) 0.1077 ( 46) -0.1041 ( 48) 0.1019 ( 58) 0.1157 ( 60) + 0.5007 ( 62) 0.2150 ( 71) 0.5172 ( 73) 0.3044 ( 80) 0.1045 ( 87) + 0.1351 ( 88) + CRD 5= 0.1666 ( 2) 0.2523 ( 11) -0.1112 ( 14) 0.3550 ( 16) 0.2519 ( 21) + 0.1708 ( 24) -0.1488 ( 28) 0.3924 ( 36) -0.2407 ( 37) 0.1535 ( 38) + 0.1637 ( 39) -0.2769 ( 41) 0.1860 ( 42) -0.2705 ( 43) 0.1227 ( 45) + -0.1521 ( 46) 0.1500 ( 48) -0.1199 ( 71) + CRD 6= -0.2756 ( 2) -0.1765 ( 3) -0.1457 ( 4) -0.4308 ( 14) -0.1607 ( 15) + -0.1198 ( 19) -0.1458 ( 20) -0.2149 ( 24) 0.2081 ( 25) 0.1238 ( 31) + -0.1786 ( 36) -0.1837 ( 41) 0.2254 ( 45) 0.1501 ( 46) -0.1172 ( 49) + 0.1050 ( 54) 0.1079 ( 56) 0.2052 ( 58) 0.1711 ( 60) -0.1542 ( 66) + -0.1017 ( 71) -0.1737 ( 72) 0.1447 ( 76) 0.1682 ( 86) + CRD 7= 0.1535 ( 2) 0.1220 ( 3) 0.1727 ( 4) 0.3207 ( 14) 0.1225 ( 20) + 0.2010 ( 21) 0.1291 ( 24) -0.1524 ( 25) -0.1154 ( 36) 0.1534 ( 41) + -0.1723 ( 45) 0.1644 ( 46) 0.1482 ( 54) 0.1564 ( 56) 0.2814 ( 58) + 0.2307 ( 60) -0.1547 ( 62) -0.1453 ( 63) -0.2135 ( 66) -0.2338 ( 72) + -0.1472 ( 73) 0.2072 ( 76) -0.1373 ( 85) 0.2225 ( 86) + CRD 8= 0.2226 ( 4) 0.1170 ( 5) -0.2459 ( 15) 0.1945 ( 26) 0.1051 ( 29) + -0.1817 ( 39) 0.1370 ( 41) 0.3654 ( 48) -0.3987 ( 49) 0.1510 ( 62) + -0.3117 ( 71) 0.1387 ( 73) 0.2255 ( 87) 0.2325 ( 88) 0.3376 ( 89) + CRD 9= 0.1461 ( 4) 0.1171 ( 15) 0.1861 ( 17) 0.3353 ( 20) -0.1084 ( 24) + -0.1674 ( 38) -0.2558 ( 41) 0.1621 ( 43) 0.4232 ( 45) 0.6523 ( 47) + CRD 10= 0.4394 ( 11) 0.1081 ( 18) -0.1364 ( 36) 0.4697 ( 37) -0.1237 ( 42) + -0.3334 ( 46) 0.5480 ( 50) -0.1865 ( 52) -0.1873 ( 53) + CRD 11= 0.2341 ( 2) -0.2693 ( 4) -0.1378 ( 6) 0.1680 ( 8) -0.1281 ( 14) + -0.2790 ( 15) -0.1987 ( 17) 0.1293 ( 19) 0.2786 ( 20) 0.1337 ( 22) + -0.2162 ( 23) 0.1490 ( 35) -0.4424 ( 38) 0.3327 ( 41) -0.1111 ( 43) + -0.2381 ( 44) 0.1098 ( 45) 0.1882 ( 47) + CRD 12= 0.1603 ( 3) 0.1847 ( 7) 0.1531 ( 11) -0.2980 ( 21) 0.1319 ( 31) + 0.1331 ( 32) 0.1009 ( 36) 0.1202 ( 37) -0.1533 ( 40) -0.2212 ( 46) + 0.2159 ( 48) 0.1126 ( 49) -0.1959 ( 50) -0.1358 ( 51) -0.1660 ( 54) + 0.2865 ( 58) 0.1335 ( 59) -0.1796 ( 66) 0.2456 ( 67) 0.1743 ( 69) + 0.1552 ( 70) -0.2092 ( 72) 0.1768 ( 75) 0.1716 ( 76) -0.1464 ( 78) + 0.1502 ( 90) + CRD 13= 0.1264 ( 2) -0.2931 ( 3) -0.2145 ( 5) -0.4588 ( 7) -0.1503 ( 8) + -0.2303 ( 9) -0.1719 ( 21) 0.1120 ( 22) 0.1538 ( 27) -0.2188 ( 31) + -0.2340 ( 32) -0.1676 ( 33) -0.1320 ( 34) -0.1021 ( 38) 0.2818 ( 40) + 0.1719 ( 44) -0.1215 ( 50) 0.1393 ( 58) 0.1134 ( 67) + CRD 14= -0.3214 ( 3) 0.4205 ( 5) 0.1066 ( 6) -0.3051 ( 22) -0.1082 ( 27) + 0.2985 ( 29) 0.1125 ( 30) -0.3194 ( 31) -0.1903 ( 32) 0.2365 ( 33) + 0.3420 ( 34) 0.2069 ( 40) -0.2728 ( 44) + CRD 15= 0.2470 ( 1) 0.2026 ( 2) -0.1185 ( 3) 0.2131 ( 6) 0.3860 ( 7) + 0.2407 ( 15) -0.2505 ( 22) 0.1292 ( 25) 0.1696 ( 27) -0.3231 ( 29) + -0.2081 ( 30) 0.1534 ( 32) 0.2062 ( 33) -0.1888 ( 35) -0.1237 ( 38) + 0.2903 ( 40) 0.1388 ( 41) 0.2166 ( 44) 0.1323 ( 48) -0.1570 ( 49) + CRD 16= 0.2402 ( 1) 0.1122 ( 2) 0.2465 ( 3) 0.2795 ( 5) 0.2353 ( 6) + 0.1935 ( 15) 0.2765 ( 22) 0.1396 ( 25) 0.1570 ( 27) 0.2163 ( 29) + -0.2092 ( 30) 0.2494 ( 31) -0.3733 ( 32) -0.3310 ( 33) 0.2588 ( 34) + -0.2063 ( 35) -0.1029 ( 49) + CRD 17= 0.1385 ( 8) -0.2420 ( 11) 0.1230 ( 16) -0.1412 ( 18) -0.1371 ( 23) + -0.1301 ( 28) 0.1150 ( 30) -0.1007 ( 34) -0.2252 ( 48) -0.1893 ( 49) + 0.1728 ( 50) 0.1860 ( 51) -0.1269 ( 55) -0.1609 ( 56) -0.1340 ( 57) + 0.2486 ( 58) 0.2902 ( 59) -0.1992 ( 60) 0.1158 ( 66) 0.1393 ( 74) + 0.2865 ( 76) 0.3281 ( 77) 0.1065 ( 79) 0.1416 ( 85) + CRD 18= -0.1073 ( 1) 0.1403 ( 2) 0.1374 ( 5) 0.2603 ( 8) -0.1127 ( 9) + -0.2155 ( 11) 0.1033 ( 15) -0.1514 ( 18) -0.2355 ( 21) 0.1210 ( 22) + -0.2476 ( 23) 0.1656 ( 27) -0.1710 ( 28) -0.1018 ( 29) 0.1520 ( 30) + 0.1266 ( 33) 0.1093 ( 37) 0.1384 ( 38) -0.1220 ( 41) -0.1117 ( 42) + -0.2169 ( 49) 0.1121 ( 53) -0.1438 ( 58) -0.2105 ( 59) 0.1281 ( 60) + -0.1510 ( 66) 0.1379 ( 67) -0.2103 ( 76) -0.2770 ( 77) -0.1062 ( 78) + -0.1249 ( 85) + CRD 19= 0.2835 ( 4) 0.1040 ( 6) 0.1098 ( 9) -0.1154 ( 11) 0.1320 ( 12) + -0.1479 ( 13) -0.1145 ( 14) -0.1261 ( 18) -0.1083 ( 21) -0.1223 ( 34) + 0.1478 ( 44) -0.4872 ( 48) 0.3284 ( 49) 0.2026 ( 52) -0.1450 ( 53) + -0.2764 ( 71) -0.1063 ( 77) -0.1978 ( 80) 0.1015 ( 83) 0.1672 ( 87) + 0.1781 ( 88) 0.1400 ( 89) + CRD 20= 0.1355 ( 1) -0.1062 ( 5) -0.1621 ( 6) -0.2438 ( 8) 0.1777 ( 9) + 0.1385 ( 10) -0.1463 ( 11) -0.1068 ( 12) -0.3185 ( 18) -0.1010 ( 22) + 0.2144 ( 23) -0.2006 ( 27) -0.1253 ( 30) 0.1075 ( 32) -0.1134 ( 33) + 0.2449 ( 36) -0.1488 ( 37) -0.1190 ( 44) -0.3461 ( 49) 0.2797 ( 50) + 0.2192 ( 51) 0.1229 ( 67) 0.1138 ( 71) -0.1080 ( 77) + CRD 21= -0.2269 ( 1) -0.2225 ( 2) -0.1431 ( 3) -0.1602 ( 4) -0.1114 ( 5) + 0.2042 ( 6) -0.3328 ( 9) 0.1653 ( 14) -0.1204 ( 15) -0.1782 ( 16) + -0.1707 ( 18) 0.1024 ( 21) -0.1186 ( 23) 0.1811 ( 27) 0.1729 ( 28) + -0.1000 ( 29) 0.1774 ( 34) -0.2399 ( 35) 0.2516 ( 36) -0.2250 ( 37) + -0.1291 ( 40) 0.1293 ( 42) -0.1361 ( 45) -0.1120 ( 48) 0.2193 ( 50) + -0.1283 ( 53) + CRD 22= -0.1612 ( 10) -0.1694 ( 12) -0.1632 ( 13) 0.1082 ( 18) 0.1152 ( 21) + 0.1376 ( 46) 0.1468 ( 54) -0.1338 ( 58) -0.1274 ( 60) 0.1249 ( 61) + 0.1062 ( 62) -0.2235 ( 63) -0.2720 ( 64) -0.2300 ( 65) 0.2461 ( 68) + 0.2100 ( 69) 0.2052 ( 70) 0.2961 ( 72) 0.2523 ( 74) 0.1056 ( 75) + 0.1650 ( 77) -0.1211 ( 78) -0.2649 ( 79) 0.1472 ( 81) -0.1337 ( 85) + 0.1291 ( 90) 0.1465 ( 91) -0.1631 ( 92) + CRD 23= -0.4432 ( 10) -0.1382 ( 11) -0.4563 ( 12) -0.4564 ( 13) -0.1126 ( 18) + 0.1651 ( 48) 0.1553 ( 49) 0.1963 ( 50) -0.1513 ( 51) -0.1885 ( 52) + -0.1807 ( 53) 0.1166 ( 64) -0.1364 ( 72) 0.1062 ( 79) + CRD 24= -0.1122 ( 1) 0.1442 ( 3) 0.1462 ( 4) 0.2055 ( 6) 0.2052 ( 8) + 0.1075 ( 11) 0.1495 ( 12) -0.1138 ( 14) -0.2067 ( 16) 0.1783 ( 17) + -0.2926 ( 19) -0.1795 ( 25) -0.1009 ( 26) 0.1568 ( 28) 0.1068 ( 30) + -0.1876 ( 31) -0.1159 ( 37) -0.2771 ( 38) 0.3400 ( 45) -0.3949 ( 47) + -0.1105 ( 88) -0.1119 ( 89) + CRD 25= -0.5895 ( 10) 0.2534 ( 12) 0.3544 ( 13) 0.3917 ( 51) -0.1605 ( 52) + -0.2343 ( 53) 0.2128 ( 82) -0.2244 ( 83) 0.2186 ( 87) -0.2187 ( 88) + CRD 26= -0.5353 ( 12) 0.4907 ( 13) 0.3647 ( 52) -0.3319 ( 53) -0.1546 ( 82) + -0.1144 ( 83) 0.2547 ( 84) -0.1417 ( 87) -0.1015 ( 88) 0.2677 ( 89) + CRD 27= 0.1133 ( 10) 0.2699 ( 18) 0.2176 ( 21) -0.1681 ( 42) 0.1606 ( 46) + -0.2553 ( 55) -0.1262 ( 56) -0.2874 ( 57) -0.1564 ( 59) -0.2709 ( 61) + 0.1915 ( 64) 0.1581 ( 65) 0.2264 ( 68) 0.2114 ( 70) -0.1825 ( 72) + 0.1950 ( 75) -0.1279 ( 76) -0.2485 ( 77) 0.1260 ( 78) -0.1059 ( 85) + 0.2100 ( 91) 0.1595 ( 92) -0.2389 ( 93) + CRD 28= 0.2003 ( 1) 0.1130 ( 2) -0.2293 ( 4) -0.2522 ( 6) 0.2324 ( 14) + 0.4824 ( 17) -0.1206 ( 19) 0.1744 ( 20) -0.1150 ( 24) 0.1178 ( 26) + 0.1342 ( 34) -0.1005 ( 39) -0.1846 ( 44) -0.2401 ( 47) -0.1227 ( 62) + -0.1042 ( 73) 0.1898 ( 82) 0.1906 ( 83) 0.1554 ( 84) 0.2394 ( 87) + 0.2402 ( 88) 0.2050 ( 89) + CRD 29= 0.1211 ( 3) 0.2579 ( 8) 0.1221 ( 10) -0.1289 ( 14) -0.2476 ( 16) + -0.2978 ( 17) -0.3899 ( 20) -0.2112 ( 31) -0.1528 ( 37) 0.1828 ( 40) + 0.1974 ( 43) 0.1195 ( 46) 0.2822 ( 47) 0.1037 ( 55) -0.1111 ( 62) + 0.1578 ( 82) 0.1475 ( 83) 0.1276 ( 84) 0.1440 ( 87) 0.1336 ( 88) + 0.1138 ( 89) + CRD 30= 0.2085 ( 59) 0.1558 ( 60) -0.2637 ( 61) 0.2556 ( 64) -0.1436 ( 66) + 0.5438 ( 72) -0.2571 ( 74) 0.2589 ( 75) 0.1302 ( 77) 0.4134 ( 81) + -0.1706 ( 90) -0.1051 ( 93) + CRD 31= 0.1094 ( 10) 0.1351 ( 17) 0.3409 ( 18) 0.1382 ( 20) 0.1187 ( 21) + -0.1046 ( 34) -0.1832 ( 37) -0.2395 ( 42) 0.2022 ( 46) -0.1975 ( 54) + 0.2496 ( 55) -0.1042 ( 65) 0.2132 ( 67) -0.2310 ( 68) 0.1034 ( 69) + 0.1440 ( 73) -0.2683 ( 78) 0.2274 ( 79) -0.1004 ( 82) -0.1063 ( 83) + 0.1582 ( 85) -0.1222 ( 86) -0.1489 ( 92) 0.1171 ( 93) + CRD 32= -0.3941 ( 1) 0.2822 ( 6) -0.2400 ( 8) -0.1075 ( 12) 0.1751 ( 15) + 0.3360 ( 16) -0.1609 ( 17) 0.2273 ( 18) 0.1328 ( 21) 0.1283 ( 22) + -0.2037 ( 29) 0.2080 ( 32) -0.1593 ( 33) 0.1654 ( 34) -0.1128 ( 38) + -0.1029 ( 42) -0.1510 ( 44) -0.1009 ( 62) 0.1524 ( 82) 0.1655 ( 83) + 0.1242 ( 84) 0.1046 ( 87) 0.1177 ( 88) + CRD 33= -0.2975 ( 1) -0.2124 ( 3) -0.2058 ( 4) 0.1294 ( 5) 0.1064 ( 7) + 0.5967 ( 9) -0.1975 ( 16) 0.1668 ( 17) -0.1375 ( 18) 0.1895 ( 19) + 0.1243 ( 20) 0.2360 ( 22) 0.1453 ( 25) -0.1964 ( 33) -0.1282 ( 34) + 0.1612 ( 44) + CRD 34= -0.1992 ( 1) -0.2436 ( 2) -0.1923 ( 5) -0.3602 ( 6) 0.1887 ( 7) + 0.4460 ( 8) 0.2232 ( 15) 0.1497 ( 16) 0.1025 ( 18) 0.1802 ( 20) + -0.1184 ( 22) 0.1076 ( 24) -0.1344 ( 26) 0.2678 ( 29) -0.2659 ( 32) + 0.1684 ( 44) -0.1187 ( 47) + CRD 35= 0.1219 ( 2) 0.1301 ( 5) -0.2484 ( 8) 0.1005 ( 10) 0.1555 ( 13) + 0.1173 ( 15) -0.1252 ( 16) -0.2315 ( 17) -0.1511 ( 18) -0.2696 ( 19) + -0.1286 ( 21) -0.1931 ( 22) 0.1342 ( 24) -0.1297 ( 26) 0.1054 ( 29) + 0.2378 ( 31) -0.1282 ( 32) 0.2308 ( 33) -0.1880 ( 34) 0.2013 ( 39) + -0.2963 ( 40) -0.1117 ( 43) 0.1383 ( 44) 0.1366 ( 46) -0.1363 ( 52) + 0.1609 ( 71) 0.1954 ( 82) 0.1851 ( 83) 0.1300 ( 84) + CRD 36= 0.1993 ( 1) 0.1426 ( 3) 0.2654 ( 6) -0.1570 ( 7) -0.1317 ( 9) + -0.2877 ( 14) -0.1123 ( 15) 0.1969 ( 17) 0.6570 ( 19) -0.1181 ( 26) + 0.1312 ( 39) -0.1360 ( 47) 0.1633 ( 71) 0.1665 ( 82) 0.1651 ( 83) + 0.1024 ( 84) + CRD 37= 0.2284 ( 1) -0.1717 ( 4) 0.2103 ( 6) -0.1099 ( 7) 0.2342 ( 9) + -0.1742 ( 10) -0.2068 ( 12) -0.1334 ( 13) -0.2236 ( 15) -0.1807 ( 16) + 0.2578 ( 18) -0.2091 ( 19) 0.2370 ( 21) -0.1541 ( 34) 0.1661 ( 36) + 0.1506 ( 37) 0.1551 ( 42) 0.1488 ( 44) -0.3163 ( 46) -0.1530 ( 48) + -0.1653 ( 49) -0.1669 ( 50) 0.1675 ( 51) 0.1337 ( 52) 0.1876 ( 53) + CRD 38= 0.2644 ( 1) -0.2870 ( 2) -0.1726 ( 5) 0.3230 ( 6) -0.1784 ( 7) + 0.3535 ( 8) 0.1491 ( 9) 0.1218 ( 13) -0.1855 ( 15) 0.3207 ( 16) + -0.1336 ( 18) -0.3501 ( 19) 0.2002 ( 20) -0.1085 ( 36) -0.1029 ( 42) + -0.1790 ( 45) 0.1298 ( 46) -0.1014 ( 51) + CRD 39= 0.1536 ( 10) -0.1428 ( 12) -0.1081 ( 13) 0.4409 ( 18) -0.1125 ( 19) + 0.2139 ( 20) -0.4520 ( 21) 0.1299 ( 36) -0.1661 ( 37) -0.1103 ( 45) + 0.1682 ( 51) -0.1617 ( 55) 0.1475 ( 58) 0.1535 ( 61) -0.1849 ( 75) + 0.2005 ( 78) 0.2286 ( 81) -0.1205 ( 91) 0.1246 ( 92) + CRD 40= -0.1616 ( 3) -0.1861 ( 4) -0.2037 ( 5) 0.1563 ( 6) -0.1098 ( 7) + 0.1054 ( 8) 0.2688 ( 9) 0.2778 ( 14) 0.2720 ( 16) 0.1366 ( 18) + 0.2475 ( 19) -0.3885 ( 20) -0.1866 ( 21) 0.1015 ( 24) -0.1042 ( 25) + 0.1285 ( 31) -0.2237 ( 38) -0.1028 ( 39) -0.1352 ( 40) 0.2865 ( 45) + 0.1264 ( 81) + CRD 41= -0.2424 ( 1) 0.1989 ( 2) 0.1372 ( 4) -0.1374 ( 5) 0.2644 ( 7) + -0.1241 ( 9) 0.1183 ( 13) -0.3267 ( 15) 0.1631 ( 16) 0.4306 ( 17) + -0.1196 ( 19) -0.3362 ( 20) -0.1235 ( 26) 0.1613 ( 29) -0.1189 ( 30) + -0.1158 ( 32) 0.1910 ( 41) -0.1115 ( 45) 0.2451 ( 47) 0.1199 ( 82) + 0.1154 ( 83) + CRD 42= 0.1140 ( 10) -0.1028 ( 13) 0.2204 ( 18) -0.3709 ( 21) 0.1018 ( 42) + 0.1123 ( 51) 0.1436 ( 54) 0.1770 ( 55) 0.1069 ( 56) -0.2298 ( 58) + 0.1122 ( 59) -0.1125 ( 61) 0.1292 ( 64) -0.1131 ( 72) -0.1966 ( 74) + 0.1642 ( 75) 0.2690 ( 77) -0.1626 ( 78) -0.1546 ( 79) -0.4361 ( 81) + -0.2314 ( 90) 0.2254 ( 91) + CRD 43= 0.2248 ( 1) -0.4477 ( 3) 0.4104 ( 4) -0.1254 ( 5) -0.2001 ( 6) + 0.1750 ( 7) -0.1650 ( 12) 0.1318 ( 13) 0.1466 ( 14) -0.1841 ( 15) + -0.1616 ( 17) 0.1839 ( 22) 0.1055 ( 30) -0.1879 ( 33) 0.2012 ( 34) + -0.1075 ( 35) 0.1014 ( 39) -0.1500 ( 40) -0.1153 ( 41) 0.1203 ( 53) + -0.1098 ( 80) 0.1399 ( 82) 0.1352 ( 83) -0.1532 ( 89) + CRD 44= -0.1695 ( 1) 0.2526 ( 2) 0.1048 ( 4) -0.3026 ( 5) 0.2006 ( 6) + 0.1630 ( 8) -0.1404 ( 10) 0.4431 ( 11) -0.1566 ( 13) -0.1413 ( 14) + -0.1405 ( 16) -0.1869 ( 18) -0.1500 ( 22) 0.1140 ( 23) 0.1314 ( 26) + -0.1356 ( 28) -0.1121 ( 30) 0.2036 ( 31) 0.1412 ( 35) -0.2266 ( 44) + 0.1493 ( 46) -0.1175 ( 48) -0.1377 ( 49) -0.1263 ( 50) 0.1122 ( 51) + 0.1774 ( 52) + CRD 45= -0.3177 ( 2) 0.3064 ( 5) -0.1145 ( 6) -0.1092 ( 9) -0.1142 ( 10) + 0.4390 ( 11) -0.1618 ( 12) 0.2117 ( 14) -0.1651 ( 18) -0.2336 ( 20) + -0.1019 ( 21) -0.1067 ( 31) 0.1381 ( 32) -0.1830 ( 38) -0.1613 ( 43) + 0.1360 ( 44) 0.1858 ( 46) -0.1324 ( 48) -0.1103 ( 49) -0.1164 ( 50) + 0.1177 ( 51) 0.1658 ( 53) + CRD 46= 0.1137 ( 3) -0.1471 ( 4) -0.1549 ( 5) 0.3218 ( 7) -0.3053 ( 8) + 0.2291 ( 11) -0.2241 ( 15) 0.2976 ( 16) -0.2138 ( 17) 0.2084 ( 20) + -0.1149 ( 21) 0.1432 ( 22) -0.2152 ( 23) -0.1431 ( 24) 0.1478 ( 28) + 0.1726 ( 29) -0.1630 ( 31) -0.2193 ( 32) 0.1535 ( 38) -0.1705 ( 41) + 0.2063 ( 43) 0.1313 ( 46) -0.1018 ( 47) + CRD 47= 0.1709 ( 1) -0.2482 ( 6) -0.1721 ( 7) -0.1274 ( 8) 0.2891 ( 9) + -0.4030 ( 14) 0.1155 ( 15) 0.1436 ( 16) 0.2275 ( 17) -0.1602 ( 23) + 0.1736 ( 24) -0.2174 ( 25) 0.2598 ( 27) 0.1700 ( 28) -0.1923 ( 29) + 0.1846 ( 30) 0.1449 ( 33) 0.1921 ( 34) -0.2369 ( 35) -0.1500 ( 40) + 0.1499 ( 41) -0.1591 ( 45) 0.1305 ( 47) + CRD 48= -0.1044 ( 1) 0.1472 ( 3) -0.1286 ( 7) -0.1447 ( 12) -0.1157 ( 21) + 0.1469 ( 42) -0.1354 ( 52) 0.1983 ( 54) -0.2355 ( 61) -0.2625 ( 64) + -0.1860 ( 67) -0.2398 ( 68) 0.2451 ( 74) 0.2334 ( 75) 0.2249 ( 79) + -0.1590 ( 80) 0.1196 ( 82) 0.2262 ( 85) 0.1973 ( 86) -0.1301 ( 89) + -0.2361 ( 92) -0.2620 ( 93) + CRD 49= 0.1600 ( 1) -0.2711 ( 3) 0.2320 ( 7) -0.1702 ( 9) 0.2300 ( 12) + -0.2543 ( 13) 0.1500 ( 22) 0.1189 ( 24) -0.1426 ( 27) 0.1344 ( 30) + -0.1697 ( 33) -0.1021 ( 34) -0.1210 ( 40) 0.1516 ( 52) -0.1922 ( 53) + 0.1003 ( 54) -0.1129 ( 61) -0.1052 ( 62) -0.1440 ( 64) -0.1359 ( 68) + 0.1376 ( 71) -0.1849 ( 73) 0.1298 ( 74) 0.1179 ( 75) 0.1228 ( 79) + 0.2322 ( 80) -0.1274 ( 83) 0.1496 ( 84) 0.1291 ( 85) 0.2415 ( 89) + -0.1036 ( 92) -0.1533 ( 93) + CRD 50= 0.1086 ( 1) -0.3385 ( 2) 0.1630 ( 3) 0.1625 ( 4) -0.3202 ( 5) + 0.1002 ( 6) 0.1605 ( 7) -0.2040 ( 8) 0.1013 ( 9) 0.1698 ( 15) + -0.2177 ( 16) -0.1108 ( 20) 0.1070 ( 22) -0.2130 ( 23) 0.1071 ( 25) + 0.1058 ( 27) -0.2183 ( 28) 0.1108 ( 30) -0.1894 ( 31) -0.1867 ( 32) + 0.1060 ( 33) 0.1069 ( 35) -0.1207 ( 38) 0.1160 ( 39) -0.1937 ( 43) + -0.1882 ( 44) 0.1195 ( 59) -0.1047 ( 76) -0.1400 ( 81) + CRD 51= 0.1422 ( 2) 0.1249 ( 5) -0.1137 ( 10) 0.1032 ( 16) -0.2241 ( 55) + 0.1206 ( 56) -0.1717 ( 58) 0.2966 ( 59) 0.2138 ( 60) -0.1220 ( 63) + -0.2065 ( 66) 0.1205 ( 67) -0.1564 ( 68) -0.2633 ( 76) 0.2050 ( 77) + 0.2205 ( 78) -0.3503 ( 81) 0.1644 ( 90) -0.2059 ( 91) 0.1774 ( 92) + -0.1745 ( 93) + CRD 52= 0.1353 ( 1) -0.2170 ( 3) -0.3107 ( 4) 0.1592 ( 6) 0.2071 ( 7) + -0.1350 ( 9) -0.1811 ( 12) 0.2001 ( 13) -0.2244 ( 14) 0.3213 ( 15) + 0.1128 ( 22) 0.1489 ( 24) -0.1838 ( 25) 0.1788 ( 26) -0.1503 ( 27) + 0.1387 ( 29) 0.1564 ( 30) -0.1154 ( 33) -0.1470 ( 34) 0.1666 ( 35) + -0.1880 ( 39) -0.1532 ( 40) -0.1272 ( 52) 0.1430 ( 53) -0.1976 ( 71) + -0.1731 ( 80) -0.1908 ( 84) -0.1671 ( 89) + CRD 53= -0.4093 ( 10) 0.2068 ( 12) 0.2014 ( 13) 0.1827 ( 18) -0.2133 ( 21) + 0.2222 ( 36) -0.2257 ( 37) -0.1131 ( 48) -0.1136 ( 49) 0.2486 ( 50) + -0.3027 ( 51) 0.1489 ( 52) 0.1456 ( 53) -0.2588 ( 82) 0.2666 ( 83) + -0.2621 ( 87) 0.2633 ( 88) + CRD 54= 0.1719 ( 12) -0.1682 ( 13) 0.1653 ( 48) -0.1693 ( 49) 0.1224 ( 52) + -0.1191 ( 53) 0.1920 ( 62) 0.1947 ( 73) -0.4674 ( 80) 0.2254 ( 82) + 0.2316 ( 83) 0.4765 ( 84) -0.2975 ( 87) -0.2914 ( 88) + CRD 55= 0.1907 ( 54) -0.1578 ( 55) -0.1051 ( 56) -0.1235 ( 57) -0.1322 ( 59) + -0.1590 ( 60) 0.1922 ( 61) 0.1799 ( 62) -0.1824 ( 63) 0.1813 ( 64) + -0.1610 ( 65) -0.1331 ( 66) 0.2775 ( 69) 0.2985 ( 70) -0.1027 ( 73) + -0.1266 ( 78) 0.1957 ( 79) 0.2449 ( 85) 0.1368 ( 86) -0.3434 ( 90) + -0.3900 ( 91) 0.2156 ( 92) 0.1578 ( 93) + CRD 56= -0.1294 ( 56) -0.3384 ( 57) 0.2237 ( 59) 0.1371 ( 60) 0.3054 ( 65) + -0.1469 ( 66) -0.1725 ( 67) 0.1555 ( 68) 0.1364 ( 70) -0.1370 ( 73) + 0.1751 ( 74) -0.1704 ( 75) -0.2396 ( 76) -0.1172 ( 78) -0.1663 ( 85) + 0.2454 ( 86) -0.1512 ( 91) -0.3614 ( 92) 0.3914 ( 93) + CRD 57= 0.3355 ( 56) -0.2212 ( 57) -0.2313 ( 59) -0.1160 ( 62) -0.3193 ( 63) + 0.2364 ( 65) -0.2985 ( 69) 0.2665 ( 70) 0.1764 ( 73) 0.2459 ( 76) + 0.1034 ( 77) 0.2606 ( 85) -0.3105 ( 86) 0.2157 ( 90) -0.1999 ( 91) + -0.1787 ( 92) 0.1687 ( 93) + + THE DETERMINANT OF THE G MATRIX IS 10**( -39) + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 133 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18% + + + ----------------------------- + STATIONARY POINT LOCATION RUN + ----------------------------- + + OBTAINING INITIAL HESSIAN, HESS=GUESS + DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS + 1 0.3468 2 0.4681 3 0.4743 4 0.4722 5 0.4787 + 6 0.3487 7 0.4790 8 0.3481 9 0.3483 10 0.3433 + 11 0.3897 12 0.3447 13 0.3444 14 0.4007 15 0.4715 + 16 0.3840 17 0.5428 18 0.5374 19 0.3459 20 0.4258 + 21 0.3892 22 0.2323 23 0.2685 24 0.2609 25 0.2673 + 26 0.2543 27 0.2689 28 0.2677 29 0.2326 30 0.2676 + 31 0.2322 32 0.2326 33 0.2326 34 0.2327 35 0.2683 + 36 0.2478 37 0.2598 38 0.2613 39 0.2543 40 0.2317 + 41 0.2521 42 0.2424 43 0.2612 44 0.2322 45 0.2583 + 46 0.2545 47 0.2183 48 0.2257 49 0.2258 50 0.2256 + 51 0.2031 52 0.2030 53 0.2031 54 0.2500 55 0.2500 + 56 0.2500 57 0.2500 58 0.2500 59 0.2500 60 0.2500 + 61 0.2500 62 0.2500 63 0.2500 64 0.2500 65 0.2500 + 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 + 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 + 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 + 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 + 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 + 91 0.2500 92 0.2500 93 0.2500 + TRANSFORMING HESSIAN TO SYMMETRY COORDINATES + + PARAMETERS CONTROLLING GEOMETRY SEARCH ARE + METHOD =QA UPHESS =BFGS + NNEG = 0 NFRZ = 0 + NSTEP = 500 IFOLOW = 1 + HESS =GUESS RESTAR = F + IHREP = 0 HSSEND = F + NPRT = 0 NPUN = 0 + OPTTOL = 1.000E-04 RMIN = 1.500E-03 + RMAX = 1.000E-01 RLIM = 7.000E-02 + DXMAX = 3.000E-01 PURIFY = F + MOVIE = F TRUPD = T + TRMAX = 5.000E-01 TRMIN = 5.000E-02 + ITBMAT = 5 STPT = F + STSTEP = 1.000E-02 PROJCT= T + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 38.46% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 165193 WORDS. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 47 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A 32=A 33=A 34=A + 35=A 36=A 37=A 38=A 39=A 40=A 41=A + 42=A 43=A 44=A 45=A 46=A 47=A 48=A + 49=A 50=A 51=A 52=A 53=A 54=A 55=A + 56=A 57=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 44.44% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 45.00% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 782.6612221314 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + MEMORY REQUIRED FOR RHF ITERS= 884233 WORDS. + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + SCHWARZ INEQUALITY OVERHEAD: 8538 INTEGRALS, T= 0.00 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + EXCHANGE FUNCTIONAL =B88&HFX + CORRELATION FUNCTIONAL=LYP88&VWN5 + DFT THRESHOLD =.657E-08 + GRID CHANGE THRESHOLD =.300E-03 + FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: + SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- + ON ATOM NUMBER 14 HAS RADIAL NORMALIZATION= 1.000000 + LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6716600000 OF TYPE -S- + ON ATOM NUMBER 8 HAS RADIAL NORMALIZATION= 1.000000 + DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -643.0646765459 -643.0646765459 0.519810212 0.434343275 0.000000000 1.000000000 26088925 592124 + 2 1 0 -644.4022803278 -1.3376037819 0.229366745 0.203111530 0.000000000 1.000000000 26066739 601996 + 3 2 0 -644.5401755916 -0.1378952638 0.110295372 0.142760327 0.000000000 1.000000000 25946043 625857 + 4 3 0 -644.6586922820 -0.1185166904 0.016067458 0.015613324 0.000000000 1.000000000 25718259 649584 + 5 4 0 -644.6608334120 -0.0021411300 0.005408289 0.005964815 0.000000000 1.000000000 25059797 682514 + 6 5 0 -644.6611435155 -0.0003101035 0.002476560 0.002218070 0.000000000 1.000000000 24238184 716104 + CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. + * * * INITIATING DIIS PROCEDURE * * * + 7 6 0 -648.0782363740 -3.4170928585 0.185710572 0.066585539 26092461 590959 + 8 7 0 -648.1185933955 -0.0403570214 0.075385962 0.033489046 25968570 621356 + 9 8 0 -648.1184499035 0.0001434920 0.052978538 0.044061050 25664762 650555 + 10 9 0 -648.1336036989 -0.0151537955 0.015336042 0.022135205 25411555 668279 + 11 10 0 -648.1352568787 -0.0016531798 0.005073184 0.005349714 24843364 692567 + 12 11 0 -648.1353949167 -0.0001380380 0.000850055 0.000587763 23767694 732905 + 13 12 0 -648.1353969308 -0.0000020140 0.000288584 0.000351523 22477928 767421 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 14 13 0 -648.1373630183 -0.0019660875 0.003408342 0.001619328 26102922 587036 + 15 14 0 -648.1374070639 -0.0000440456 0.001899225 0.000856146 24189677 718468 + 16 15 0 -648.1374031667 0.0000038972 0.000886974 0.001617071 22836379 762209 + 17 16 0 -648.1374107750 -0.0000076084 0.000277685 0.000211676 22243505 779103 + 18 17 0 -648.1374111049 -0.0000003298 0.000065418 0.000077765 20705140 819278 + 19 18 0 -648.1374111371 -0.0000000323 0.000015237 0.000014024 19181345 854109 + 20 19 0 -648.1374111396 -0.0000000025 0.000007912 0.000006167 17717697 885996 + + 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END OF RHF CALCULATION ...... + STEP CPU TIME = 105.68 TOTAL CPU TIME = 105.8 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.1 SECONDS, CPU UTILIZATION IS 99.72% + + --------------------------------------------------------------------- + PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX + --------------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -2436.3353648515 + TWO ELECTRON ENERGY = 1005.5367315806 + NUCLEAR REPULSION ENERGY = 782.6612221314 + ------------------ + TOTAL ENERGY = -648.1374111396 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1005.5367315806 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3081.4837821435 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 782.6612221314 + ------------------ + TOTAL POTENTIAL ENERGY = -1293.2858284316 + TOTAL KINETIC ENERGY = 645.1484172920 + VIRIAL RATIO (V/T) = 2.0046330329 + + 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1.02555 0.74368 + 79 O 9 X 0.60625 0.70480 + 80 O 9 Y 0.54421 0.60220 + 81 O 9 Z 0.42697 0.58214 + 82 O 10 S 1.99738 1.99367 + 83 O 10 S 0.91007 0.88856 + 84 O 10 X 0.91132 0.86834 + 85 O 10 Y 0.94953 0.89092 + 86 O 10 Z 1.07061 1.03699 + 87 O 10 S 1.01678 0.70439 + 88 O 10 X 0.48079 0.58409 + 89 O 10 Y 0.50736 0.60837 + 90 O 10 Z 0.69272 0.73241 + 91 C 11 S 1.99640 1.98442 + 92 C 11 S 0.75495 0.55844 + 93 C 11 X 0.67990 0.61610 + 94 C 11 Y 0.77414 0.70042 + 95 C 11 Z 0.57648 0.51435 + 96 C 11 S 0.19903 0.34646 + 97 C 11 X 0.10259 0.32252 + 98 C 11 Y 0.24428 0.35620 + 99 C 11 Z 0.27337 0.36516 + 100 C 12 S 1.99644 1.98485 + 101 C 12 S 0.75360 0.56828 + 102 C 12 X 0.74018 0.67270 + 103 C 12 Y 0.53608 0.47943 + 104 C 12 Z 0.70335 0.63824 + 105 C 12 S 0.25971 0.35856 + 106 C 12 X 0.19797 0.34572 + 107 C 12 Y 0.27927 0.35513 + 108 C 12 Z 0.03222 0.33267 + 109 O 13 S 1.99750 1.99357 + 110 O 13 S 0.90459 0.88285 + 111 O 13 X 0.84377 0.79356 + 112 O 13 Y 1.09534 1.06099 + 113 O 13 Z 0.97212 0.93457 + 114 O 13 S 1.04863 0.67031 + 115 O 13 X 0.42607 0.51549 + 116 O 13 Y 0.65168 0.70086 + 117 O 13 Z 0.57219 0.65493 + 118 H 14 S 0.49263 0.45973 + 119 H 14 S 0.12119 0.23700 + 120 H 15 S 0.53305 0.50183 + 121 H 15 S 0.28913 0.35467 + 122 H 16 S 0.53779 0.50477 + 123 H 16 S 0.31593 0.36246 + 124 H 17 S 0.54064 0.51020 + 125 H 17 S 0.31947 0.36511 + 126 H 18 S 0.54108 0.51041 + 127 H 18 S 0.31504 0.36382 + 128 H 19 S 0.52606 0.49924 + 129 H 19 S 0.28768 0.35497 + 130 H 20 S 0.52960 0.50583 + 131 H 20 S 0.29837 0.36044 + 132 H 21 S 0.52829 0.50128 + 133 H 21 S 0.29688 0.35808 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.0744405 + 2 -0.0474673 5.0190834 + 3 0.4579810 -0.0469674 4.9565223 + 4 -0.0373332 0.4882485 0.5174643 4.9164312 + 5 0.0000101 -0.0001922 -0.0000004 0.0000084 5.3470760 + 6 0.4465568 -0.0562409 -0.0310560 -0.0327002 0.0000636 + 7 -0.0294893 0.4823459 -0.0422373 -0.0256036 0.0027068 + 8 0.0082714 -0.0000265 0.0009529 -0.0000224 -0.0000009 + 9 -0.0001673 0.0006935 0.0000145 -0.0000624 -0.1030043 + 10 0.0038444 0.0002604 -0.0000581 -0.0000112 -0.0017484 + 11 -0.0536087 0.0086382 0.0138573 -0.0011942 -0.0004358 + 12 0.0001957 -0.0106361 0.0000258 0.0000597 0.2765058 + 13 0.0041986 -0.0703808 -0.0001193 0.0047689 -0.1257414 + 14 -0.0002015 0.0000049 0.0000007 0.0000007 -0.0000296 + 15 0.3557321 0.0007229 -0.0347389 0.0040056 -0.0000001 + 16 0.0003006 0.3536847 0.0045973 -0.0329495 -0.0002328 + 17 -0.0299204 0.0042120 0.3558315 -0.0351297 0.0000000 + 18 0.0044316 -0.0275543 -0.0339150 0.3503866 -0.0000001 + 19 -0.0000003 -0.0000150 0.0000000 -0.0000001 0.3522722 + 20 -0.0000002 0.0000072 0.0000000 -0.0000001 0.3580740 + 21 -0.0000003 0.0000687 0.0000000 0.0000001 0.3511376 + + 6 7 8 9 10 + + 6 5.5251026 + 7 0.3656376 4.8929500 + 8 -0.1385915 0.0018618 8.0774508 + 9 -0.0007668 0.0034431 0.0000016 8.0520078 + 10 -0.1360943 0.0033923 -0.1366178 -0.0008844 8.4155602 + 11 0.0216423 -0.0364215 0.5646375 0.0007580 0.1605886 + 12 -0.0111793 -0.0121804 -0.0000037 0.5199289 0.0044088 + 13 -0.0752894 0.1940486 -0.0000092 -0.0878433 -0.0080427 + 14 0.0164900 -0.0006101 0.0084984 -0.0000117 0.2288175 + 15 -0.0314647 0.0032826 0.0082356 -0.0000006 0.0003831 + 16 0.0055361 -0.0338679 0.0000003 -0.0001757 0.0000039 + 17 0.0038689 0.0009646 0.0000009 0.0000000 0.0000003 + 18 0.0006626 0.0038414 -0.0000000 -0.0000003 -0.0000000 + 19 0.0000303 0.0000290 0.0000022 0.0017110 0.0027027 + 20 0.0000044 -0.0001162 0.0000000 0.0033655 0.0000201 + 21 -0.0000256 -0.0000040 0.0000000 0.0017497 0.0000283 + + 11 12 13 14 15 + + 11 4.9597418 + 12 -0.0000202 4.7082558 + 13 -0.0122092 0.0965092 8.5837278 + 14 -0.0186573 0.0000068 0.0004454 0.3790638 + 15 -0.0061018 -0.0000095 -0.0000372 -0.0000039 0.5259832 + 16 -0.0000650 0.0000011 -0.0023563 -0.0000003 0.0000105 + 17 -0.0001699 0.0000000 0.0000014 -0.0000001 -0.0036553 + 18 0.0000009 -0.0000115 -0.0000653 0.0000000 -0.0001624 + 19 0.0001281 -0.0219471 0.0027107 0.0000033 -0.0000000 + 20 0.0000065 -0.0291012 0.0040205 0.0000025 0.0000000 + 21 0.0000131 -0.0219973 0.0035386 -0.0000003 0.0000000 + + 16 17 18 19 20 + + 16 0.5636412 + 17 -0.0001635 0.5682831 + 18 -0.0042922 -0.0040141 0.5668052 + 19 0.0000021 -0.0000000 0.0000000 0.5195778 + 20 0.0000039 -0.0000000 0.0000000 -0.0245672 0.5411618 + 21 0.0000392 -0.0000000 -0.0000000 -0.0188993 -0.0249172 + + 21 + + 21 0.5344402 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.157774 -0.157774 6.070068 -0.070068 + 2 CARBON 6.098490 -0.098490 6.119945 -0.119945 + 3 CARBON 6.118155 -0.118155 6.114056 -0.114056 + 4 CARBON 6.116367 -0.116367 6.086893 -0.086893 + 5 CARBON 6.456469 -0.456469 6.345084 -0.345084 + 6 CARBON 5.872186 0.127814 6.083036 -0.083036 + 7 CARBON 5.773973 0.226027 5.866772 0.133228 + 8 OXYGEN 8.394641 -0.394641 8.286844 -0.286844 + 9 OXYGEN 8.390757 -0.390757 8.262936 -0.262936 + 10 OXYGEN 8.536554 -0.536554 8.307741 -0.307741 + 11 CARBON 5.601129 0.398871 5.764068 0.235932 + 12 CARBON 5.498811 0.501189 5.735588 0.264412 + 13 OXYGEN 8.511876 -0.511876 8.207127 -0.207127 + 14 HYDROGEN 0.613819 0.386181 0.696722 0.303278 + 15 HYDROGEN 0.822181 0.177819 0.856503 0.143497 + 16 HYDROGEN 0.853718 0.146282 0.867225 0.132775 + 17 HYDROGEN 0.860110 0.139890 0.875311 0.124689 + 18 HYDROGEN 0.856113 0.143887 0.874222 0.125778 + 19 HYDROGEN 0.813740 0.186260 0.854215 0.145785 + 20 HYDROGEN 0.827964 0.172036 0.866277 0.133723 + 21 HYDROGEN 0.825171 0.174829 0.859366 0.140634 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.789 0.096 1 3 1.398 1.436 1 6 1.405 1.372 + 1 15 1.089 0.913 2 4 1.394 1.430 2 7 1.401 1.411 + 2 16 1.087 0.924 3 4 1.393 1.427 3 7 2.786 0.091 + 3 17 1.087 0.931 4 6 2.817 0.090 4 18 1.087 0.928 + 5 12 1.499 0.948 5 19 1.093 0.929 5 20 1.095 0.944 + 5 21 1.092 0.932 6 7 1.401 1.330 6 11 1.485 0.921 + 7 13 1.397 0.824 8 11 1.219 1.883 9 12 1.224 1.914 + 9 13 2.340 0.074 10 11 1.344 1.001 10 14 0.981 0.776 + 12 13 1.390 0.897 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.891 3.891 0.000 + 2 CARBON 3.857 3.857 0.000 + 3 CARBON 3.868 3.868 0.000 + 4 CARBON 3.888 3.888 0.000 + 5 CARBON 3.731 3.731 0.000 + 6 CARBON 3.686 3.686 -0.000 + 7 CARBON 3.783 3.783 0.000 + 8 OXYGEN 2.055 2.055 0.000 + 9 OXYGEN 2.044 2.044 -0.000 + 10 OXYGEN 1.832 1.832 0.000 + 11 CARBON 3.884 3.884 0.000 + 12 CARBON 3.804 3.804 -0.000 + 13 OXYGEN 1.797 1.797 0.000 + 14 HYDROGEN 0.842 0.842 0.000 + 15 HYDROGEN 0.942 0.942 0.000 + 16 HYDROGEN 0.943 0.943 0.000 + 17 HYDROGEN 0.943 0.943 0.000 + 18 HYDROGEN 0.940 0.940 0.000 + 19 HYDROGEN 0.933 0.933 -0.000 + 20 HYDROGEN 0.936 0.936 -0.000 + 21 HYDROGEN 0.934 0.934 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.418268 1.212047 -2.041716 2.410935 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 105.8 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.1 SECONDS, CPU UTILIZATION IS 99.72% + + BEGINNING ONE ELECTRON GRADIENT... + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 106.0 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.3 SECONDS, CPU UTILIZATION IS 99.72% + + ---------------------- + GRADIENT OF THE ENERGY + ---------------------- + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 29.97 TOTAL CPU TIME = 136.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 136.4 SECONDS, CPU UTILIZATION IS 99.71% + THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 167070 BLOCKS. + THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 402054 + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.72% + + NSERCH= 0 ENERGY= -648.1374111 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0094603 -0.0042324 -0.0001602 + 2 CARBON 6.0 0.0006468 0.0002742 -0.0009484 + 3 CARBON 6.0 -0.0039749 0.0063634 -0.0033796 + 4 CARBON 6.0 -0.0013137 -0.0042302 0.0016483 + 5 CARBON 6.0 0.0052735 -0.0014297 -0.0078959 + 6 CARBON 6.0 -0.0018026 0.0079957 -0.0028891 + 7 CARBON 6.0 -0.0230451 -0.0088401 0.0135248 + 8 OXYGEN 8.0 -0.0215734 0.0259865 -0.0144709 + 9 OXYGEN 8.0 -0.0142329 0.0006060 0.0001366 + 10 OXYGEN 8.0 0.0240809 0.0071882 0.0024116 + 11 CARBON 6.0 -0.0134099 -0.0374288 0.0091126 + 12 CARBON 6.0 0.0397477 0.0012138 0.0007278 + 13 OXYGEN 8.0 -0.0038855 -0.0032537 -0.0109019 + 14 HYDROGEN 1.0 0.0128287 0.0038935 0.0022076 + 15 HYDROGEN 1.0 0.0061028 -0.0003951 0.0014979 + 16 HYDROGEN 1.0 0.0021631 0.0034335 -0.0008732 + 17 HYDROGEN 1.0 0.0018072 0.0007284 0.0001573 + 18 HYDROGEN 1.0 0.0012586 0.0008363 0.0000989 + 19 HYDROGEN 1.0 -0.0005800 -0.0009301 0.0047435 + 20 HYDROGEN 1.0 -0.0019593 -0.0003363 0.0010748 + 21 HYDROGEN 1.0 0.0013284 0.0025569 0.0041775 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9433677 -0.0084820 + 2 SYM.CRD. 1.1092306 -0.0302029 + 3 SYM.CRD. -0.1473448 -0.0131669 + 4 SYM.CRD. -0.7124582 0.0044118 + 5 SYM.CRD. 1.5269587 -0.0205021 + 6 SYM.CRD. -3.0264106 0.0135863 + 7 SYM.CRD. 0.4583029 -0.0054625 + 8 SYM.CRD. 1.3010211 0.0037220 + 9 SYM.CRD. 1.5152484 -0.0358170 + 10 SYM.CRD. 0.8180426 -0.0036692 + 11 SYM.CRD. 0.0525148 -0.0161590 + 12 SYM.CRD. -0.4774861 -0.0083258 + 13 SYM.CRD. -2.8371749 0.0112524 + 14 SYM.CRD. 0.1894614 -0.0000252 + 15 SYM.CRD. 1.4581079 -0.0009365 + 16 SYM.CRD. 1.6577277 -0.0000061 + 17 SYM.CRD. 0.2436969 0.0035238 + 18 SYM.CRD. -0.1971017 0.0017383 + 19 SYM.CRD. 0.8534930 0.0057869 + 20 SYM.CRD. -1.3882406 0.0008149 + 21 SYM.CRD. -0.7731328 -0.0076467 + 22 SYM.CRD. 1.4417499 0.0041376 + 23 SYM.CRD. -2.4609509 0.0079460 + 24 SYM.CRD. 0.4779771 0.0069681 + 25 SYM.CRD. -0.0194210 0.0033509 + 26 SYM.CRD. 0.5325260 -0.0010758 + 27 SYM.CRD. 1.6259055 0.0068546 + 28 SYM.CRD. 0.7106795 -0.0209652 + 29 SYM.CRD. -0.2928565 0.0318728 + 30 SYM.CRD. -0.0265478 0.0036682 + 31 SYM.CRD. 0.4950533 0.0047959 + 32 SYM.CRD. -0.2533233 -0.0057695 + 33 SYM.CRD. 0.3174343 -0.0038741 + 34 SYM.CRD. 0.0072023 -0.0094452 + 35 SYM.CRD. -0.7603880 0.0165477 + 36 SYM.CRD. 0.4250968 -0.0052338 + 37 SYM.CRD. -0.1853518 -0.0117047 + 38 SYM.CRD. 0.2693323 0.0005414 + 39 SYM.CRD. -0.9126615 0.0022769 + 40 SYM.CRD. -0.0273998 0.0124815 + 41 SYM.CRD. -0.3408745 -0.0083445 + 42 SYM.CRD. -0.0429802 0.0008642 + 43 SYM.CRD. -0.0990371 0.0077404 + 44 SYM.CRD. 0.2671841 0.0042669 + 45 SYM.CRD. 0.2479125 0.0126327 + 46 SYM.CRD. 0.3263950 0.0043663 + 47 SYM.CRD. 0.1421613 -0.0107841 + 48 SYM.CRD. 2.0950631 -0.0027892 + 49 SYM.CRD. 1.3224431 -0.0067151 + 50 SYM.CRD. -0.4229644 0.0049337 + 51 SYM.CRD. -0.7638649 0.0003792 + 52 SYM.CRD. -0.2032703 -0.0092856 + 53 SYM.CRD. 0.6894408 -0.0039767 + 54 SYM.CRD. -0.3303814 -0.0010728 + 55 SYM.CRD. 0.2357950 -0.0030191 + 56 SYM.CRD. 0.3066330 -0.0008236 + 57 SYM.CRD. 0.0223483 0.0023276 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0397372 RMS GRADIENT = 0.0105721 + + NSERCH: 0 E= -648.1374111396 GRAD. MAX= 0.0397372 R.M.S.= 0.0105721 + + FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.266702 + RADIUS OF STEP TAKEN= 0.26670 CURRENT TRUST RADIUS= 0.30000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00960479 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002362 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 1.10930 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616521 + CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235195 + CARBON 6.0 -3.7020182904 1.0486856284 -0.0639957199 + CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 + CARBON 6.0 0.0461687883 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385401 -2.5650291629 0.9094456425 + OXYGEN 8.0 -1.9522089196 1.4368618287 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627511 0.2092653115 + CARBON 6.0 0.0948128168 -1.5881914147 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445028 0.4585592876 + OXYGEN 8.0 -1.3617927871 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563851 -2.5993494855 0.4522995102 + HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 + HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 + HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 + HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 + HYDROGEN 1.0 -3.8778228901 0.0433543449 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695399 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507990 -0.8545746885 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0470935 1.0832753 + 2 STRETCH 1 6 2.6588985 1.4070286 + 3 STRETCH 1 3 2.6352090 1.3944926 + 4 STRETCH 2 7 2.6385135 1.3962413 + 5 STRETCH 2 4 2.6416727 1.3979131 + 6 STRETCH 2 16 2.0475599 1.0835221 + 7 STRETCH 3 4 2.6456880 1.4000379 + 8 STRETCH 3 17 2.0496920 1.0846504 + 9 STRETCH 4 18 2.0506234 1.0851432 + 10 STRETCH 5 20 2.0627745 1.0915733 + 11 STRETCH 5 12 2.8446960 1.5053484 + 12 STRETCH 5 21 2.0688308 1.0947782 + 13 STRETCH 5 19 2.0668400 1.0937247 + 14 STRETCH 6 11 2.8079323 1.4858939 + 15 STRETCH 6 7 2.6620084 1.4086743 + 16 STRETCH 7 13 2.7005830 1.4290871 + 17 STRETCH 8 11 2.3703915 1.2543573 + 18 STRETCH 9 12 2.3210247 1.2282335 + 19 STRETCH 10 14 1.8705337 0.9898439 + 20 STRETCH 10 11 2.6279008 1.3906253 + 21 STRETCH 12 13 2.6629500 1.4091725 + 22 BEND 1 3 17 2.0926398 119.8994274 + 23 BEND 1 3 4 2.0887283 119.6753158 + 24 BEND 1 6 11 2.0194530 115.7061340 + 25 BEND 1 6 7 2.0632879 118.2176889 + 26 BEND 2 7 13 2.0401585 116.8924716 + 27 BEND 2 4 3 2.0927712 119.9069578 + 28 BEND 2 7 6 2.1067734 120.7092246 + 29 BEND 2 4 18 2.0920202 119.8639254 + 30 BEND 3 1 6 2.1169981 121.2950576 + 31 BEND 3 1 15 2.0941348 119.9850854 + 32 BEND 3 4 18 2.0983921 120.2290094 + 33 BEND 4 3 17 2.1018168 120.4252315 + 34 BEND 4 2 16 2.1051937 120.6187122 + 35 BEND 4 2 7 2.0975532 120.1809447 + 36 BEND 5 12 13 1.9323244 110.7140349 + 37 BEND 5 12 9 2.2145801 126.8860952 + 38 BEND 6 11 8 2.1511691 123.2529115 + 39 BEND 6 7 13 2.1352859 122.3428707 + 40 BEND 6 1 15 2.0720515 118.7198044 + 41 BEND 6 11 10 2.0248481 116.0152490 + 42 BEND 7 13 12 2.1292967 121.9997156 + 43 BEND 7 6 11 2.2004312 126.0754226 + 44 BEND 7 2 16 2.0804222 119.1994137 + 45 BEND 8 11 10 2.1071289 120.7295947 + 46 BEND 9 12 13 2.1362621 122.3987995 + 47 BEND 11 10 14 1.9035656 109.0662732 + 48 BEND 12 5 19 1.9172080 109.8479259 + 49 BEND 12 5 21 1.9290351 110.5255720 + 50 BEND 12 5 20 1.9038292 109.0813796 + 51 BEND 19 5 21 1.9116087 109.5271130 + 52 BEND 19 5 20 1.9027509 109.0195941 + 53 BEND 20 5 21 1.8990934 108.8100340 + 54 TORSION 1 6 7 13 3.1176563 178.6285455 + 55 TORSION 1 3 4 18 -3.1384961 -179.8225810 + 56 TORSION 1 6 7 2 0.0248043 1.4211790 + 57 TORSION 1 3 4 2 0.0051797 0.2967745 + 58 TORSION 1 6 11 10 -3.0830917 -176.6481425 + 59 TORSION 1 6 11 8 0.0490338 2.8094283 + 60 TORSION 2 7 6 11 -3.1110160 -178.2480883 + 61 TORSION 2 4 3 17 -3.1374227 -179.7610815 + 62 TORSION 2 7 13 12 -1.6896900 -96.8121080 + 63 TORSION 3 1 6 7 -0.0117354 -0.6723879 + 64 TORSION 3 4 2 16 -3.1399302 -179.9047486 + 65 TORSION 3 4 2 7 0.0078321 0.4487449 + 66 TORSION 3 1 6 11 3.1246793 179.0309386 + 67 TORSION 4 2 7 13 -3.1185775 -178.6813304 + 68 TORSION 4 3 1 15 3.1370407 179.7391927 + 69 TORSION 4 2 7 6 -0.0231553 -1.3267022 + 70 TORSION 4 3 1 6 -0.0030758 -0.1762304 + 71 TORSION 5 12 13 7 -3.0995727 -177.5924315 + 72 TORSION 6 11 10 14 3.1406117 179.9437980 + 73 TORSION 6 7 13 12 1.4988884 85.8799778 + 74 TORSION 6 7 2 16 3.1245197 179.0217895 + 75 TORSION 6 1 3 17 3.1395213 179.8813180 + 76 TORSION 7 6 11 10 0.0528559 3.0284195 + 77 TORSION 7 6 11 8 -3.0982039 -177.5140097 + 78 TORSION 7 2 4 18 -3.1316851 -179.4323386 + 79 TORSION 7 6 1 15 3.1313152 179.4111451 + 80 TORSION 7 13 12 9 0.0481714 2.7600208 + 81 TORSION 8 11 10 14 0.0082293 0.4715047 + 82 TORSION 9 12 5 19 -2.1123595 -121.0292850 + 83 TORSION 9 12 5 21 2.0594937 118.0002971 + 84 TORSION 9 12 5 20 -0.0277732 -1.5912857 + 85 TORSION 11 6 1 15 -0.0154554 -0.8855285 + 86 TORSION 11 6 7 13 -0.0181640 -1.0407218 + 87 TORSION 13 12 5 19 1.0357269 59.3427807 + 88 TORSION 13 12 5 21 -1.0756052 -61.6276371 + 89 TORSION 13 12 5 20 3.1203133 178.7807800 + 90 TORSION 13 7 2 16 0.0290975 1.6671614 + 91 TORSION 15 1 3 17 -0.0035475 -0.2032589 + 92 TORSION 16 2 4 18 0.0037379 0.2141679 + 93 TORSION 17 3 4 18 0.0020868 0.1195630 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874262 * 1.3944926 * 2.4161673 * 5.9595037 + 2 CARB 2.7874262 * 0.0000000 2.4219602 * 1.3979131 * 4.5955325 + 3 CARB 1.3944926 * 2.4219602 * 0.0000000 1.4000379 * 6.5218534 + 4 CARB 2.4161673 * 1.3979131 * 1.4000379 * 0.0000000 5.9414027 + 5 CARB 5.9595037 4.5955325 6.5218534 5.9414027 0.0000000 + 6 CARB 1.4070286 * 2.4377694 * 2.4418717 * 2.8185418 * 4.6193285 + 7 CARB 2.4162792 * 1.3962413 * 2.7979220 * 2.4220119 * 3.7610384 + 8 OXYG 2.7931669 * 4.8510154 4.1874893 5.0425419 5.8074053 + 9 OXYG 4.5645553 3.5492133 5.0401309 4.6120144 2.4482996 * + 10 OXYG 3.6953473 4.3217531 4.8776568 5.1288050 3.6728861 + 11 CARB 2.4497574 * 3.8399857 3.7561016 4.3001422 4.6519356 + 12 CARB 4.6119117 3.3486051 5.1325497 4.6141695 1.5053484 * + 13 OXYG 3.7476560 2.4076635 * 4.2253116 3.7015644 2.3984292 * + 14 HYDR 4.3989493 5.2989885 5.6728732 6.0461836 4.2539553 + 15 HYDR 1.0832753 * 3.8706887 2.1512864 * 3.3991871 6.7271895 + 16 HYDR 3.8708834 1.0835221 * 3.4083029 2.1612709 * 4.4279597 + 17 HYDR 2.1515139 * 3.4077467 1.0846504 * 2.1620829 * 7.5986312 + 18 HYDR 3.4016825 2.1546203 * 2.1604141 * 1.0851432 * 6.6984712 + 19 HYDR 6.0452843 5.0439097 6.7782216 6.3529187 1.0937247 * + 20 HYDR 6.6836597 5.3906961 7.2588170 6.6971494 1.0915733 * + 21 HYDR 6.4172292 4.6387256 6.8027690 6.0328382 1.0947782 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4070286 * 2.4162792 * 2.7931669 * 4.5645553 3.6953473 + 2 CARB 2.4377694 * 1.3962413 * 4.8510154 3.5492133 4.3217531 + 3 CARB 2.4418717 * 2.7979220 * 4.1874893 5.0401309 4.8776568 + 4 CARB 2.8185418 * 2.4220119 * 5.0425419 4.6120144 5.1288050 + 5 CARB 4.6193285 3.7610384 5.8074053 2.4482996 * 3.6728861 + 6 CARB 0.0000000 1.4086743 * 2.4135689 * 3.4931369 2.4401515 * + 7 CARB 1.4086743 * 0.0000000 3.7151305 2.8304905 * 2.9281244 * + 8 OXYG 2.4135689 * 3.7151305 0.0000000 4.8721625 2.2999830 * + 9 OXYG 3.4931369 2.8304905 * 4.8721625 0.0000000 3.4909792 + 10 OXYG 2.4401515 * 2.9281244 * 2.2999830 * 3.4909792 0.0000000 + 11 CARB 1.4858939 * 2.5801810 * 1.2543573 * 3.8283714 1.3906253 * + 12 CARB 3.3499047 2.4824131 * 4.8201450 1.2282335 * 3.0331507 + 13 OXYG 2.4860868 * 1.4290871 * 4.3012766 2.3128065 * 2.6922088 * + 14 HYDR 3.2792419 3.9083897 2.3592629 * 4.2141222 0.9898439 * + 15 HYDR 2.1489652 * 3.3953570 2.4193268 * 5.3109268 3.9816151 + 16 HYDR 3.4123457 2.1446697 * 5.8117400 3.6788454 4.9723851 + 17 HYDR 3.4203067 3.8825360 4.8104839 6.0266279 5.8194379 + 18 HYDR 3.9036758 3.4035944 6.1010266 5.3831445 6.1939142 + 19 HYDR 4.6461484 4.0128785 5.4756909 3.1460850 3.2015838 + 20 HYDR 5.3734566 4.5892045 6.3958284 2.6000296 * 4.3214253 + 21 HYDR 5.1323594 4.0610373 6.5820532 3.1400768 4.4718859 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4497574 * 4.6119117 3.7476560 4.3989493 1.0832753 * + 2 CARB 3.8399857 3.3486051 2.4076635 * 5.2989885 3.8706887 + 3 CARB 3.7561016 5.1325497 4.2253116 5.6728732 2.1512864 * + 4 CARB 4.3001422 4.6141695 3.7015644 6.0461836 3.3991871 + 5 CARB 4.6519356 1.5053484 * 2.3984292 * 4.2539553 6.7271895 + 6 CARB 1.4858939 * 3.3499047 2.4860868 * 3.2792419 2.1489652 * + 7 CARB 2.5801810 * 2.4824131 * 1.4290871 * 3.9083897 3.3953570 + 8 OXYG 1.2543573 * 4.8201450 4.3012766 2.3592629 * 2.4193268 * + 9 OXYG 3.8283714 1.2282335 * 2.3128065 * 4.2141222 5.3109268 + 10 OXYG 1.3906253 * 3.0331507 2.6922088 * 0.9898439 * 3.9816151 + 11 CARB 0.0000000 3.6370179 3.0482673 1.9526726 * 2.6013679 * + 12 CARB 3.6370179 0.0000000 1.4091725 * 3.8216611 5.4164911 + 13 OXYG 3.0482673 1.4091725 * 0.0000000 3.6380064 4.6276119 + 14 HYDR 1.9526726 * 3.8216611 3.6380064 0.0000000 4.4832190 + 15 HYDR 2.6013679 * 5.4164911 4.6276119 4.4832190 0.0000000 + 16 HYDR 4.7193799 3.3799438 2.5923619 * 5.9621552 4.9541219 + 17 HYDR 4.6012120 6.1935389 5.3099008 6.5495722 2.4765646 * + 18 HYDR 5.3849417 5.4198668 4.5615787 7.1216286 4.2991429 + 19 HYDR 4.3908581 2.1401682 * 2.6559477 * 3.6209258 6.7078558 + 20 HYDR 5.3187775 2.1288411 * 3.3306034 4.7750838 7.4080972 + 21 HYDR 5.3721556 2.1494861 * 2.6842063 * 5.1209511 7.2779143 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8708834 2.1515139 * 3.4016825 6.0452843 6.6836597 + 2 CARB 1.0835221 * 3.4077467 2.1546203 * 5.0439097 5.3906961 + 3 CARB 3.4083029 1.0846504 * 2.1604141 * 6.7782216 7.2588170 + 4 CARB 2.1612709 * 2.1620829 * 1.0851432 * 6.3529187 6.6971494 + 5 CARB 4.4279597 7.5986312 6.6984712 1.0937247 * 1.0915733 * + 6 CARB 3.4123457 3.4203067 3.9036758 4.6461484 5.3734566 + 7 CARB 2.1446697 * 3.8825360 3.4035944 4.0128785 4.5892045 + 8 OXYG 5.8117400 4.8104839 6.1010266 5.4756909 6.3958284 + 9 OXYG 3.6788454 6.0266279 5.3831445 3.1460850 2.6000296 * + 10 OXYG 4.9723851 5.8194379 6.1939142 3.2015838 4.3214253 + 11 CARB 4.7193799 4.6012120 5.3849417 4.3908581 5.3187775 + 12 CARB 3.3799438 6.1935389 5.4198668 2.1401682 * 2.1288411 * + 13 OXYG 2.5923619 * 5.3099008 4.5615787 2.6559477 * 3.3306034 + 14 HYDR 5.9621552 6.5495722 7.1216286 3.6209258 4.7750838 + 15 HYDR 4.9541219 2.4765646 * 4.2991429 6.7078558 7.4080972 + 16 HYDR 0.0000000 4.3103121 2.4901308 * 5.0185790 5.2027082 + 17 HYDR 4.3103121 0.0000000 2.4956448 * 7.8555532 8.3148087 + 18 HYDR 2.4901308 * 2.4956448 * 0.0000000 7.1958964 7.4293502 + 19 HYDR 5.0185790 7.8555532 7.1958964 0.0000000 1.7793024 * + 20 HYDR 5.2027082 8.3148087 7.4293502 1.7793024 * 0.0000000 + 21 HYDR 4.2381272 7.8768471 6.6671848 1.7875213 * 1.7778365 * + + 21 HYDR + + 1 CARB 6.4172292 + 2 CARB 4.6387256 + 3 CARB 6.8027690 + 4 CARB 6.0328382 + 5 CARB 1.0947782 * + 6 CARB 5.1323594 + 7 CARB 4.0610373 + 8 OXYG 6.5820532 + 9 OXYG 3.1400768 + 10 OXYG 4.4718859 + 11 CARB 5.3721556 + 12 CARB 2.1494861 * + 13 OXYG 2.6842063 * + 14 HYDR 5.1209511 + 15 HYDR 7.2779143 + 16 HYDR 4.2381272 + 17 HYDR 7.8768471 + 18 HYDR 6.6671848 + 19 HYDR 1.7875213 * + 20 HYDR 1.7778365 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.71% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.71% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1228307843 -648.1228307843 0.045045958 0.024184680 0.000000000 1.000000000 25257917 607169 + 2 1 0 -648.1411442517 -0.0183134674 0.016658211 0.006398732 0.000000000 1.000000000 24810879 674273 + 3 2 0 -648.1408612364 0.0002830153 0.012728855 0.012310865 0.000000000 1.000000000 24138275 707641 + 4 3 0 -648.1416408737 -0.0007796372 0.004675293 0.005220260 0.000000000 1.000000000 23879138 718421 + 5 4 0 -648.1417313965 -0.0000905228 0.001194263 0.000798596 0.000000000 1.000000000 22690703 757658 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1443732870 -0.0026418905 0.003267437 0.001415442 25257661 607275 + 7 6 0 -648.1444108708 -0.0000375838 0.002936502 0.000974833 23388846 736250 + 8 7 0 -648.1444039995 0.0000068713 0.001669891 0.001523826 21939795 780301 + 9 8 0 -648.1444160225 -0.0000120229 0.000258648 0.000162779 21177362 801403 + 10 9 0 -648.1444162094 -0.0000001870 0.000066905 0.000088346 19967693 832718 + 11 10 0 -648.1444162544 -0.0000000450 0.000027597 0.000025476 18944884 856394 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 75.0 SECONDS ( 6.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1444162544 AFTER 11 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.2869803583 + TOTAL ELECTRON NUMBER = 94.0002423970 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 78.69 TOTAL CPU TIME = 217.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 218.2 SECONDS, CPU UTILIZATION IS 99.79% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 217.9 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 218.4 SECONDS, CPU UTILIZATION IS 99.79% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 29.89 TOTAL CPU TIME = 247.8 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 248.2 SECONDS, CPU UTILIZATION IS 99.82% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.88 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.1 SECONDS, CPU UTILIZATION IS 99.82% + + NSERCH= 1 ENERGY= -648.1444163 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0046295 -0.0028798 0.0008714 + 2 CARBON 6.0 0.0002136 -0.0012659 -0.0006934 + 3 CARBON 6.0 0.0009124 0.0004848 -0.0003994 + 4 CARBON 6.0 0.0001532 0.0007857 0.0006860 + 5 CARBON 6.0 -0.0022486 -0.0006671 -0.0034383 + 6 CARBON 6.0 0.0062576 0.0054441 -0.0011904 + 7 CARBON 6.0 0.0099139 -0.0020665 -0.0011471 + 8 OXYGEN 8.0 0.0125648 -0.0143372 0.0077074 + 9 OXYGEN 8.0 0.0011896 0.0007852 0.0025120 + 10 OXYGEN 8.0 -0.0068908 0.0034778 -0.0035002 + 11 CARBON 6.0 -0.0042989 0.0128604 -0.0060758 + 12 CARBON 6.0 -0.0052884 0.0012615 -0.0026846 + 13 OXYGEN 8.0 -0.0049825 -0.0009941 0.0024357 + 14 HYDROGEN 1.0 -0.0038003 -0.0056218 0.0010439 + 15 HYDROGEN 1.0 0.0021678 0.0014042 0.0000738 + 16 HYDROGEN 1.0 0.0011732 0.0005515 -0.0003883 + 17 HYDROGEN 1.0 0.0001234 -0.0000659 -0.0000148 + 18 HYDROGEN 1.0 0.0004475 -0.0001556 0.0002179 + 19 HYDROGEN 1.0 -0.0010653 -0.0008093 0.0026617 + 20 HYDROGEN 1.0 -0.0011380 -0.0004248 -0.0006490 + 21 HYDROGEN 1.0 -0.0007746 0.0022327 0.0019715 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9592000 0.0065369 + 2 SYM.CRD. 1.1734980 0.0042787 + 3 SYM.CRD. -0.1238690 0.0084556 + 4 SYM.CRD. -0.7211221 -0.0006086 + 5 SYM.CRD. 1.5613960 0.0132273 + 6 SYM.CRD. -3.0487488 -0.0053985 + 7 SYM.CRD. 0.4638413 0.0060529 + 8 SYM.CRD. 1.2965221 0.0000675 + 9 SYM.CRD. 1.5761901 0.0120668 + 10 SYM.CRD. 0.8231629 0.0010292 + 11 SYM.CRD. 0.0860456 0.0022699 + 12 SYM.CRD. -0.4568730 -0.0019700 + 13 SYM.CRD. -2.8541644 -0.0021854 + 14 SYM.CRD. 0.1868739 -0.0004692 + 15 SYM.CRD. 1.4567629 0.0005463 + 16 SYM.CRD. 1.6572066 -0.0009445 + 17 SYM.CRD. 0.2333454 0.0012416 + 18 SYM.CRD. -0.2029276 -0.0016856 + 19 SYM.CRD. 0.8467419 -0.0022855 + 20 SYM.CRD. -1.3868600 0.0004132 + 21 SYM.CRD. -0.7555197 0.0017500 + 22 SYM.CRD. 1.4304494 0.0004477 + 23 SYM.CRD. -2.4755210 -0.0019153 + 24 SYM.CRD. 0.4546082 0.0017827 + 25 SYM.CRD. -0.0277363 0.0024839 + 26 SYM.CRD. 0.5330385 0.0001466 + 27 SYM.CRD. 1.6107333 -0.0011134 + 28 SYM.CRD. 0.7266156 0.0098872 + 29 SYM.CRD. -0.3300593 -0.0133478 + 30 SYM.CRD. -0.0308695 -0.0011104 + 31 SYM.CRD. 0.4715062 0.0033135 + 32 SYM.CRD. -0.2453833 -0.0004247 + 33 SYM.CRD. 0.3154393 0.0032564 + 34 SYM.CRD. 0.0177225 0.0029439 + 35 SYM.CRD. -0.7837518 -0.0091339 + 36 SYM.CRD. 0.4257417 0.0076449 + 37 SYM.CRD. -0.1575422 0.0011577 + 38 SYM.CRD. 0.2633245 0.0024302 + 39 SYM.CRD. -0.9185244 0.0010345 + 40 SYM.CRD. -0.0435026 -0.0002267 + 41 SYM.CRD. -0.3298515 0.0065316 + 42 SYM.CRD. -0.0422452 0.0022739 + 43 SYM.CRD. -0.1086337 -0.0035438 + 44 SYM.CRD. 0.2580851 -0.0028248 + 45 SYM.CRD. 0.2231772 0.0028182 + 46 SYM.CRD. 0.3132351 -0.0001211 + 47 SYM.CRD. 0.1563140 0.0024438 + 48 SYM.CRD. 2.1041200 0.0009020 + 49 SYM.CRD. 1.3330507 0.0007737 + 50 SYM.CRD. -0.4280887 0.0004245 + 51 SYM.CRD. -0.7670944 -0.0009382 + 52 SYM.CRD. -0.1911758 -0.0002764 + 53 SYM.CRD. 0.7002415 -0.0010618 + 54 SYM.CRD. -0.3291477 0.0003789 + 55 SYM.CRD. 0.2430798 0.0005465 + 56 SYM.CRD. 0.3088577 0.0005569 + 57 SYM.CRD. 0.0168783 -0.0002390 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0143290 RMS GRADIENT = 0.0041690 + + NSERCH: 1 E= -648.1444162544 GRAD. MAX= 0.0143290 R.M.S.= 0.0041690 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0070051148 + PREDICTED ENERGY CHANGE WAS -0.0104155751 RATIO= 0.673 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.065111 + RADIUS OF STEP TAKEN= 0.06511 CURRENT TRUST RADIUS= 0.26670 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00030288 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789872 + CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 + CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 + CARBON 6.0 -3.6678764558 1.0229327435 -0.0604675973 + CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 + CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 + OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 + OXYGEN 8.0 -1.9148140141 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758275 0.2091488774 + CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 + CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 + OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 + HYDROGEN 1.0 -1.5792603689 -2.5700385289 0.4533584333 + HYDROGEN 1.0 2.6172748574 -1.0759480379 0.6999936246 + HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 + HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 + HYDROGEN 1.0 2.6630429307 3.0127387914 -0.6501753481 + HYDROGEN 1.0 -3.8327196678 0.0188335828 -0.4617462317 + HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576397 + HYDROGEN 1.0 -3.8458018586 1.7579186329 -0.8518919051 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0467664 1.0831022 + 2 STRETCH 1 6 2.6611524 1.4082213 + 3 STRETCH 1 3 2.6347480 1.3942487 + 4 STRETCH 2 7 2.6351064 1.3944384 + 5 STRETCH 2 4 2.6410591 1.3975884 + 6 STRETCH 2 16 2.0473551 1.0834137 + 7 STRETCH 3 4 2.6479077 1.4012125 + 8 STRETCH 3 17 2.0492072 1.0843938 + 9 STRETCH 4 18 2.0503611 1.0850045 + 10 STRETCH 5 20 2.0621608 1.0912486 + 11 STRETCH 5 12 2.8356892 1.5005822 + 12 STRETCH 5 21 2.0685502 1.0946297 + 13 STRETCH 5 19 2.0669948 1.0938066 + 14 STRETCH 6 11 2.8000834 1.4817404 + 15 STRETCH 6 7 2.6607706 1.4080192 + 16 STRETCH 7 13 2.6750458 1.4155734 + 17 STRETCH 8 11 2.3435408 1.2401485 + 18 STRETCH 9 12 2.3171962 1.2262075 + 19 STRETCH 10 14 1.8562298 0.9822746 + 20 STRETCH 10 11 2.6110413 1.3817036 + 21 STRETCH 12 13 2.6505527 1.4026122 + 22 BEND 1 3 17 2.0922842 119.8790564 + 23 BEND 1 3 4 2.0895899 119.7246829 + 24 BEND 1 6 11 2.0251279 116.0312841 + 25 BEND 1 6 7 2.0589188 117.9673578 + 26 BEND 2 7 13 2.0411730 116.9505959 + 27 BEND 2 4 3 2.0928979 119.9142188 + 28 BEND 2 7 6 2.1137900 121.1112473 + 29 BEND 2 4 18 2.0900509 119.7510928 + 30 BEND 3 1 6 2.1169215 121.2906684 + 31 BEND 3 1 15 2.1040189 120.5514035 + 32 BEND 3 4 18 2.1002349 120.3345933 + 33 BEND 4 3 17 2.1013110 120.3962511 + 34 BEND 4 2 16 2.1121532 121.0174613 + 35 BEND 4 2 7 2.0940477 119.9800954 + 36 BEND 5 12 13 1.9165229 109.8086726 + 37 BEND 5 12 9 2.2235045 127.3974217 + 38 BEND 6 11 8 2.1617826 123.8610212 + 39 BEND 6 7 13 2.1271884 121.8789201 + 40 BEND 6 1 15 2.0622447 118.1579159 + 41 BEND 6 11 10 2.0205491 115.7689341 + 42 BEND 7 13 12 2.1076627 120.7601788 + 43 BEND 7 6 11 2.1991289 126.0008072 + 44 BEND 7 2 16 2.0769761 119.0019672 + 45 BEND 8 11 10 2.1008269 120.3685151 + 46 BEND 9 12 13 2.1431416 122.7929707 + 47 BEND 11 10 14 1.8949617 108.5733094 + 48 BEND 12 5 19 1.9156794 109.7603442 + 49 BEND 12 5 21 1.9300830 110.5856121 + 50 BEND 12 5 20 1.8996529 108.8420924 + 51 BEND 19 5 21 1.9035399 109.0648050 + 52 BEND 19 5 20 1.9099423 109.4316350 + 53 BEND 20 5 21 1.9048184 109.1380541 + 54 TORSION 1 6 7 13 3.1132840 178.3780364 + 55 TORSION 1 3 4 18 -3.1386748 -179.8328212 + 56 TORSION 1 6 7 2 0.0220413 1.2628712 + 57 TORSION 1 3 4 2 0.0048801 0.2796083 + 58 TORSION 1 6 11 10 -3.0868086 -176.8611054 + 59 TORSION 1 6 11 8 0.0469352 2.6891902 + 60 TORSION 2 7 6 11 -3.1146337 -178.4553666 + 61 TORSION 2 4 3 17 -3.1373355 -179.7560857 + 62 TORSION 2 7 13 12 -1.6967842 -97.2185756 + 63 TORSION 3 1 6 7 -0.0101704 -0.5827203 + 64 TORSION 3 4 2 16 -3.1392029 -179.8630774 + 65 TORSION 3 4 2 7 0.0068146 0.3904478 + 66 TORSION 3 1 6 11 3.1269947 179.1635968 + 67 TORSION 4 2 7 13 -3.1142617 -178.4340533 + 68 TORSION 4 3 1 15 3.1378207 179.7838857 + 69 TORSION 4 2 7 6 -0.0206316 -1.1821062 + 70 TORSION 4 3 1 6 -0.0030586 -0.1752471 + 71 TORSION 5 12 13 7 -3.0983889 -177.5246091 + 72 TORSION 6 11 10 14 3.1415925 179.9999924 + 73 TORSION 6 7 13 12 1.4931666 85.5521470 + 74 TORSION 6 7 2 16 3.1252968 179.0663192 + 75 TORSION 6 1 3 17 3.1391537 179.8602604 + 76 TORSION 7 6 11 10 0.0499503 2.8619425 + 77 TORSION 7 6 11 8 -3.0994912 -177.5877619 + 78 TORSION 7 2 4 18 -3.1328273 -179.4977830 + 79 TORSION 7 6 1 15 3.1321190 179.4571977 + 80 TORSION 7 13 12 9 0.0489293 2.8034403 + 81 TORSION 8 11 10 14 0.0075539 0.4328091 + 82 TORSION 9 12 5 19 -2.1169966 -121.2949720 + 83 TORSION 9 12 5 21 2.0652286 118.3288822 + 84 TORSION 9 12 5 20 -0.0270952 -1.5524402 + 85 TORSION 11 6 1 15 -0.0139013 -0.7964852 + 86 TORSION 11 6 7 13 -0.0233909 -1.3402014 + 87 TORSION 13 12 5 19 1.0306545 59.0521513 + 88 TORSION 13 12 5 21 -1.0703056 -61.3239946 + 89 TORSION 13 12 5 20 3.1205559 178.7946830 + 90 TORSION 13 7 2 16 0.0316668 1.8143721 + 91 TORSION 15 1 3 17 -0.0031522 -0.1806068 + 92 TORSION 16 2 4 18 0.0043405 0.2486919 + 93 TORSION 17 3 4 18 0.0022948 0.1314847 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7895144 * 1.3942487 * 2.4175778 * 5.9106059 + 2 CARB 2.7895144 * 0.0000000 2.4227851 * 1.3975884 * 4.5593193 + 3 CARB 1.3942487 * 2.4227851 * 0.0000000 1.4012125 * 6.4761996 + 4 CARB 2.4175778 * 1.3975884 * 1.4012125 * 0.0000000 5.9020458 + 5 CARB 5.9106059 4.5593193 6.4761996 5.9020458 0.0000000 + 6 CARB 1.4082213 * 2.4404826 * 2.4426480 * 2.8204523 * 4.5690327 + 7 CARB 2.4135761 * 1.3944384 * 2.7931968 * 2.4177241 * 3.7213126 + 8 OXYG 2.8011771 * 4.8448202 4.1953909 5.0441922 5.7285701 + 9 OXYG 4.5113817 3.5173878 4.9892340 4.5706544 2.4475241 * + 10 OXYG 3.6859281 4.3049131 4.8648503 5.1132221 3.6112235 + 11 CARB 2.4515539 * 3.8367285 3.7560157 4.2984175 4.5923041 + 12 CARB 4.5683807 3.3194984 5.0912586 4.5796753 1.5005822 * + 13 OXYG 3.7297274 2.3953211 * 4.2072292 3.6862721 2.3760418 * + 14 HYDR 4.3814609 5.2745962 5.6526591 6.0231806 4.1875741 + 15 HYDR 1.0831022 * 3.8725325 2.1569087 * 3.4041135 6.6698372 + 16 HYDR 3.8727800 1.0834137 * 3.4117132 2.1650719 * 4.3951776 + 17 HYDR 2.1508656 * 3.4079866 1.0843938 * 2.1626228 * 7.5525215 + 18 HYDR 3.4033721 2.1530103 * 2.1624765 * 1.0850045 * 6.6624037 + 19 HYDR 5.9915196 5.0040440 6.7277378 6.3090798 1.0938066 * + 20 HYDR 6.6303482 5.3535578 7.2097946 6.6558807 1.0912486 * + 21 HYDR 6.3719047 4.6010725 6.7599153 5.9943679 1.0946297 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4082213 * 2.4135761 * 2.8011771 * 4.5113817 3.6859281 + 2 CARB 2.4404826 * 1.3944384 * 4.8448202 3.5173878 4.3049131 + 3 CARB 2.4426480 * 2.7931968 * 4.1953909 4.9892340 4.8648503 + 4 CARB 2.8204523 * 2.4177241 * 5.0441922 4.5706544 5.1132221 + 5 CARB 4.5690327 3.7213126 5.7285701 2.4475241 * 3.6112235 + 6 CARB 0.0000000 1.4080192 * 2.4044225 * 3.4442461 2.4258567 * + 7 CARB 1.4080192 * 0.0000000 3.7019212 2.7974251 * 2.9125632 * + 8 OXYG 2.4044225 * 3.7019212 0.0000000 4.8039437 2.2758832 * + 9 OXYG 3.4442461 2.7974251 * 4.8039437 0.0000000 3.4446448 + 10 OXYG 2.4258567 * 2.9125632 * 2.2758832 * 3.4446448 0.0000000 + 11 CARB 1.4817404 * 2.5750215 * 1.2401485 * 3.7760927 1.3817036 * + 12 CARB 3.3065493 2.4499226 * 4.7558632 1.2262075 * 2.9857900 * + 13 OXYG 2.4681247 * 1.4155734 * 4.2660050 2.3095264 * 2.6666063 * + 14 HYDR 3.2561115 3.8850447 2.3257069 * 4.1622594 0.9822746 * + 15 HYDR 2.1437669 * 3.3893853 2.4284719 * 5.2502878 3.9678620 + 16 HYDR 3.4122209 2.1408387 * 5.7996106 3.6575734 4.9494399 + 17 HYDR 3.4208218 3.8775594 4.8240663 5.9740233 5.8080815 + 18 HYDR 3.9054426 3.3990325 6.1041514 5.3455001 6.1775823 + 19 HYDR 4.5908142 3.9696370 5.3899329 3.1447111 3.1365042 + 20 HYDR 5.3195024 4.5485803 6.3087099 2.5985414 * 4.2544757 + 21 HYDR 5.0854477 4.0209652 6.5086324 3.1407533 4.4128921 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4515539 * 4.5683807 3.7297274 4.3814609 1.0831022 * + 2 CARB 3.8367285 3.3194984 2.3953211 * 5.2745962 3.8725325 + 3 CARB 3.7560157 5.0912586 4.2072292 5.6526591 2.1569087 * + 4 CARB 4.2984175 4.5796753 3.6862721 6.0231806 3.4041135 + 5 CARB 4.5923041 1.5005822 * 2.3760418 * 4.1875741 6.6698372 + 6 CARB 1.4817404 * 3.3065493 2.4681247 * 3.2561115 2.1437669 * + 7 CARB 2.5750215 * 2.4499226 * 1.4155734 * 3.8850447 3.3893853 + 8 OXYG 1.2401485 * 4.7558632 4.2660050 2.3257069 * 2.4284719 * + 9 OXYG 3.7760927 1.2262075 * 2.3095264 * 4.1622594 5.2502878 + 10 OXYG 1.3817036 * 2.9857900 * 2.6666063 * 0.9822746 * 3.9678620 + 11 CARB 0.0000000 3.5886709 3.0267144 1.9335358 * 2.5971044 * + 12 CARB 3.5886709 0.0000000 1.4026122 * 3.7702139 5.3659791 + 13 OXYG 3.0267144 1.4026122 * 0.0000000 3.6063164 4.6045805 + 14 HYDR 1.9335358 * 3.7702139 3.6063164 0.0000000 4.4613948 + 15 HYDR 2.5971044 * 5.3659791 4.6045805 4.4613948 0.0000000 + 16 HYDR 4.7113832 3.3573969 2.5807315 * 5.9316210 4.9557112 + 17 HYDR 4.6023906 6.1515623 5.2915692 6.5313021 2.4850281 * + 18 HYDR 5.3831542 5.3886029 4.5473584 7.0980509 4.3060900 + 19 HYDR 4.3259701 2.1349461 * 2.6279688 * 3.5521478 6.6445930 + 20 HYDR 5.2530681 2.1213847 * 3.3097219 4.7010100 7.3447895 + 21 HYDR 5.3167205 2.1459371 * 2.6583779 * 5.0568866 7.2256840 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8727800 2.1508656 * 3.4033721 5.9915196 6.6303482 + 2 CARB 1.0834137 * 3.4079866 2.1530103 * 5.0040440 5.3535578 + 3 CARB 3.4117132 1.0843938 * 2.1624765 * 6.7277378 7.2097946 + 4 CARB 2.1650719 * 2.1626228 * 1.0850045 * 6.3090798 6.6558807 + 5 CARB 4.3951776 7.5525215 6.6624037 1.0938066 * 1.0912486 * + 6 CARB 3.4122209 3.4208218 3.9054426 4.5908142 5.3195024 + 7 CARB 2.1408387 * 3.8775594 3.3990325 3.9696370 4.5485803 + 8 OXYG 5.7996106 4.8240663 6.1041514 5.3899329 6.3087099 + 9 OXYG 3.6575734 5.9740233 5.3455001 3.1447111 2.5985414 * + 10 OXYG 4.9494399 5.8080815 6.1775823 3.1365042 4.2544757 + 11 CARB 4.7113832 4.6023906 5.3831542 4.3259701 5.2530681 + 12 CARB 3.3573969 6.1515623 5.3886029 2.1349461 * 2.1213847 * + 13 OXYG 2.5807315 * 5.2915692 4.5473584 2.6279688 * 3.3097219 + 14 HYDR 5.9316210 6.5313021 7.0980509 3.5521478 4.7010100 + 15 HYDR 4.9557112 2.4850281 * 4.3060900 6.6445930 7.3447895 + 16 HYDR 0.0000000 4.3141609 2.4943256 * 4.9815664 5.1700201 + 17 HYDR 4.3141609 0.0000000 2.4978726 * 7.8043982 8.2648527 + 18 HYDR 2.4943256 * 2.4978726 * 0.0000000 7.1549917 7.3917449 + 19 HYDR 4.9815664 7.8043982 7.1549917 0.0000000 1.7836548 * + 20 HYDR 5.1700201 8.2648527 7.3917449 1.7836548 * 0.0000000 + 21 HYDR 4.2017070 7.8340549 6.6317663 1.7823584 * 1.7810865 * + + 21 HYDR + + 1 CARB 6.3719047 + 2 CARB 4.6010725 + 3 CARB 6.7599153 + 4 CARB 5.9943679 + 5 CARB 1.0946297 * + 6 CARB 5.0854477 + 7 CARB 4.0209652 + 8 OXYG 6.5086324 + 9 OXYG 3.1407533 + 10 OXYG 4.4128921 + 11 CARB 5.3167205 + 12 CARB 2.1459371 * + 13 OXYG 2.6583779 * + 14 HYDR 5.0568866 + 15 HYDR 7.2256840 + 16 HYDR 4.2017070 + 17 HYDR 7.8340549 + 18 HYDR 6.6317663 + 19 HYDR 1.7823584 * + 20 HYDR 1.7810865 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.2 SECONDS, CPU UTILIZATION IS 99.82% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.2 SECONDS, CPU UTILIZATION IS 99.82% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1421710441 -648.1421710441 0.011391864 0.004062724 0.000000000 1.000000000 25524980 601097 + 2 1 0 -648.1427592720 -0.0005882279 0.003394800 0.001777275 0.000000000 1.000000000 24363277 703506 + 3 2 0 -648.1427693377 -0.0000100657 0.001905019 0.001361628 0.000000000 1.000000000 23273658 742395 + 4 3 0 -648.1427935433 -0.0000242056 0.000607493 0.000563512 0.000000000 1.000000000 22867813 754570 + 5 4 0 -648.1427967309 -0.0000031876 0.000201202 0.000184118 0.000000000 1.000000000 21398920 794908 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1455687188 -0.0027719879 0.003654491 0.001449651 25525072 601087 + 7 6 0 -648.1456128519 -0.0000441331 0.001534418 0.000563387 23626301 730758 + 8 7 0 -648.1456088438 0.0000040081 0.000833905 0.001242606 22257623 772552 + 9 8 0 -648.1456152230 -0.0000063792 0.000248623 0.000119745 21585136 791374 + 10 9 0 -648.1456153869 -0.0000001639 0.000075229 0.000075395 19891427 834243 + 11 10 0 -648.1456154311 -0.0000000442 0.000016713 0.000013025 18726408 862482 + 12 11 0 -648.1456154327 -0.0000000016 0.000009254 0.000009487 17025328 898311 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 83.2 SECONDS ( 6.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1456154327 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3172676715 + TOTAL ELECTRON NUMBER = 94.0002254803 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 86.89 TOTAL CPU TIME = 337.6 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 338.3 SECONDS, CPU UTILIZATION IS 99.80% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 337.8 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 338.5 SECONDS, CPU UTILIZATION IS 99.79% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 29.87 TOTAL CPU TIME = 367.7 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 368.4 SECONDS, CPU UTILIZATION IS 99.81% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.91 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% + + NSERCH= 2 ENERGY= -648.1456154 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0021896 -0.0016786 0.0006425 + 2 CARBON 6.0 -0.0013679 -0.0009937 -0.0007826 + 3 CARBON 6.0 0.0009218 0.0001170 -0.0002201 + 4 CARBON 6.0 -0.0000895 0.0008033 0.0004640 + 5 CARBON 6.0 0.0004763 -0.0007977 -0.0043965 + 6 CARBON 6.0 0.0017855 0.0015566 -0.0005026 + 7 CARBON 6.0 0.0040445 0.0004277 -0.0003208 + 8 OXYGEN 8.0 0.0001283 0.0001007 0.0004785 + 9 OXYGEN 8.0 0.0001521 0.0001034 -0.0002966 + 10 OXYGEN 8.0 -0.0012118 -0.0009965 -0.0007712 + 11 CARBON 6.0 0.0005101 -0.0001714 -0.0007955 + 12 CARBON 6.0 -0.0002531 0.0017139 0.0006335 + 13 OXYGEN 8.0 -0.0026904 -0.0021426 0.0029604 + 14 HYDROGEN 1.0 -0.0003373 0.0002496 -0.0002227 + 15 HYDROGEN 1.0 0.0008259 0.0009627 -0.0000034 + 16 HYDROGEN 1.0 0.0006772 0.0002251 -0.0002861 + 17 HYDROGEN 1.0 -0.0000772 -0.0001342 0.0000156 + 18 HYDROGEN 1.0 0.0000325 -0.0000705 0.0001091 + 19 HYDROGEN 1.0 -0.0007689 -0.0006427 0.0018222 + 20 HYDROGEN 1.0 0.0000640 -0.0002206 -0.0000082 + 21 HYDROGEN 1.0 -0.0006325 0.0015887 0.0014804 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9501484 0.0001223 + 2 SYM.CRD. 1.1694812 -0.0000419 + 3 SYM.CRD. -0.1345095 0.0013258 + 4 SYM.CRD. -0.7212371 0.0018734 + 5 SYM.CRD. 1.5447612 0.0033792 + 6 SYM.CRD. -3.0440370 -0.0001550 + 7 SYM.CRD. 0.4570245 0.0017478 + 8 SYM.CRD. 1.2953564 0.0009712 + 9 SYM.CRD. 1.5647219 0.0008259 + 10 SYM.CRD. 0.8227367 -0.0000532 + 11 SYM.CRD. 0.0817365 0.0007876 + 12 SYM.CRD. -0.4534400 0.0000962 + 13 SYM.CRD. -2.8542204 0.0002806 + 14 SYM.CRD. 0.1872755 0.0002067 + 15 SYM.CRD. 1.4546080 0.0007398 + 16 SYM.CRD. 1.6589806 -0.0005643 + 17 SYM.CRD. 0.2316039 -0.0001512 + 18 SYM.CRD. -0.1999505 -0.0011087 + 19 SYM.CRD. 0.8481575 0.0000060 + 20 SYM.CRD. -1.3896914 -0.0003027 + 21 SYM.CRD. -0.7581129 0.0001572 + 22 SYM.CRD. 1.4301198 -0.0003280 + 23 SYM.CRD. -2.4744166 -0.0004521 + 24 SYM.CRD. 0.4526245 -0.0000378 + 25 SYM.CRD. -0.0328630 0.0017859 + 26 SYM.CRD. 0.5336614 -0.0003995 + 27 SYM.CRD. 1.6128600 -0.0012017 + 28 SYM.CRD. 0.7210834 -0.0006077 + 29 SYM.CRD. -0.3201207 -0.0022832 + 30 SYM.CRD. -0.0306906 0.0004883 + 31 SYM.CRD. 0.4701337 -0.0010286 + 32 SYM.CRD. -0.2434387 -0.0003717 + 33 SYM.CRD. 0.3119403 0.0000614 + 34 SYM.CRD. 0.0150105 0.0007972 + 35 SYM.CRD. -0.7755032 -0.0010721 + 36 SYM.CRD. 0.4188105 -0.0006588 + 37 SYM.CRD. -0.1589766 -0.0001253 + 38 SYM.CRD. 0.2616347 0.0011619 + 39 SYM.CRD. -0.9210419 0.0008541 + 40 SYM.CRD. -0.0445017 -0.0001079 + 41 SYM.CRD. -0.3352028 0.0004844 + 42 SYM.CRD. -0.0459482 0.0010043 + 43 SYM.CRD. -0.1053660 -0.0009413 + 44 SYM.CRD. 0.2628906 -0.0013592 + 45 SYM.CRD. 0.2195382 0.0014704 + 46 SYM.CRD. 0.3122513 0.0016803 + 47 SYM.CRD. 0.1569611 -0.0001596 + 48 SYM.CRD. 2.1016899 0.0010838 + 49 SYM.CRD. 1.3326308 -0.0004025 + 50 SYM.CRD. -0.4295275 -0.0005124 + 51 SYM.CRD. -0.7650312 -0.0004529 + 52 SYM.CRD. -0.1898416 -0.0001258 + 53 SYM.CRD. 0.7021892 -0.0019559 + 54 SYM.CRD. -0.3298029 0.0006530 + 55 SYM.CRD. 0.2421421 0.0002033 + 56 SYM.CRD. 0.3079262 0.0003107 + 57 SYM.CRD. 0.0172060 0.0000248 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0044172 RMS GRADIENT = 0.0012373 + + NSERCH: 2 E= -648.1456154327 GRAD. MAX= 0.0044172 R.M.S.= 0.0012373 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0011991783 + PREDICTED ENERGY CHANGE WAS -0.0010232982 RATIO= 1.172 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.034782 + RADIUS OF STEP TAKEN= 0.03478 CURRENT TRUST RADIUS= 0.09208 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017616 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0971999620 -0.1967454851 0.3294557104 + CARBON 6.0 0.7388499520 2.0475602432 -0.6164927516 + CARBON 6.0 2.8035694034 0.9718558153 0.0519781856 + CARBON 6.0 2.1220377071 2.0986588373 -0.4257485731 + CARBON 6.0 -3.6592421675 1.0225388516 -0.0632885113 + CARBON 6.0 0.7022814965 -0.2724947225 0.1431629060 + CARBON 6.0 0.0370412550 0.8778849193 -0.3251485761 + OXYGEN 8.0 0.6989771770 -2.5504526901 0.9105101923 + OXYGEN 8.0 -1.9068906593 1.4009011967 1.6016016432 + OXYGEN 8.0 -1.2772286693 -1.6650254187 0.2201244090 + CARBON 6.0 0.0778404659 -1.5763064388 0.4613188178 + CARBON 6.0 -2.2586465414 1.1328340719 0.4577042571 + OXYGEN 8.0 -1.3495045580 0.8853139124 -0.5803370220 + HYDROGEN 1.0 -1.5773713543 -2.5669036712 0.4678919035 + HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514435 + HYDROGEN 1.0 0.1907168282 2.9052074329 -0.9878790508 + HYDROGEN 1.0 3.8764927062 1.0048892688 0.2064104212 + HYDROGEN 1.0 2.6621314451 3.0132724644 -0.6475523509 + HYDROGEN 1.0 -3.8180634255 0.0234654836 -0.4791200644 + HYDROGEN 1.0 -4.3587373113 1.1959277904 0.7562726964 + HYDROGEN 1.0 -3.8345999239 1.7605161895 -0.8522779625 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479363 1.0837213 + 2 STRETCH 1 6 2.6632673 1.4093404 + 3 STRETCH 1 3 2.6331557 1.3934061 + 4 STRETCH 2 7 2.6358509 1.3948323 + 5 STRETCH 2 4 2.6403488 1.3972125 + 6 STRETCH 2 16 2.0474869 1.0834835 + 7 STRETCH 3 4 2.6472312 1.4008545 + 8 STRETCH 3 17 2.0493771 1.0844837 + 9 STRETCH 4 18 2.0505192 1.0850881 + 10 STRETCH 5 20 2.0623463 1.0913468 + 11 STRETCH 5 12 2.8316058 1.4984214 + 12 STRETCH 5 21 2.0682490 1.0944703 + 13 STRETCH 5 19 2.0668866 1.0937494 + 14 STRETCH 6 11 2.7972252 1.4802279 + 15 STRETCH 6 7 2.6625921 1.4089832 + 16 STRETCH 7 13 2.6642359 1.4098531 + 17 STRETCH 8 11 2.3424559 1.2395744 + 18 STRETCH 9 12 2.3175880 1.2264149 + 19 STRETCH 10 14 1.8562254 0.9822722 + 20 STRETCH 10 11 2.6063550 1.3792238 + 21 STRETCH 12 13 2.6492146 1.4019041 + 22 BEND 1 3 17 2.0929199 119.9154754 + 23 BEND 1 3 4 2.0896390 119.7274983 + 24 BEND 1 6 11 2.0224663 115.8787823 + 25 BEND 1 6 7 2.0571011 117.8632131 + 26 BEND 2 7 13 2.0404815 116.9109772 + 27 BEND 2 4 3 2.0929716 119.9184409 + 28 BEND 2 7 6 2.1135929 121.0999526 + 29 BEND 2 4 18 2.0893979 119.7136836 + 30 BEND 3 1 6 2.1182369 121.3660363 + 31 BEND 3 1 15 2.1105267 120.9242718 + 32 BEND 3 4 18 2.1008144 120.3678002 + 33 BEND 4 3 17 2.1006264 120.3570259 + 34 BEND 4 2 16 2.1160865 121.2428238 + 35 BEND 4 2 7 2.0946861 120.0166753 + 36 BEND 5 12 13 1.9131659 109.6163299 + 37 BEND 5 12 9 2.2249409 127.4797258 + 38 BEND 6 11 8 2.1636275 123.9667239 + 39 BEND 6 7 13 2.1279826 121.9244212 + 40 BEND 6 1 15 2.0544217 117.7096904 + 41 BEND 6 11 10 2.0192115 115.6922992 + 42 BEND 7 13 12 2.0998195 120.3107973 + 43 BEND 7 6 11 2.2036127 126.2577063 + 44 BEND 7 2 16 2.0724108 118.7403904 + 45 BEND 8 11 10 2.1003321 120.3401633 + 46 BEND 9 12 13 2.1450652 122.9031815 + 47 BEND 11 10 14 1.8914195 108.3703551 + 48 BEND 12 5 19 1.9125647 109.5818874 + 49 BEND 12 5 21 1.9291979 110.5348949 + 50 BEND 12 5 20 1.9031849 109.0444609 + 51 BEND 19 5 21 1.8950201 108.5766530 + 52 BEND 19 5 20 1.9151209 109.7283454 + 53 BEND 20 5 21 1.9087311 109.3622387 + 54 TORSION 1 6 7 13 3.1072681 178.0333474 + 55 TORSION 1 3 4 18 -3.1389161 -179.8466452 + 56 TORSION 1 6 7 2 0.0182942 1.0481821 + 57 TORSION 1 3 4 2 0.0044237 0.2534612 + 58 TORSION 1 6 11 10 -3.0922080 -177.1704674 + 59 TORSION 1 6 11 8 0.0436577 2.5014027 + 60 TORSION 2 7 6 11 -3.1196733 -178.7441147 + 61 TORSION 2 4 3 17 -3.1373023 -179.7541827 + 62 TORSION 2 7 13 12 -1.7069255 -97.7996269 + 63 TORSION 3 1 6 7 -0.0081932 -0.4694386 + 64 TORSION 3 4 2 16 -3.1381889 -179.8049799 + 65 TORSION 3 4 2 7 0.0055409 0.3174704 + 66 TORSION 3 1 6 11 3.1301504 179.3444095 + 67 TORSION 4 2 7 13 -3.1087171 -178.1163719 + 68 TORSION 4 3 1 15 3.1388655 179.8437456 + 69 TORSION 4 2 7 6 -0.0172058 -0.9858211 + 70 TORSION 4 3 1 6 -0.0029759 -0.1705040 + 71 TORSION 5 12 13 7 -3.0966011 -177.4221732 + 72 TORSION 6 11 10 14 -3.1402967 -179.9257477 + 73 TORSION 6 7 13 12 1.4851927 85.0952714 + 74 TORSION 6 7 2 16 3.1264708 179.1335806 + 75 TORSION 6 1 3 17 3.1387496 179.8371057 + 76 TORSION 7 6 11 10 0.0458226 2.6254431 + 77 TORSION 7 6 11 8 -3.1014970 -177.7026868 + 78 TORSION 7 2 4 18 -3.1343161 -179.5830818 + 79 TORSION 7 6 1 15 3.1331584 179.5167538 + 80 TORSION 7 13 12 9 0.0501606 2.8739929 + 81 TORSION 8 11 10 14 0.0067994 0.3895770 + 82 TORSION 9 12 5 19 -2.1226507 -121.6189288 + 83 TORSION 9 12 5 21 2.0726853 118.7561191 + 84 TORSION 9 12 5 20 -0.0261476 -1.4981490 + 85 TORSION 11 6 1 15 -0.0116832 -0.6693981 + 86 TORSION 11 6 7 13 -0.0306995 -1.7589494 + 87 TORSION 13 12 5 19 1.0244108 58.6944129 + 88 TORSION 13 12 5 21 -1.0634385 -60.9305392 + 89 TORSION 13 12 5 20 3.1209139 178.8151927 + 90 TORSION 13 7 2 16 0.0349595 2.0030297 + 91 TORSION 15 1 3 17 -0.0025943 -0.1486446 + 92 TORSION 16 2 4 18 0.0051394 0.2944678 + 93 TORSION 17 3 4 18 0.0025431 0.1457109 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886989 * 1.3934061 * 2.4165743 * 5.8972475 + 2 CARB 2.7886989 * 0.0000000 2.4222014 * 1.3972125 * 4.5497163 + 3 CARB 1.3934061 * 2.4222014 * 0.0000000 1.4008545 * 6.4640381 + 4 CARB 2.4165743 * 1.3972125 * 1.4008545 * 0.0000000 5.8917407 + 5 CARB 5.8972475 4.5497163 6.4640381 5.8917407 0.0000000 + 6 CARB 1.4093404 * 2.4415301 * 2.4437950 * 2.8216550 * 4.5544070 + 7 CARB 2.4140404 * 1.3948323 * 2.7936952 * 2.4181852 * 3.7083698 + 8 OXYG 2.7986763 * 4.8451059 4.1920213 5.0423136 5.7191458 + 9 OXYG 4.4948384 3.5125566 4.9773333 4.5639104 2.4465799 * + 10 OXYG 3.6816529 4.3067149 4.8615151 5.1124831 3.6024038 + 11 CARB 2.4491609 * 3.8381012 3.7537034 4.2977902 4.5820297 + 12 CARB 4.5560540 3.3129456 5.0809997 4.5720565 1.4984214 * + 13 OXYG 3.7253654 2.3902611 * 4.2018252 3.6807213 2.3708770 * + 14 HYDR 4.3748473 5.2757984 5.6469855 6.0209380 4.1833523 + 15 HYDR 1.0837213 * 3.8722441 2.1605764 * 3.4061624 6.6516562 + 16 HYDR 3.8719712 1.0834835 * 3.4126456 2.1671437 * 4.3842323 + 17 HYDR 2.1505694 * 3.4072180 1.0844837 * 2.1619596 * 7.5405802 + 18 HYDR 3.4026324 2.1523421 * 2.1625748 * 1.0850881 * 6.6531308 + 19 HYDR 5.9743308 4.9881149 6.7102557 6.2923825 1.0937494 * + 20 HYDR 6.6182201 5.3474441 7.2003386 6.6492513 1.0913468 * + 21 HYDR 6.3571706 4.5885109 6.7457362 5.9814546 1.0944703 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4093404 * 2.4140404 * 2.7986763 * 4.4948384 3.6816529 + 2 CARB 2.4415301 * 1.3948323 * 4.8451059 3.5125566 4.3067149 + 3 CARB 2.4437950 * 2.7936952 * 4.1920213 4.9773333 4.8615151 + 4 CARB 2.8216550 * 2.4181852 * 5.0423136 4.5639104 5.1124831 + 5 CARB 4.5544070 3.7083698 5.7191458 2.4465799 * 3.6024038 + 6 CARB 0.0000000 1.4089832 * 2.4037315 * 3.4256498 2.4214717 * + 7 CARB 1.4089832 * 0.0000000 3.7038508 2.7865362 * 2.9139357 * + 8 OXYG 2.4037315 * 3.7038508 0.0000000 4.7834456 2.2728844 * + 9 OXYG 3.4256498 2.7865362 * 4.7834456 0.0000000 3.4212366 + 10 OXYG 2.4214717 * 2.9139357 * 2.2728844 * 3.4212366 0.0000000 + 11 CARB 1.4802279 * 2.5774504 * 1.2395744 * 3.7554185 1.3792238 * + 12 CARB 3.2925644 2.4388604 * 4.7454370 1.2264149 * 2.9744988 * + 13 OXYG 2.4645079 * 1.4098531 * 4.2688869 2.3102740 * 2.6739845 * + 14 HYDR 3.2506274 3.8861047 2.3190395 * 4.1397290 0.9822722 * + 15 HYDR 2.1403472 * 3.3876586 2.4165679 * 5.2281906 3.9550697 + 16 HYDR 3.4115605 2.1384257 * 5.7988307 3.6562692 4.9498651 + 17 HYDR 3.4221816 3.8781532 4.8200433 5.9624581 5.8042637 + 18 HYDR 3.9067261 3.3992533 6.1021776 5.3417598 6.1772075 + 19 HYDR 4.5725646 3.9516543 5.3814294 3.1431375 3.1298220 + 20 HYDR 5.3052879 4.5380053 6.2960013 2.6015663 * 4.2388918 + 21 HYDR 5.0702395 4.0058094 6.4996305 3.1411640 4.4073268 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4491609 * 4.5560540 3.7253654 4.3748473 1.0837213 * + 2 CARB 3.8381012 3.3129456 2.3902611 * 5.2757984 3.8722441 + 3 CARB 3.7537034 5.0809997 4.2018252 5.6469855 2.1605764 * + 4 CARB 4.2977902 4.5720565 3.6807213 6.0209380 3.4061624 + 5 CARB 4.5820297 1.4984214 * 2.3708770 * 4.1833523 6.6516562 + 6 CARB 1.4802279 * 3.2925644 2.4645079 * 3.2506274 2.1403472 * + 7 CARB 2.5774504 * 2.4388604 * 1.4098531 * 3.8861047 3.3876586 + 8 OXYG 1.2395744 * 4.7454370 4.2688869 2.3190395 * 2.4165679 * + 9 OXYG 3.7554185 1.2264149 * 2.3102740 * 4.1397290 5.2281906 + 10 OXYG 1.3792238 * 2.9744988 * 2.6739845 * 0.9822722 * 3.9550697 + 11 CARB 0.0000000 3.5775169 3.0301709 1.9290029 * 2.5863137 * + 12 CARB 3.5775169 0.0000000 1.4019041 * 3.7619542 5.3491364 + 13 OXYG 3.0301709 1.4019041 * 0.0000000 3.6150399 4.5974546 + 14 HYDR 1.9290029 * 3.7619542 3.6150399 0.0000000 4.4447525 + 15 HYDR 2.5863137 * 5.3491364 4.5974546 4.4447525 0.0000000 + 16 HYDR 4.7113567 3.3511788 2.5726139 * 5.9320658 4.9553684 + 17 HYDR 4.5997074 6.1416164 5.2862385 6.5246234 2.4912139 * + 18 HYDR 5.3826006 5.3825363 4.5415800 7.0961937 4.3094212 + 19 HYDR 4.3152940 2.1307556 * 2.6166411 * 3.5535257 6.6227677 + 20 HYDR 5.2397999 2.1221464 * 3.3073385 4.6880764 7.3267974 + 21 HYDR 5.3072697 2.1432842 * 2.6487034 * 5.0561341 7.2071989 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8719712 2.1505694 * 3.4026324 5.9743308 6.6182201 + 2 CARB 1.0834835 * 3.4072180 2.1523421 * 4.9881149 5.3474441 + 3 CARB 3.4126456 1.0844837 * 2.1625748 * 6.7102557 7.2003386 + 4 CARB 2.1671437 * 2.1619596 * 1.0850881 * 6.2923825 6.6492513 + 5 CARB 4.3842323 7.5405802 6.6531308 1.0937494 * 1.0913468 * + 6 CARB 3.4115605 3.4221816 3.9067261 4.5725646 5.3052879 + 7 CARB 2.1384257 * 3.8781532 3.3992533 3.9516543 4.5380053 + 8 OXYG 5.7988307 4.8200433 6.1021776 5.3814294 6.2960013 + 9 OXYG 3.6562692 5.9624581 5.3417598 3.1431375 2.6015663 * + 10 OXYG 4.9498651 5.8042637 6.1772075 3.1298220 4.2388918 + 11 CARB 4.7113567 4.5997074 5.3826006 4.3152940 5.2397999 + 12 CARB 3.3511788 6.1416164 5.3825363 2.1307556 * 2.1221464 * + 13 OXYG 2.5726139 * 5.2862385 4.5415800 2.6166411 * 3.3073385 + 14 HYDR 5.9320658 6.5246234 7.0961937 3.5535257 4.6880764 + 15 HYDR 4.9553684 2.4912139 * 4.3094212 6.6227677 7.3267974 + 16 HYDR 0.0000000 4.3153772 2.4970764 * 4.9632239 5.1634519 + 17 HYDR 4.3153772 0.0000000 2.4975045 * 7.7871265 8.2557772 + 18 HYDR 2.4970764 * 2.4975045 * 0.0000000 7.1386442 7.3868846 + 19 HYDR 4.9632239 7.7871265 7.1386442 0.0000000 1.7869503 * + 20 HYDR 5.1634519 8.2557772 7.3868846 1.7869503 * 0.0000000 + 21 HYDR 4.1871089 7.8200219 6.6195792 1.7767570 * 1.7835121 * + + 21 HYDR + + 1 CARB 6.3571706 + 2 CARB 4.5885109 + 3 CARB 6.7457362 + 4 CARB 5.9814546 + 5 CARB 1.0944703 * + 6 CARB 5.0702395 + 7 CARB 4.0058094 + 8 OXYG 6.4996305 + 9 OXYG 3.1411640 + 10 OXYG 4.4073268 + 11 CARB 5.3072697 + 12 CARB 2.1432842 * + 13 OXYG 2.6487034 * + 14 HYDR 5.0561341 + 15 HYDR 7.2071989 + 16 HYDR 4.1871089 + 17 HYDR 7.8200219 + 18 HYDR 6.6195792 + 19 HYDR 1.7767570 * + 20 HYDR 1.7835121 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1427612484 -648.1427612484 0.005905918 0.002368705 0.000000000 1.000000000 25586616 599470 + 2 1 0 -648.1429764232 -0.0002151748 0.001252768 0.000504466 0.000000000 1.000000000 24013931 717668 + 3 2 0 -648.1429751788 0.0000012444 0.001094131 0.001041459 0.000000000 1.000000000 22359685 767906 + 4 3 0 -648.1429803514 -0.0000051726 0.000423774 0.000501641 0.000000000 1.000000000 21877381 784190 + 5 4 0 -648.1429811050 -0.0000007537 0.000120240 0.000080117 0.000000000 1.000000000 20625916 816285 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1457439887 -0.0027628837 0.003729494 0.001424174 25586566 599474 + 7 6 0 -648.1457885530 -0.0000445643 0.001615835 0.000578145 23682413 729343 + 8 7 0 -648.1457850723 0.0000034807 0.000898454 0.001231980 22187187 774470 + 9 8 0 -648.1457908348 -0.0000057625 0.000282252 0.000155169 21540532 792286 + 10 9 0 -648.1457909828 -0.0000001480 0.000086645 0.000068232 19686622 838908 + 11 10 0 -648.1457910171 -0.0000000343 0.000025682 0.000015782 18623897 864564 + 12 11 0 -648.1457910188 -0.0000000017 0.000012153 0.000013406 17091993 897266 + 13 12 0 -648.1457910197 -0.0000000008 0.000004054 0.000004609 15835586 927226 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.5 SECONDS ( 7.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 9.8 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1457910197 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3223154890 + TOTAL ELECTRON NUMBER = 94.0001777889 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.15 TOTAL CPU TIME = 469.8 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.5 SECONDS, CPU UTILIZATION IS 99.84% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 470.0 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.7 SECONDS, CPU UTILIZATION IS 99.84% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 28.71 TOTAL CPU TIME = 498.7 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 499.4 SECONDS, CPU UTILIZATION IS 99.85% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.79 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% + + NSERCH= 3 ENERGY= -648.1457910 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008123 -0.0004245 0.0002657 + 2 CARBON 6.0 -0.0009949 -0.0003870 -0.0006796 + 3 CARBON 6.0 0.0002206 0.0001310 -0.0002948 + 4 CARBON 6.0 0.0001106 0.0001644 0.0005715 + 5 CARBON 6.0 0.0011941 -0.0005358 -0.0035317 + 6 CARBON 6.0 -0.0001065 -0.0001568 -0.0001938 + 7 CARBON 6.0 0.0001154 0.0014467 -0.0002580 + 8 OXYGEN 8.0 -0.0006349 0.0009578 0.0000985 + 9 OXYGEN 8.0 -0.0000344 0.0001838 0.0002520 + 10 OXYGEN 8.0 0.0003998 -0.0005157 -0.0004655 + 11 CARBON 6.0 0.0002523 -0.0011842 -0.0005733 + 12 CARBON 6.0 0.0009126 0.0014812 -0.0000826 + 13 OXYGEN 8.0 -0.0005607 -0.0021143 0.0023877 + 14 HYDROGEN 1.0 0.0002305 0.0002146 -0.0001277 + 15 HYDROGEN 1.0 0.0002544 0.0002069 0.0001371 + 16 HYDROGEN 1.0 0.0002771 0.0000166 -0.0002337 + 17 HYDROGEN 1.0 -0.0000369 -0.0000739 0.0000326 + 18 HYDROGEN 1.0 -0.0000340 0.0000057 0.0000490 + 19 HYDROGEN 1.0 -0.0003674 -0.0002985 0.0011968 + 20 HYDROGEN 1.0 0.0000293 -0.0000852 0.0002846 + 21 HYDROGEN 1.0 -0.0004147 0.0009671 0.0011654 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0098336 0.0011005 + 2 SYM.CRD. 0.9795992 -0.0019810 + 3 SYM.CRD. 0.0093461 0.0003675 + 4 SYM.CRD. -0.4712183 0.0020161 + 5 SYM.CRD. 1.7123695 -0.0008027 + 6 SYM.CRD. -2.4664850 0.0011431 + 7 SYM.CRD. 1.2298116 0.0008424 + 8 SYM.CRD. 1.1783435 0.0003525 + 9 SYM.CRD. 1.5377509 -0.0004946 + 10 SYM.CRD. 0.8549350 -0.0003484 + 11 SYM.CRD. 0.0632968 -0.0002316 + 12 SYM.CRD. 0.2429512 0.0002751 + 13 SYM.CRD. -2.5267956 0.0003849 + 14 SYM.CRD. 0.2488539 0.0001748 + 15 SYM.CRD. 1.4844197 0.0002934 + 16 SYM.CRD. 1.6936544 -0.0000188 + 17 SYM.CRD. 0.3586247 -0.0001641 + 18 SYM.CRD. -0.1275533 -0.0006187 + 19 SYM.CRD. 0.9322980 -0.0000230 + 20 SYM.CRD. -1.3365283 -0.0007967 + 21 SYM.CRD. -0.7702616 -0.0003211 + 22 SYM.CRD. 0.4462940 -0.0000773 + 23 SYM.CRD. -2.0203739 0.0000722 + 24 SYM.CRD. 0.5873439 0.0002774 + 25 SYM.CRD. 0.0173219 0.0009384 + 26 SYM.CRD. 0.5601491 -0.0001650 + 27 SYM.CRD. 2.2224663 -0.0006785 + 28 SYM.CRD. 0.8254125 -0.0010261 + 29 SYM.CRD. -0.1507119 0.0001721 + 30 SYM.CRD. -1.8401974 0.0006731 + 31 SYM.CRD. 0.2959909 -0.0006032 + 32 SYM.CRD. -0.1105379 -0.0010148 + 33 SYM.CRD. 0.3490796 0.0000132 + 34 SYM.CRD. 0.1171471 -0.0003327 + 35 SYM.CRD. -0.7275427 0.0000920 + 36 SYM.CRD. 0.4448981 -0.0008238 + 37 SYM.CRD. -0.1221519 -0.0003093 + 38 SYM.CRD. 0.2899596 -0.0002805 + 39 SYM.CRD. -1.2196972 0.0009914 + 40 SYM.CRD. -0.1770068 0.0002216 + 41 SYM.CRD. -0.4135476 -0.0004700 + 42 SYM.CRD. 0.3269203 0.0009629 + 43 SYM.CRD. -0.0960152 -0.0001383 + 44 SYM.CRD. 0.2530196 -0.0004418 + 45 SYM.CRD. 0.2257121 0.0006009 + 46 SYM.CRD. 0.3037995 0.0004270 + 47 SYM.CRD. 0.1672838 -0.0001309 + 48 SYM.CRD. 2.1264102 0.0008840 + 49 SYM.CRD. 1.3614986 -0.0004379 + 50 SYM.CRD. -0.5380687 -0.0002547 + 51 SYM.CRD. -1.0727452 -0.0002715 + 52 SYM.CRD. -0.2089912 0.0003264 + 53 SYM.CRD. 0.8028888 -0.0015192 + 54 SYM.CRD. -0.3758539 0.0007221 + 55 SYM.CRD. 0.3250401 0.0000431 + 56 SYM.CRD. -0.0069425 0.0002056 + 57 SYM.CRD. 0.2991265 0.0001029 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0035514 RMS GRADIENT = 0.0008122 + + NSERCH: 3 E= -648.1457910197 GRAD. MAX= 0.0035514 R.M.S.= 0.0008122 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001755870 + PREDICTED ENERGY CHANGE WAS -0.0001268246 RATIO= 1.384 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.052314 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00359001 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051944 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.16829 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0988990361 -0.1971911744 0.3221002386 + CARBON 6.0 0.7450586102 2.0530991217 -0.6130800405 + CARBON 6.0 2.8081883104 0.9684752026 0.0444997843 + CARBON 6.0 2.1286480843 2.0988590148 -0.4274720766 + CARBON 6.0 -3.6549337202 1.0094863154 -0.0697596119 + CARBON 6.0 0.7015103848 -0.2680423361 0.1417114149 + CARBON 6.0 0.0385824580 0.8844423259 -0.3251859307 + OXYGEN 8.0 0.6873991521 -2.5460547338 0.9097725657 + OXYGEN 8.0 -1.9082760975 1.3688274706 1.6036587976 + OXYGEN 8.0 -1.2852444635 -1.6400699473 0.2402825171 + CARBON 6.0 0.0720657097 -1.5660773572 0.4659650934 + CARBON 6.0 -2.2575825244 1.1185986207 0.4554742658 + OXYGEN 8.0 -1.3442610617 0.8926242631 -0.5855460711 + HYDROGEN 1.0 -1.5916184458 -2.5385535587 0.4922736416 + HYDROGEN 1.0 2.5978527791 -1.0874896657 0.6875913779 + HYDROGEN 1.0 0.1947004845 2.9108053758 -0.9813878400 + HYDROGEN 1.0 3.8819074407 0.9982682680 0.1946405146 + HYDROGEN 1.0 2.6706690485 3.0124167013 -0.6492963690 + HYDROGEN 1.0 -3.8005369574 0.0184107254 -0.5096207590 + HYDROGEN 1.0 -4.3623975498 1.1655890197 0.7458554602 + HYDROGEN 1.0 -3.8273198395 1.7528157118 -0.8546344836 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0485623 1.0840526 + 2 STRETCH 1 6 2.6659574 1.4107640 + 3 STRETCH 1 3 2.6313587 1.3924552 + 4 STRETCH 2 7 2.6373361 1.3956182 + 5 STRETCH 2 4 2.6394434 1.3967334 + 6 STRETCH 2 16 2.0477208 1.0836073 + 7 STRETCH 3 4 2.6471681 1.4008212 + 8 STRETCH 3 17 2.0495493 1.0845749 + 9 STRETCH 4 18 2.0506622 1.0851638 + 10 STRETCH 5 20 2.0615352 1.0909175 + 11 STRETCH 5 12 2.8285142 1.4967854 + 12 STRETCH 5 21 2.0686106 1.0946617 + 13 STRETCH 5 19 2.0674232 1.0940333 + 14 STRETCH 6 11 2.7941348 1.4785926 + 15 STRETCH 6 7 2.6628965 1.4091442 + 16 STRETCH 7 13 2.6591544 1.4071640 + 17 STRETCH 8 11 2.3420072 1.2393369 + 18 STRETCH 9 12 2.3167125 1.2259515 + 19 STRETCH 10 14 1.8560124 0.9821595 + 20 STRETCH 10 11 2.6039152 1.3779327 + 21 STRETCH 12 13 2.6516457 1.4031906 + 22 BEND 1 3 17 2.0940252 119.9788066 + 23 BEND 1 3 4 2.0893051 119.7083636 + 24 BEND 1 6 11 2.0238547 115.9583299 + 25 BEND 1 6 7 2.0570067 117.8577999 + 26 BEND 2 7 13 2.0425225 117.0279161 + 27 BEND 2 4 3 2.0930933 119.9254130 + 28 BEND 2 7 6 2.1118752 121.0015387 + 29 BEND 2 4 18 2.0888610 119.6829182 + 30 BEND 3 1 6 2.1189376 121.4061822 + 31 BEND 3 1 15 2.1179667 121.3505517 + 32 BEND 3 4 18 2.1012303 120.3916262 + 33 BEND 4 3 17 2.0998548 120.3128177 + 34 BEND 4 2 16 2.1204007 121.4900104 + 35 BEND 4 2 7 2.0960912 120.0971788 + 36 BEND 5 12 13 1.9130095 109.6073701 + 37 BEND 5 12 9 2.2262591 127.5552504 + 38 BEND 6 11 8 2.1667949 124.1482032 + 39 BEND 6 7 13 2.1274838 121.8958407 + 40 BEND 6 1 15 2.0462795 117.2431799 + 41 BEND 6 11 10 2.0159067 115.5029442 + 42 BEND 7 13 12 2.0982179 120.2190311 + 43 BEND 7 6 11 2.2023234 126.1838366 + 44 BEND 7 2 16 2.0666920 118.4127288 + 45 BEND 8 11 10 2.1004815 120.3487245 + 46 BEND 9 12 13 2.1439073 122.8368413 + 47 BEND 11 10 14 1.8905917 108.3229237 + 48 BEND 12 5 19 1.9085503 109.3518768 + 49 BEND 12 5 21 1.9274259 110.4333711 + 50 BEND 12 5 20 1.9098956 109.4289555 + 51 BEND 19 5 21 1.8816930 107.8130700 + 52 BEND 19 5 20 1.9218752 110.1153386 + 53 BEND 20 5 21 1.9142783 109.6800651 + 54 TORSION 1 6 7 13 3.0968399 177.4358555 + 55 TORSION 1 3 4 18 -3.1393746 -179.8729147 + 56 TORSION 1 6 7 2 0.0117427 0.6728074 + 57 TORSION 1 3 4 2 0.0035329 0.2024217 + 58 TORSION 1 6 11 10 -3.1020447 -177.7340679 + 59 TORSION 1 6 11 8 0.0372753 2.1357174 + 60 TORSION 2 7 6 11 -3.1286344 -179.2575459 + 61 TORSION 2 4 3 17 -3.1373602 -179.7574965 + 62 TORSION 2 7 13 12 -1.7259641 -98.8904575 + 63 TORSION 3 1 6 7 -0.0047391 -0.2715303 + 64 TORSION 3 4 2 16 -3.1363523 -179.6997487 + 65 TORSION 3 4 2 7 0.0033930 0.1944051 + 66 TORSION 3 1 6 11 3.1357624 179.6659483 + 67 TORSION 4 2 7 13 -3.0989754 -177.5582093 + 68 TORSION 4 3 1 15 3.1407181 179.9498946 + 69 TORSION 4 2 7 6 -0.0112261 -0.6432073 + 70 TORSION 4 3 1 6 -0.0027907 -0.1598978 + 71 TORSION 5 12 13 7 -3.0929680 -177.2140117 + 72 TORSION 6 11 10 14 -3.1379392 -179.7906736 + 73 TORSION 6 7 13 12 1.4699889 84.2241598 + 74 TORSION 6 7 2 16 3.1285755 179.2541731 + 75 TORSION 6 1 3 17 3.1381047 179.8001559 + 76 TORSION 7 6 11 10 0.0383527 2.1974475 + 77 TORSION 7 6 11 8 -3.1055126 -177.9327672 + 78 TORSION 7 2 4 18 -3.1368941 -179.7307954 + 79 TORSION 7 6 1 15 3.1350129 179.6230084 + 80 TORSION 7 13 12 9 0.0529624 3.0345228 + 81 TORSION 8 11 10 14 0.0058329 0.3342029 + 82 TORSION 9 12 5 19 -2.1309230 -122.0928938 + 83 TORSION 9 12 5 21 2.0843992 119.4272748 + 84 TORSION 9 12 5 20 -0.0244813 -1.4026741 + 85 TORSION 11 6 1 15 -0.0076709 -0.4395130 + 86 TORSION 11 6 7 13 -0.0435372 -2.4944977 + 87 TORSION 13 12 5 19 1.0152671 58.1705172 + 88 TORSION 13 12 5 21 -1.0525961 -60.3093142 + 89 TORSION 13 12 5 20 3.1217088 178.8607368 + 90 TORSION 13 7 2 16 0.0408262 2.3391710 + 91 TORSION 15 1 3 17 -0.0015717 -0.0900518 + 92 TORSION 16 2 4 18 0.0065459 0.3750508 + 93 TORSION 17 3 4 18 0.0029176 0.1671670 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7876966 * 1.3924552 * 2.4154896 * 5.8920469 + 2 CARB 2.7876966 * 0.0000000 2.4218432 * 1.3967334 * 4.5545864 + 3 CARB 1.3924552 * 2.4218432 * 0.0000000 1.4008212 * 6.4642620 + 4 CARB 2.4154896 * 1.3967334 * 1.4008212 * 0.0000000 5.8961436 + 5 CARB 5.8920469 4.5545864 6.4642620 5.8961436 0.0000000 + 6 CARB 1.4107640 * 2.4411686 * 2.4446917 * 2.8218635 * 4.5448217 + 7 CARB 2.4153291 * 1.3956182 * 2.7954330 * 2.4194307 * 3.7044487 + 8 OXYG 2.8026507 * 4.8450615 4.1950404 5.0438721 5.6971230 + 9 OXYG 4.4891268 3.5245346 4.9836026 4.5776845 2.4454587 * + 10 OXYG 3.6798126 4.2999833 4.8578833 5.1068727 3.5681510 + 11 CARB 2.4500204 * 3.8361043 3.7533927 4.2964543 4.5619134 + 12 CARB 4.5528039 3.3212879 5.0846309 4.5803410 1.4967854 * + 13 OXYG 3.7238248 2.3901290 * 4.2006603 3.6798217 2.3704220 * + 14 HYDR 4.3738834 5.2692638 5.6442937 6.0159713 4.1426728 + 15 HYDR 1.0840526 * 3.8714197 2.1644397 * 3.4082749 6.6383905 + 16 HYDR 3.8710071 1.0836073 * 3.4140021 2.1693854 * 4.3892783 + 17 HYDR 2.1504623 * 3.4065967 1.0845749 * 2.1615371 * 7.5414858 + 18 HYDR 3.4017812 2.1516453 * 2.1628596 * 1.0851638 * 6.6603936 + 19 HYDR 5.9616767 4.9812749 6.6996210 6.2841267 1.0940333 * + 20 HYDR 6.6170304 5.3591500 7.2074999 6.6619339 1.0909175 * + 21 HYDR 6.3488032 4.5885906 6.7419286 5.9812848 1.0946617 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107640 * 2.4153291 * 2.8026507 * 4.4891268 3.6798126 + 2 CARB 2.4411686 * 1.3956182 * 4.8450615 3.5245346 4.2999833 + 3 CARB 2.4446917 * 2.7954330 * 4.1950404 4.9836026 4.8578833 + 4 CARB 2.8218635 * 2.4194307 * 5.0438721 4.5776845 5.1068727 + 5 CARB 4.5448217 3.7044487 5.6971230 2.4454587 * 3.5681510 + 6 CARB 0.0000000 1.4091442 * 2.4040502 * 3.4099294 2.4164790 * + 7 CARB 1.4091442 * 0.0000000 3.7032952 2.7830432 * 2.9061030 * + 8 OXYG 2.4040502 * 3.7032952 0.0000000 4.7481903 2.2716400 * + 9 OXYG 3.4099294 2.7830432 * 4.7481903 0.0000000 3.3616108 + 10 OXYG 2.4164790 * 2.9061030 * 2.2716400 * 3.3616108 0.0000000 + 11 CARB 1.4785926 * 2.5752840 * 1.2393369 * 3.7188395 1.3779327 * + 12 CARB 3.2829028 2.4365207 * 4.7232392 1.2259515 * 2.9329168 * + 13 OXYG 2.4619568 * 1.4071640 * 4.2647549 2.3103031 * 2.6645855 * + 14 HYDR 3.2460060 3.8784915 2.3169555 * 4.0746872 0.9821595 * + 15 HYDR 2.1367249 * 3.3858674 2.4138371 * 5.2132400 3.9476416 + 16 HYDR 3.4092933 2.1356781 * 5.7962541 3.6718759 4.9389454 + 17 HYDR 3.4236340 3.8799901 4.8247821 5.9706676 5.8019282 + 18 HYDR 3.9070053 3.4001768 6.1041511 5.3613367 6.1714046 + 19 HYDR 4.5579293 3.9399067 5.3602921 3.1416917 3.1047720 + 20 HYDR 5.2974949 4.5381492 6.2692595 2.6076512 * 4.1947822 + 21 HYDR 5.0583471 3.9974478 6.4788970 3.1421938 4.3786600 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4500204 * 4.5528039 3.7238248 4.3738834 1.0840526 * + 2 CARB 3.8361043 3.3212879 2.3901290 * 5.2692638 3.8714197 + 3 CARB 3.7533927 5.0846309 4.2006603 5.6442937 2.1644397 * + 4 CARB 4.2964543 4.5803410 3.6798217 6.0159713 3.4082749 + 5 CARB 4.5619134 1.4967854 * 2.3704220 * 4.1426728 6.6383905 + 6 CARB 1.4785926 * 3.2829028 2.4619568 * 3.2460060 2.1367249 * + 7 CARB 2.5752840 * 2.4365207 * 1.4071640 * 3.8784915 3.3858674 + 8 OXYG 1.2393369 * 4.7232392 4.2647549 2.3169555 * 2.4138371 * + 9 OXYG 3.7188395 1.2259515 * 2.3103031 * 4.0746872 5.2132400 + 10 OXYG 1.3779327 * 2.9329168 * 2.6645855 * 0.9821595 * 3.9476416 + 11 CARB 0.0000000 3.5545543 3.0260322 1.9272382 * 2.5802645 * + 12 CARB 3.5545543 0.0000000 1.4031906 * 3.7174755 5.3381603 + 13 OXYG 3.0260322 1.4031906 * 0.0000000 3.6049774 4.5915130 + 14 HYDR 1.9272382 * 3.7174755 3.6049774 0.0000000 4.4379505 + 15 HYDR 2.5802645 * 5.3381603 4.5915130 4.4379505 0.0000000 + 16 HYDR 4.7066282 3.3600997 2.5686861 * 5.9209903 4.9544925 + 17 HYDR 4.6004760 6.1462062 5.2851385 6.5235864 2.4984361 * + 18 HYDR 5.3813711 5.3939530 4.5406220 7.0910893 4.3129808 + 19 HYDR 4.2964429 2.1266241 * 2.6083146 * 3.5243694 6.6027058 + 20 HYDR 5.2158225 2.1252707 * 3.3100283 4.6327306 7.3160674 + 21 HYDR 5.2881227 2.1407222 * 2.6415751 * 5.0227853 7.1922624 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8710071 2.1504623 * 3.4017812 5.9616767 6.6170304 + 2 CARB 1.0836073 * 3.4065967 2.1516453 * 4.9812749 5.3591500 + 3 CARB 3.4140021 1.0845749 * 2.1628596 * 6.6996210 7.2074999 + 4 CARB 2.1693854 * 2.1615371 * 1.0851638 * 6.2841267 6.6619339 + 5 CARB 4.3892783 7.5414858 6.6603936 1.0940333 * 1.0909175 * + 6 CARB 3.4092933 3.4236340 3.9070053 4.5579293 5.2974949 + 7 CARB 2.1356781 * 3.8799901 3.4001768 3.9399067 4.5381492 + 8 OXYG 5.7962541 4.8247821 6.1041511 5.3602921 6.2692595 + 9 OXYG 3.6718759 5.9706676 5.3613367 3.1416917 2.6076512 * + 10 OXYG 4.9389454 5.8019282 6.1714046 3.1047720 4.1947822 + 11 CARB 4.7066282 4.6004760 5.3813711 4.2964429 5.2158225 + 12 CARB 3.3600997 6.1462062 5.3939530 2.1266241 * 2.1252707 * + 13 OXYG 2.5686861 * 5.2851385 4.5406220 2.6083146 * 3.3100283 + 14 HYDR 5.9209903 6.5235864 7.0910893 3.5243694 4.6327306 + 15 HYDR 4.9544925 2.4984361 * 4.3129808 6.6027058 7.3160674 + 16 HYDR 0.0000000 4.3169823 2.5002060 * 4.9548394 5.1765135 + 17 HYDR 4.3169823 0.0000000 2.4972228 * 7.7766353 8.2644055 + 18 HYDR 2.5002060 * 2.4972228 * 0.0000000 7.1316259 7.4041371 + 19 HYDR 4.9548394 7.7766353 7.1316259 0.0000000 1.7910684 * + 20 HYDR 5.1765135 8.2644055 7.4041371 1.7910684 * 0.0000000 + 21 HYDR 4.1873206 7.8168091 6.6221309 1.7685905 * 1.7868160 * + + 21 HYDR + + 1 CARB 6.3488032 + 2 CARB 4.5885906 + 3 CARB 6.7419286 + 4 CARB 5.9812848 + 5 CARB 1.0946617 * + 6 CARB 5.0583471 + 7 CARB 3.9974478 + 8 OXYG 6.4788970 + 9 OXYG 3.1421938 + 10 OXYG 4.3786600 + 11 CARB 5.2881227 + 12 CARB 2.1407222 * + 13 OXYG 2.6415751 * + 14 HYDR 5.0227853 + 15 HYDR 7.1922624 + 16 HYDR 4.1873206 + 17 HYDR 7.8168091 + 18 HYDR 6.6221309 + 19 HYDR 1.7685905 * + 20 HYDR 1.7868160 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1425978614 -648.1425978614 0.009425352 0.004186259 0.000000000 1.000000000 25647398 598091 + 2 1 0 -648.1432209433 -0.0006230819 0.001393311 0.000515373 0.000000000 1.000000000 24189954 711920 + 3 2 0 -648.1432236291 -0.0000026858 0.001020962 0.000835275 0.000000000 1.000000000 22655503 760048 + 4 3 0 -648.1432291356 -0.0000055065 0.000510569 0.000423218 0.000000000 1.000000000 21997126 780767 + 5 4 0 -648.1432298472 -0.0000007116 0.000162419 0.000139242 0.000000000 1.000000000 20752869 813169 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1458965415 -0.0026666943 0.003624585 0.001381532 25647374 598088 + 7 6 0 -648.1459407664 -0.0000442249 0.001681948 0.000662937 23739167 728201 + 8 7 0 -648.1459362394 0.0000045270 0.001066828 0.001412511 22253512 772860 + 9 8 0 -648.1459432409 -0.0000070015 0.000249737 0.000118980 21534464 792662 + 10 9 0 -648.1459433740 -0.0000001331 0.000071184 0.000055692 19871018 834651 + 11 10 0 -648.1459434072 -0.0000000332 0.000031603 0.000022042 18845640 859933 + 12 11 0 -648.1459434093 -0.0000000021 0.000012517 0.000015352 17135861 896917 + 13 12 0 -648.1459434101 -0.0000000009 0.000003383 0.000004061 15836711 926547 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.4 SECONDS ( 7.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.5, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1459434101 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3249721755 + TOTAL ELECTRON NUMBER = 94.0000472244 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.00 TOTAL CPU TIME = 600.5 ( 10.0 MIN) + TOTAL WALL CLOCK TIME= 601.3 SECONDS, CPU UTILIZATION IS 99.87% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 600.7 ( 10.0 MIN) + TOTAL WALL CLOCK TIME= 601.5 SECONDS, CPU UTILIZATION IS 99.87% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.16 TOTAL CPU TIME = 630.8 ( 10.5 MIN) + TOTAL WALL CLOCK TIME= 631.7 SECONDS, CPU UTILIZATION IS 99.87% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 99.87% + + NSERCH= 4 ENERGY= -648.1459434 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0011452 0.0009354 -0.0001438 + 2 CARBON 6.0 0.0002471 0.0001292 -0.0002623 + 3 CARBON 6.0 -0.0003801 0.0000396 -0.0003004 + 4 CARBON 6.0 0.0002981 -0.0002549 0.0005659 + 5 CARBON 6.0 0.0010215 0.0000107 -0.0011295 + 6 CARBON 6.0 -0.0016034 -0.0013337 -0.0000076 + 7 CARBON 6.0 -0.0019647 0.0018946 -0.0004192 + 8 OXYGEN 8.0 -0.0010708 0.0012325 0.0000186 + 9 OXYGEN 8.0 -0.0001079 -0.0000373 -0.0001251 + 10 OXYGEN 8.0 0.0014210 0.0003792 -0.0002831 + 11 CARBON 6.0 -0.0000581 -0.0014795 -0.0005677 + 12 CARBON 6.0 0.0005556 0.0014820 -0.0002311 + 13 OXYGEN 8.0 0.0009516 -0.0029831 0.0020174 + 14 HYDROGEN 1.0 0.0004683 0.0002773 -0.0001599 + 15 HYDROGEN 1.0 -0.0004838 -0.0003668 0.0001854 + 16 HYDROGEN 1.0 -0.0002260 -0.0002489 -0.0001813 + 17 HYDROGEN 1.0 0.0000109 0.0000113 0.0000542 + 18 HYDROGEN 1.0 -0.0000706 0.0000699 -0.0000196 + 19 HYDROGEN 1.0 0.0000433 0.0000525 0.0002270 + 20 HYDROGEN 1.0 -0.0000578 -0.0000166 0.0002704 + 21 HYDROGEN 1.0 -0.0001394 0.0002064 0.0004918 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0047418 -0.0011993 + 2 SYM.CRD. 0.9865032 -0.0019260 + 3 SYM.CRD. 0.0046871 -0.0007222 + 4 SYM.CRD. -0.4808182 0.0020127 + 5 SYM.CRD. 1.7074907 -0.0007576 + 6 SYM.CRD. -2.4696003 0.0019341 + 7 SYM.CRD. 1.2230721 -0.0000847 + 8 SYM.CRD. 1.1754234 0.0005672 + 9 SYM.CRD. 1.5368861 -0.0013523 + 10 SYM.CRD. 0.8564574 -0.0002280 + 11 SYM.CRD. 0.0631899 -0.0007956 + 12 SYM.CRD. 0.2434783 0.0002581 + 13 SYM.CRD. -2.5291221 0.0000886 + 14 SYM.CRD. 0.2479375 0.0000613 + 15 SYM.CRD. 1.4816189 -0.0005379 + 16 SYM.CRD. 1.6950523 0.0001798 + 17 SYM.CRD. 0.3586100 0.0003467 + 18 SYM.CRD. -0.1235613 -0.0001908 + 19 SYM.CRD. 0.9323564 0.0003964 + 20 SYM.CRD. -1.3338599 -0.0006329 + 21 SYM.CRD. -0.7694166 -0.0003367 + 22 SYM.CRD. 0.4466835 -0.0000624 + 23 SYM.CRD. -2.0200752 0.0003290 + 24 SYM.CRD. 0.5852340 0.0001902 + 25 SYM.CRD. 0.0099403 -0.0000200 + 26 SYM.CRD. 0.5614127 0.0000077 + 27 SYM.CRD. 2.2266377 -0.0004864 + 28 SYM.CRD. 0.8286058 -0.0012901 + 29 SYM.CRD. -0.1466954 0.0009266 + 30 SYM.CRD. -1.8431600 0.0005534 + 31 SYM.CRD. 0.2987500 -0.0005034 + 32 SYM.CRD. -0.1057658 -0.0012343 + 33 SYM.CRD. 0.3481331 -0.0003643 + 34 SYM.CRD. 0.1171486 -0.0012364 + 35 SYM.CRD. -0.7247013 0.0004247 + 36 SYM.CRD. 0.4468344 -0.0007896 + 37 SYM.CRD. -0.1210951 -0.0003311 + 38 SYM.CRD. 0.2892394 -0.0012109 + 39 SYM.CRD. -1.2240997 0.0001417 + 40 SYM.CRD. -0.1777487 0.0005268 + 41 SYM.CRD. -0.4143943 -0.0008577 + 42 SYM.CRD. 0.3218524 0.0005322 + 43 SYM.CRD. -0.0941826 0.0007155 + 44 SYM.CRD. 0.2566818 0.0004313 + 45 SYM.CRD. 0.2213168 -0.0004712 + 46 SYM.CRD. 0.3005134 -0.0006311 + 47 SYM.CRD. 0.1676887 -0.0000797 + 48 SYM.CRD. 2.1217342 0.0005968 + 49 SYM.CRD. 1.3633413 -0.0005700 + 50 SYM.CRD. -0.5368371 -0.0001536 + 51 SYM.CRD. -1.0707056 0.0000618 + 52 SYM.CRD. -0.2096407 0.0008448 + 53 SYM.CRD. 0.8121367 -0.0005790 + 54 SYM.CRD. -0.3792849 0.0009276 + 55 SYM.CRD. 0.3246189 -0.0000079 + 56 SYM.CRD. -0.0081898 0.0000897 + 57 SYM.CRD. 0.2986995 0.0000856 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0029994 RMS GRADIENT = 0.0008225 + + NSERCH: 4 E= -648.1459434101 GRAD. MAX= 0.0029994 R.M.S.= 0.0008225 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001523905 + PREDICTED ENERGY CHANGE WAS -0.0001125448 RATIO= 1.354 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.069443 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.01464005 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00070320 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.17181 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1004657691 -0.2004017582 0.3118164173 + CARBON 6.0 0.7516078381 2.0588275789 -0.6071404099 + CARBON 6.0 2.8132945360 0.9624393525 0.0343695554 + CARBON 6.0 2.1357728491 2.0978270828 -0.4290264319 + CARBON 6.0 -3.6558231059 1.0095853825 -0.0829659798 + CARBON 6.0 0.7012435657 -0.2645739526 0.1396933005 + CARBON 6.0 0.0403274351 0.8913898878 -0.3233645045 + OXYGEN 8.0 0.6887466402 -2.5425902803 0.9064422317 + OXYGEN 8.0 -1.9185358149 1.3377672490 1.6065237388 + OXYGEN 8.0 -1.2913927449 -1.6310771072 0.2688180068 + CARBON 6.0 0.0704914450 -1.5600980730 0.4715204808 + CARBON 6.0 -2.2620578525 1.1109358834 0.4519026641 + OXYGEN 8.0 -1.3416308497 0.9079978227 -0.5897930448 + HYDROGEN 1.0 -1.5967304573 -2.5284068515 0.5267162524 + HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648606 + HYDROGEN 1.0 0.2016300994 2.9191558662 -0.9702434474 + HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556285 + HYDROGEN 1.0 2.6805096575 3.0099136491 -0.6502553101 + HYDROGEN 1.0 -3.7916006684 0.0289195761 -0.5495624820 + HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218009 + HYDROGEN 1.0 -3.8206961307 1.7629569646 -0.8604467302 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0486835 1.0841167 + 2 STRETCH 1 6 2.6668361 1.4112290 + 3 STRETCH 1 3 2.6302522 1.3918696 + 4 STRETCH 2 7 2.6384252 1.3961946 + 5 STRETCH 2 4 2.6382892 1.3961226 + 6 STRETCH 2 16 2.0479644 1.0837362 + 7 STRETCH 3 4 2.6475572 1.4010270 + 8 STRETCH 3 17 2.0495957 1.0845994 + 9 STRETCH 4 18 2.0506638 1.0851646 + 10 STRETCH 5 20 2.0602014 1.0902117 + 11 STRETCH 5 12 2.8276123 1.4963081 + 12 STRETCH 5 21 2.0694253 1.0950928 + 13 STRETCH 5 19 2.0682386 1.0944648 + 14 STRETCH 6 11 2.7942014 1.4786278 + 15 STRETCH 6 7 2.6641015 1.4097819 + 16 STRETCH 7 13 2.6597977 1.4075044 + 17 STRETCH 8 11 2.3425647 1.2396319 + 18 STRETCH 9 12 2.3164446 1.2258098 + 19 STRETCH 10 14 1.8563067 0.9823153 + 20 STRETCH 10 11 2.6053934 1.3787149 + 21 STRETCH 12 13 2.6547117 1.4048130 + 22 BEND 1 3 17 2.0948745 120.0274672 + 23 BEND 1 3 4 2.0889930 119.6904840 + 24 BEND 1 6 11 2.0213014 115.8120406 + 25 BEND 1 6 7 2.0573637 117.8782552 + 26 BEND 2 7 13 2.0396412 116.8628343 + 27 BEND 2 4 3 2.0932483 119.9342952 + 28 BEND 2 7 6 2.1101061 120.9001735 + 29 BEND 2 4 18 2.0888106 119.6800343 + 30 BEND 3 1 6 2.1193555 121.4301263 + 31 BEND 3 1 15 2.1207982 121.5127870 + 32 BEND 3 4 18 2.1011260 120.3856503 + 33 BEND 4 3 17 2.0993167 120.2819888 + 34 BEND 4 2 16 2.1219911 121.5811350 + 35 BEND 4 2 7 2.0972913 120.1659422 + 36 BEND 5 12 13 1.9128761 109.5997283 + 37 BEND 5 12 9 2.2271967 127.6089708 + 38 BEND 6 11 8 2.1656702 124.0837612 + 39 BEND 6 7 13 2.1319325 122.1507331 + 40 BEND 6 1 15 2.0430264 117.0567912 + 41 BEND 6 11 10 2.0191522 115.6888988 + 42 BEND 7 13 12 2.0997670 120.3077858 + 43 BEND 7 6 11 2.2045194 126.3096575 + 44 BEND 7 2 16 2.0638879 118.2520664 + 45 BEND 8 11 10 2.0983627 120.2273272 + 46 BEND 9 12 13 2.1431053 122.7908899 + 47 BEND 11 10 14 1.8917469 108.3891112 + 48 BEND 12 5 19 1.9056605 109.1863013 + 49 BEND 12 5 21 1.9256203 110.3299158 + 50 BEND 12 5 20 1.9155994 109.7557593 + 51 BEND 19 5 21 1.8703221 107.1615619 + 52 BEND 19 5 20 1.9270879 110.4140046 + 53 BEND 20 5 21 1.9191160 109.9572499 + 54 TORSION 1 6 7 13 3.0855760 176.7904833 + 55 TORSION 1 3 4 18 -3.1399857 -179.9079295 + 56 TORSION 1 6 7 2 0.0047874 0.2743005 + 57 TORSION 1 3 4 2 0.0025104 0.1438363 + 58 TORSION 1 6 11 10 -3.1127896 -178.3497045 + 59 TORSION 1 6 11 8 0.0295191 1.6913175 + 60 TORSION 2 7 6 11 -3.1382420 -179.8080204 + 61 TORSION 2 4 3 17 -3.1375278 -179.7670995 + 62 TORSION 2 7 13 12 -1.7478906 -100.1467526 + 63 TORSION 3 1 6 7 -0.0011446 -0.0655789 + 64 TORSION 3 4 2 16 -3.1345216 -179.5948576 + 65 TORSION 3 4 2 7 0.0010917 0.0625485 + 66 TORSION 3 1 6 11 -3.1414511 -179.9918902 + 67 TORSION 4 2 7 13 -3.0887077 -176.9699134 + 68 TORSION 4 3 1 15 -3.1405089 -179.9379043 + 69 TORSION 4 2 7 6 -0.0048184 -0.2760755 + 70 TORSION 4 3 1 6 -0.0024694 -0.1414863 + 71 TORSION 5 12 13 7 -3.0882070 -176.9412252 + 72 TORSION 6 11 10 14 -3.1353957 -179.6449392 + 73 TORSION 6 7 13 12 1.4521842 83.2040249 + 74 TORSION 6 7 2 16 3.1309915 179.3925996 + 75 TORSION 6 1 3 17 3.1375728 179.7696790 + 76 TORSION 7 6 11 10 0.0302139 1.7311274 + 77 TORSION 7 6 11 8 -3.1106628 -178.2278506 + 78 TORSION 7 2 4 18 -3.1396039 -179.8860531 + 79 TORSION 7 6 1 15 3.1370467 179.7395334 + 80 TORSION 7 13 12 9 0.0571740 3.2758304 + 81 TORSION 8 11 10 14 0.0055107 0.3157392 + 82 TORSION 9 12 5 19 -2.1373543 -122.4613795 + 83 TORSION 9 12 5 21 2.0946742 120.0159914 + 84 TORSION 9 12 5 20 -0.0227664 -1.3044209 + 85 TORSION 11 6 1 15 -0.0032599 -0.1867779 + 86 TORSION 11 6 7 13 -0.0574534 -3.2918377 + 87 TORSION 13 12 5 19 1.0082584 57.7689534 + 88 TORSION 13 12 5 21 -1.0428984 -59.7536757 + 89 TORSION 13 12 5 20 3.1228463 178.9259121 + 90 TORSION 13 7 2 16 0.0471023 2.6987617 + 91 TORSION 15 1 3 17 -0.0004667 -0.0267390 + 92 TORSION 16 2 4 18 0.0079681 0.4565408 + 93 TORSION 17 3 4 18 0.0031614 0.1811348 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7871162 * 1.3918696 * 2.4149432 * 5.8953188 + 2 CARB 2.7871162 * 0.0000000 2.4216016 * 1.3961226 * 4.5608240 + 3 CARB 1.3918696 * 2.4216016 * 0.0000000 1.4010270 * 6.4703534 + 4 CARB 2.4149432 * 1.3961226 * 1.4010270 * 0.0000000 5.9031019 + 5 CARB 5.8953188 4.5608240 6.4703534 5.9031019 0.0000000 + 6 CARB 1.4112290 * 2.4410022 * 2.4448751 * 2.8217468 * 4.5450071 + 7 CARB 2.4165334 * 1.3961946 * 2.7968497 * 2.4202369 * 3.7058454 + 8 OXYG 2.7986386 * 4.8443710 4.1903994 5.0409161 5.6984355 + 9 OXYG 4.4938407 3.5425844 5.0002758 4.5998450 2.4454541 * + 10 OXYG 3.6814922 4.3077316 4.8610443 5.1124532 3.5619350 + 11 CARB 2.4484843 * 3.8371932 3.7519681 4.2961365 4.5602794 + 12 CARB 4.5575040 3.3320042 5.0946626 4.5924836 1.4963081 * + 13 OXYG 3.7268591 2.3887985 * 4.2018981 3.6788417 2.3712190 * + 14 HYDR 4.3743628 5.2766508 5.6459484 6.0205536 4.1387153 + 15 HYDR 1.0841167 * 3.8708299 2.1656481 * 3.4089437 6.6384160 + 16 HYDR 3.8705160 1.0837362 * 3.4144953 2.1698859 * 4.3947316 + 17 HYDR 2.1504723 * 3.4060815 1.0845994 * 2.1614164 * 7.5483784 + 18 HYDR 3.4011995 2.1510662 * 2.1629827 * 1.0851646 * 6.6687513 + 19 HYDR 5.9591114 4.9764028 6.6960493 6.2792248 1.0944648 * + 20 HYDR 6.6247333 5.3725870 7.2213086 6.6779031 1.0902117 * + 21 HYDR 6.3473724 4.5888634 6.7417621 5.9814533 1.0950928 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4112290 * 2.4165334 * 2.7986386 * 4.4938407 3.6814922 + 2 CARB 2.4410022 * 1.3961946 * 4.8443710 3.5425844 4.3077316 + 3 CARB 2.4448751 * 2.7968497 * 4.1903994 5.0002758 4.8610443 + 4 CARB 2.8217468 * 2.4202369 * 5.0409161 4.5998450 5.1124532 + 5 CARB 4.5450071 3.7058454 5.6984355 2.4454541 * 3.5619350 + 6 CARB 0.0000000 1.4097819 * 2.4036261 * 3.4032827 2.4196288 * + 7 CARB 1.4097819 * 0.0000000 3.7047391 2.7858332 * 2.9132454 * + 8 OXYG 2.4036261 * 3.7047391 0.0000000 4.7270721 2.2712052 * + 9 OXYG 3.4032827 2.7858332 * 4.7270721 0.0000000 3.3161426 + 10 OXYG 2.4196288 * 2.9132454 * 2.2712052 * 3.3161426 0.0000000 + 11 CARB 1.4786278 * 2.5773136 * 1.2396319 * 3.6935194 1.3787149 * + 12 CARB 3.2818680 2.4393068 * 4.7182737 1.2258098 * 2.9145061 * + 13 OXYG 2.4658489 * 1.4075044 * 4.2740743 2.3111314 * 2.6807906 * + 14 HYDR 3.2489092 3.8855637 2.3168510 * 4.0270144 0.9823153 * + 15 HYDR 2.1351186 * 3.3857341 2.4043413 * 5.2115564 3.9433643 + 16 HYDR 3.4084760 2.1345505 * 5.7956797 3.6926444 4.9466161 + 17 HYDR 3.4241707 3.8814380 4.8195287 5.9898326 5.8044779 + 18 HYDR 3.9068891 3.4008179 6.1008792 5.3889094 6.1773376 + 19 HYDR 4.5548723 3.9342971 5.3671337 3.1416814 3.1106873 + 20 HYDR 5.2991386 4.5431911 6.2662277 2.6135628 * 4.1742354 + 21 HYDR 5.0556009 3.9944448 6.4803324 3.1440330 4.3808768 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4484843 * 4.5575040 3.7268591 4.3743628 1.0841167 * + 2 CARB 3.8371932 3.3320042 2.3887985 * 5.2766508 3.8708299 + 3 CARB 3.7519681 5.0946626 4.2018981 5.6459484 2.1656481 * + 4 CARB 4.2961365 4.5924836 3.6788417 6.0205536 3.4089437 + 5 CARB 4.5602794 1.4963081 * 2.3712190 * 4.1387153 6.6384160 + 6 CARB 1.4786278 * 3.2818680 2.4658489 * 3.2489092 2.1351186 * + 7 CARB 2.5773136 * 2.4393068 * 1.4075044 * 3.8855637 3.3857341 + 8 OXYG 1.2396319 * 4.7182737 4.2740743 2.3168510 * 2.4043413 * + 9 OXYG 3.6935194 1.2258098 * 2.3111314 * 4.0270144 5.2115564 + 10 OXYG 1.3787149 * 2.9145061 * 2.6807906 * 0.9823153 * 3.9433643 + 11 CARB 0.0000000 3.5462083 3.0351232 1.9288072 * 2.5742905 * + 12 CARB 3.5462083 0.0000000 1.4048130 * 3.7004153 5.3388196 + 13 OXYG 3.0351232 1.4048130 * 0.0000000 3.6222294 4.5935260 + 14 HYDR 1.9288072 * 3.7004153 3.6222294 0.0000000 4.4318305 + 15 HYDR 2.5742905 * 5.3388196 4.5935260 4.4318305 0.0000000 + 16 HYDR 4.7073981 3.3707443 2.5634261 * 5.9288219 4.9539535 + 17 HYDR 4.5989435 6.1573715 5.2863427 6.5242778 2.5013191 * + 18 HYDR 5.3810392 5.4083123 4.5386474 7.0959875 4.3140681 + 19 HYDR 4.2992259 2.1244277 * 2.6032190 * 3.5377605 6.5984946 + 20 HYDR 5.2092811 2.1284479 * 3.3130998 4.6106963 7.3192786 + 21 HYDR 5.2875488 2.1393330 * 2.6362802 * 5.0285234 7.1885583 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8705160 2.1504723 * 3.4011995 5.9591114 6.6247333 + 2 CARB 1.0837362 * 3.4060815 2.1510662 * 4.9764028 5.3725870 + 3 CARB 3.4144953 1.0845994 * 2.1629827 * 6.6960493 7.2213086 + 4 CARB 2.1698859 * 2.1614164 * 1.0851646 * 6.2792248 6.6779031 + 5 CARB 4.3947316 7.5483784 6.6687513 1.0944648 * 1.0902117 * + 6 CARB 3.4084760 3.4241707 3.9068891 4.5548723 5.2991386 + 7 CARB 2.1345505 * 3.8814380 3.4008179 3.9342971 4.5431911 + 8 OXYG 5.7956797 4.8195287 6.1008792 5.3671337 6.2662277 + 9 OXYG 3.6926444 5.9898326 5.3889094 3.1416814 2.6135628 * + 10 OXYG 4.9466161 5.8044779 6.1773376 3.1106873 4.1742354 + 11 CARB 4.7073981 4.5989435 5.3810392 4.2992259 5.2092811 + 12 CARB 3.3707443 6.1573715 5.4083123 2.1244277 * 2.1284479 * + 13 OXYG 2.5634261 * 5.2863427 4.5386474 2.6032190 * 3.3130998 + 14 HYDR 5.9288219 6.5242778 7.0959875 3.5377605 4.6106963 + 15 HYDR 4.9539535 2.5013191 * 4.3140681 6.5984946 7.3192786 + 16 HYDR 0.0000000 4.3173304 2.5010944 * 4.9473559 5.1903301 + 17 HYDR 4.3173304 0.0000000 2.4968403 * 7.7733684 8.2800775 + 18 HYDR 2.5010944 * 2.4968403 * 0.0000000 7.1263368 7.4234024 + 19 HYDR 4.9473559 7.7733684 7.1263368 0.0000000 1.7940994 * + 20 HYDR 5.1903301 8.2800775 7.4234024 1.7940994 * 0.0000000 + 21 HYDR 4.1866406 7.8169175 6.6230475 1.7619254 * 1.7896311 * + + 21 HYDR + + 1 CARB 6.3473724 + 2 CARB 4.5888634 + 3 CARB 6.7417621 + 4 CARB 5.9814533 + 5 CARB 1.0950928 * + 6 CARB 5.0556009 + 7 CARB 3.9944448 + 8 OXYG 6.4803324 + 9 OXYG 3.1440330 + 10 OXYG 4.3808768 + 11 CARB 5.2875488 + 12 CARB 2.1393330 * + 13 OXYG 2.6362802 * + 14 HYDR 5.0285234 + 15 HYDR 7.1885583 + 16 HYDR 4.1866406 + 17 HYDR 7.8169175 + 18 HYDR 6.6230475 + 19 HYDR 1.7619254 * + 20 HYDR 1.7896311 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 99.87% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.7 SECONDS, CPU UTILIZATION IS 99.87% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1426778569 -648.1426778569 0.012345526 0.005371430 0.000000000 1.000000000 25637356 598310 + 2 1 0 -648.1435538938 -0.0008760368 0.001883710 0.000643608 0.000000000 1.000000000 24231418 710834 + 3 2 0 -648.1435567447 -0.0000028509 0.001275161 0.001249252 0.000000000 1.000000000 22733385 758812 + 4 3 0 -648.1435646979 -0.0000079532 0.000580304 0.000448274 0.000000000 1.000000000 22111556 777435 + 5 4 0 -648.1435655063 -0.0000008083 0.000181778 0.000108362 0.000000000 1.000000000 20815766 811683 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1460193643 -0.0024538581 0.003609036 0.001322284 25637338 598315 + 7 6 0 -648.1460624576 -0.0000430932 0.001614452 0.000613541 23734345 728564 + 8 7 0 -648.1460581003 0.0000043572 0.001047460 0.001314290 22239407 773061 + 9 8 0 -648.1460648395 -0.0000067392 0.000248392 0.000120069 21535755 792534 + 10 9 0 -648.1460649665 -0.0000001270 0.000070095 0.000054240 19845259 835055 + 11 10 0 -648.1460649982 -0.0000000317 0.000030249 0.000019976 18802303 860789 + 12 11 0 -648.1460650003 -0.0000000021 0.000012136 0.000014190 17148999 896686 + 13 12 0 -648.1460650012 -0.0000000008 0.000003464 0.000004132 15795650 927615 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.9 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1460650012 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3234127510 + TOTAL ELECTRON NUMBER = 93.9999302843 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.61 TOTAL CPU TIME = 733.4 ( 12.2 MIN) + TOTAL WALL CLOCK TIME= 734.3 SECONDS, CPU UTILIZATION IS 99.88% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 733.6 ( 12.2 MIN) + TOTAL WALL CLOCK TIME= 734.5 SECONDS, CPU UTILIZATION IS 99.88% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.05 TOTAL CPU TIME = 763.7 ( 12.7 MIN) + TOTAL WALL CLOCK TIME= 764.6 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 766.6 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.5 SECONDS, CPU UTILIZATION IS 99.88% + + NSERCH= 5 ENERGY= -648.1460650 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0017719 0.0012066 -0.0003899 + 2 CARBON 6.0 0.0009907 0.0004624 0.0001581 + 3 CARBON 6.0 -0.0005848 -0.0002561 -0.0001756 + 4 CARBON 6.0 0.0000102 -0.0003437 0.0003816 + 5 CARBON 6.0 0.0003604 0.0003649 0.0011506 + 6 CARBON 6.0 -0.0010805 -0.0015604 0.0001482 + 7 CARBON 6.0 -0.0023040 0.0018198 -0.0004858 + 8 OXYGEN 8.0 -0.0009873 0.0010120 0.0001666 + 9 OXYGEN 8.0 -0.0000395 -0.0001422 0.0000662 + 10 OXYGEN 8.0 0.0009007 -0.0003258 0.0001609 + 11 CARBON 6.0 0.0004391 -0.0006446 -0.0007326 + 12 CARBON 6.0 0.0000055 0.0015769 -0.0006961 + 13 OXYGEN 8.0 0.0011712 -0.0024567 0.0011532 + 14 HYDROGEN 1.0 0.0002627 0.0000381 -0.0001781 + 15 HYDROGEN 1.0 -0.0007501 -0.0005790 0.0001842 + 16 HYDROGEN 1.0 -0.0004496 -0.0002888 -0.0001540 + 17 HYDROGEN 1.0 0.0000226 0.0000812 0.0000722 + 18 HYDROGEN 1.0 -0.0000850 0.0000603 -0.0000614 + 19 HYDROGEN 1.0 0.0002840 0.0002985 -0.0006105 + 20 HYDROGEN 1.0 -0.0000220 -0.0000031 0.0000678 + 21 HYDROGEN 1.0 0.0000840 -0.0003204 -0.0002256 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1009067 0.0016019 + 2 SYM.CRD. 0.9268167 -0.0014759 + 3 SYM.CRD. 0.1879248 0.0003112 + 4 SYM.CRD. -0.0965871 0.0012272 + 5 SYM.CRD. 1.9845247 -0.0013887 + 6 SYM.CRD. -1.8210450 0.0010061 + 7 SYM.CRD. 2.1096384 0.0001290 + 8 SYM.CRD. 1.0636084 0.0001575 + 9 SYM.CRD. 1.4965011 -0.0010259 + 10 SYM.CRD. 0.8580814 -0.0001074 + 11 SYM.CRD. 0.0537826 -0.0001760 + 12 SYM.CRD. 0.7709669 0.0001003 + 13 SYM.CRD. -2.3036161 -0.0001087 + 14 SYM.CRD. 0.2854588 -0.0001109 + 15 SYM.CRD. 1.4653732 -0.0002682 + 16 SYM.CRD. 1.6382323 0.0004471 + 17 SYM.CRD. -0.1557780 0.0003955 + 18 SYM.CRD. 0.3742582 -0.0002003 + 19 SYM.CRD. 1.1287095 0.0001461 + 20 SYM.CRD. -1.1259951 -0.0003982 + 21 SYM.CRD. -0.7301722 -0.0000931 + 22 SYM.CRD. -0.0641378 0.0000042 + 23 SYM.CRD. -1.8296631 0.0001497 + 24 SYM.CRD. 0.5277971 -0.0004436 + 25 SYM.CRD. -0.0149232 -0.0005217 + 26 SYM.CRD. 0.5601230 0.0000609 + 27 SYM.CRD. 1.7800004 -0.0001791 + 28 SYM.CRD. 0.8720314 -0.0009951 + 29 SYM.CRD. 0.0537359 0.0006297 + 30 SYM.CRD. -1.0684337 0.0003055 + 31 SYM.CRD. 1.1070511 -0.0001785 + 32 SYM.CRD. 0.0808207 -0.0006283 + 33 SYM.CRD. 0.2189928 -0.0003453 + 34 SYM.CRD. 0.1223324 -0.0008825 + 35 SYM.CRD. -0.8024246 0.0005014 + 36 SYM.CRD. 0.4128502 -0.0007304 + 37 SYM.CRD. -0.1641993 -0.0001815 + 38 SYM.CRD. 0.3188333 -0.0007990 + 39 SYM.CRD. -1.2243019 -0.0001259 + 40 SYM.CRD. -0.1355764 0.0000727 + 41 SYM.CRD. -0.3361778 -0.0006997 + 42 SYM.CRD. -0.1553403 0.0002667 + 43 SYM.CRD. -0.0314249 0.0008754 + 44 SYM.CRD. 0.3182658 0.0007240 + 45 SYM.CRD. 0.3739119 -0.0010203 + 46 SYM.CRD. 0.3037076 -0.0010219 + 47 SYM.CRD. 0.1839909 0.0001136 + 48 SYM.CRD. 2.9359989 0.0001877 + 49 SYM.CRD. 1.8278414 -0.0004873 + 50 SYM.CRD. -0.0238362 0.0001401 + 51 SYM.CRD. 0.1373690 0.0002817 + 52 SYM.CRD. -0.2124404 0.0009868 + 53 SYM.CRD. 0.5596422 0.0004570 + 54 SYM.CRD. -0.4813544 0.0009279 + 55 SYM.CRD. 1.0162402 -0.0000018 + 56 SYM.CRD. -0.0378728 0.0000158 + 57 SYM.CRD. 0.3246772 0.0000171 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0024724 RMS GRADIENT = 0.0007832 + + NSERCH: 5 E= -648.1460650012 GRAD. MAX= 0.0024724 R.M.S.= 0.0007832 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001215910 + PREDICTED ENERGY CHANGE WAS -0.0001023313 RATIO= 1.188 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.074048 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00122009 + TRIM/QA STEP HAS LENGTH = 0.070711 + RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00137297 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000015 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.27443 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1046914535 -0.2039373935 0.2985652798 + CARBON 6.0 0.7633590905 2.0678988040 -0.6012159869 + CARBON 6.0 2.8230060185 0.9551005845 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974306 -0.4337407183 + CARBON 6.0 -3.6544622905 0.9917150985 -0.0989779558 + CARBON 6.0 0.7038980116 -0.2568789649 0.1378006796 + CARBON 6.0 0.0471369036 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351605 -2.5367689322 0.9033090387 + OXYGEN 8.0 -1.9295563974 1.2853213390 1.6107360218 + OXYGEN 8.0 -1.3057811559 -1.5946095707 0.3051652713 + CARBON 6.0 0.0624761504 -1.5447797490 0.4801700725 + CARBON 6.0 -2.2648726697 1.0897290201 0.4482016911 + OXYGEN 8.0 -1.3353117399 0.9252732087 -0.5946529756 + HYDROGEN 1.0 -1.6213821332 -2.4865753008 0.5702314742 + HYDROGEN 1.0 2.5960912416 -1.1024932650 0.6536068795 + HYDROGEN 1.0 0.2164716891 2.9328013381 -0.9581482147 + HYDROGEN 1.0 3.8989816967 0.9732396166 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380181 + HYDROGEN 1.0 -3.7735598061 0.0251807594 -0.5995133582 + HYDROGEN 1.0 -4.3814988433 1.1010803696 0.7049635756 + HYDROGEN 1.0 -3.8153651602 1.7601941059 -0.8631106525 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0483540 1.0839423 + 2 STRETCH 1 6 2.6663694 1.4109820 + 3 STRETCH 1 3 2.6303071 1.3918987 + 4 STRETCH 2 7 2.6391039 1.3965537 + 5 STRETCH 2 4 2.6376953 1.3958084 + 6 STRETCH 2 16 2.0480156 1.0837633 + 7 STRETCH 3 4 2.6485663 1.4015610 + 8 STRETCH 3 17 2.0495621 1.0845816 + 9 STRETCH 4 18 2.0506439 1.0851541 + 10 STRETCH 5 20 2.0587304 1.0894333 + 11 STRETCH 5 12 2.8282650 1.4966535 + 12 STRETCH 5 21 2.0703917 1.0956042 + 13 STRETCH 5 19 2.0691495 1.0949468 + 14 STRETCH 6 11 2.7948321 1.4789615 + 15 STRETCH 6 7 2.6626243 1.4090002 + 16 STRETCH 7 13 2.6634992 1.4094632 + 17 STRETCH 8 11 2.3453018 1.2410803 + 18 STRETCH 9 12 2.3161130 1.2256343 + 19 STRETCH 10 14 1.8568103 0.9825818 + 20 STRETCH 10 11 2.6083954 1.3803035 + 21 STRETCH 12 13 2.6581904 1.4066539 + 22 BEND 1 3 17 2.0954246 120.0589875 + 23 BEND 1 3 4 2.0888728 119.6835928 + 24 BEND 1 6 11 2.0229055 115.9039478 + 25 BEND 1 6 7 2.0589400 117.9685739 + 26 BEND 2 7 13 2.0380040 116.7690273 + 27 BEND 2 4 3 2.0933430 119.9397188 + 28 BEND 2 7 6 2.1093905 120.8591715 + 29 BEND 2 4 18 2.0893897 119.7132144 + 30 BEND 3 1 6 2.1184886 121.3804548 + 31 BEND 3 1 15 2.1200688 121.4709941 + 32 BEND 3 4 18 2.1004525 120.3470634 + 33 BEND 4 3 17 2.0988848 120.2572417 + 34 BEND 4 2 16 2.1218301 121.5719076 + 35 BEND 4 2 7 2.0973253 120.1678870 + 36 BEND 5 12 13 1.9122472 109.5636946 + 37 BEND 5 12 9 2.2284296 127.6796087 + 38 BEND 6 11 8 2.1655983 124.0796436 + 39 BEND 6 7 13 2.1339730 122.2676442 + 40 BEND 6 1 15 2.0446150 117.1478090 + 41 BEND 6 11 10 2.0175045 115.5944934 + 42 BEND 7 13 12 2.1014946 120.4067733 + 43 BEND 7 6 11 2.2013285 126.1268347 + 44 BEND 7 2 16 2.0639732 118.2569534 + 45 BEND 8 11 10 2.1000763 120.3255071 + 46 BEND 9 12 13 2.1425023 122.7563372 + 47 BEND 11 10 14 1.8933200 108.4792435 + 48 BEND 12 5 19 1.9027874 109.0216897 + 49 BEND 12 5 21 1.9234737 110.2069246 + 50 BEND 12 5 20 1.9211661 110.0747120 + 51 BEND 19 5 21 1.8591320 106.5204195 + 52 BEND 19 5 20 1.9319613 110.6932310 + 53 BEND 20 5 21 1.9243771 110.2586871 + 54 TORSION 1 6 7 13 3.0697271 175.8824044 + 55 TORSION 1 3 4 18 -3.1410425 -179.9684781 + 56 TORSION 1 6 7 2 -0.0049946 -0.2861709 + 57 TORSION 1 3 4 2 0.0009254 0.0530214 + 58 TORSION 1 6 11 10 -3.1284458 -179.2467432 + 59 TORSION 1 6 11 8 0.0169358 0.9703521 + 60 TORSION 2 7 6 11 3.1312757 179.4088835 + 61 TORSION 2 4 3 17 -3.1379907 -179.7936248 + 62 TORSION 2 7 13 12 -1.7829194 -102.1537581 + 63 TORSION 3 1 6 7 0.0038047 0.2179959 + 64 TORSION 3 4 2 16 -3.1320711 -179.4544525 + 65 TORSION 3 4 2 7 -0.0021295 -0.1220095 + 66 TORSION 3 1 6 11 -3.1330088 -179.5081842 + 67 TORSION 4 2 7 13 -3.0740261 -176.1287210 + 68 TORSION 4 3 1 15 -3.1377883 -179.7820237 + 69 TORSION 4 2 7 6 0.0042406 0.2429673 + 70 TORSION 4 3 1 6 -0.0018220 -0.1043946 + 71 TORSION 5 12 13 7 -3.0795332 -176.4442548 + 72 TORSION 6 11 10 14 -3.1315831 -179.4264931 + 73 TORSION 6 7 13 12 1.4229642 81.5298423 + 74 TORSION 6 7 2 16 3.1345638 179.5972754 + 75 TORSION 6 1 3 17 3.1370995 179.7425595 + 76 TORSION 7 6 11 10 0.0183725 1.0526689 + 77 TORSION 7 6 11 8 -3.1194311 -178.7302358 + 78 TORSION 7 2 4 18 3.1398360 179.8993530 + 79 TORSION 7 6 1 15 3.1400045 179.9090034 + 80 TORSION 7 13 12 9 0.0655995 3.7585726 + 81 TORSION 8 11 10 14 0.0063738 0.3651922 + 82 TORSION 9 12 5 19 -2.1427620 -122.7712177 + 83 TORSION 9 12 5 21 2.1057721 120.6518548 + 84 TORSION 9 12 5 20 -0.0204957 -1.1743157 + 85 TORSION 11 6 1 15 0.0031909 0.1828233 + 86 TORSION 11 6 7 13 -0.0771879 -4.4225413 + 87 TORSION 13 12 5 19 1.0025923 57.4443052 + 88 TORSION 13 12 5 21 -1.0320590 -59.1326223 + 89 TORSION 13 12 5 20 3.1248586 179.0412072 + 90 TORSION 13 7 2 16 0.0562971 3.2255872 + 91 TORSION 15 1 3 17 0.0011332 0.0649304 + 92 TORSION 16 2 4 18 0.0098944 0.5669100 + 93 TORSION 17 3 4 18 0.0032267 0.1848758 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874753 * 1.3918987 * 2.4153461 * 5.8953776 + 2 CARB 2.7874753 * 0.0000000 2.4218586 * 1.3958084 * 4.5746650 + 3 CARB 1.3918987 * 2.4218586 * 0.0000000 1.4015610 * 6.4786500 + 4 CARB 2.4153461 * 1.3958084 * 1.4015610 * 0.0000000 5.9170859 + 5 CARB 5.8953776 4.5746650 6.4786500 5.9170859 0.0000000 + 6 CARB 1.4109820 * 2.4401379 * 2.4440900 * 2.8207210 * 4.5398630 + 7 CARB 2.4167984 * 1.3965537 * 2.7971395 * 2.4202995 * 3.7093316 + 8 OXYG 2.8012788 * 4.8450058 4.1930519 5.0427631 5.6756659 + 9 OXYG 4.4960916 3.5716877 5.0228316 4.6337838 2.4463497 * + 10 OXYG 3.6831150 4.3031193 4.8610363 5.1098040 3.5169177 + 11 CARB 2.4497922 * 3.8356328 3.7526534 4.2956477 4.5370530 + 12 CARB 4.5595016 3.3508628 5.1077064 4.6122961 1.4966535 * + 13 OXYG 3.7291524 2.3895723 * 4.2034901 3.6794528 2.3724602 * + 14 HYDR 4.3781118 5.2728090 5.6481270 6.0194610 4.0840862 + 15 HYDR 1.0839423 * 3.8710300 2.1650951 * 3.4089705 6.6348709 + 16 HYDR 3.8708956 1.0837633 * 3.4147560 2.1695286 * 4.4147615 + 17 HYDR 2.1508180 * 3.4060687 1.0845816 * 2.1616206 * 7.5577138 + 18 HYDR 3.4013146 2.1511293 * 2.1630468 * 1.0851541 * 6.6876455 + 19 HYDR 5.9508721 4.9755736 6.6904600 6.2765565 1.0949468 * + 20 HYDR 6.6286421 5.3954060 7.2385394 6.7032479 1.0894333 * + 21 HYDR 6.3446335 4.5965190 6.7449718 5.9890674 1.0956042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4109820 * 2.4167984 * 2.8012788 * 4.4960916 3.6831150 + 2 CARB 2.4401379 * 1.3965537 * 4.8450058 3.5716877 4.3031193 + 3 CARB 2.4440900 * 2.7971395 * 4.1930519 5.0228316 4.8610363 + 4 CARB 2.8207210 * 2.4202995 * 5.0427631 4.6337838 5.1098040 + 5 CARB 4.5398630 3.7093316 5.6756659 2.4463497 * 3.5169177 + 6 CARB 0.0000000 1.4090002 * 2.4051288 * 3.3886579 2.4199885 * + 7 CARB 1.4090002 * 0.0000000 3.7042763 2.7902831 * 2.9080060 * + 8 OXYG 2.4051288 * 3.7042763 0.0000000 4.6798570 2.2749538 * + 9 OXYG 3.3886579 2.7902831 * 4.6798570 0.0000000 3.2229819 + 10 OXYG 2.4199885 * 2.9080060 * 2.2749538 * 3.2229819 0.0000000 + 11 CARB 1.4789615 * 2.5748374 * 1.2410803 * 3.6408578 1.3803035 * + 12 CARB 3.2746452 2.4438122 * 4.6915966 1.2256343 * 2.8541180 * + 13 OXYG 2.4682683 * 1.4094632 * 4.2752259 2.3122504 * 2.6758838 * + 14 HYDR 3.2504569 3.8809802 2.3225726 * 3.9248981 0.9825818 * + 15 HYDR 2.1357703 * 3.3861176 2.4091097 * 5.2056932 3.9481892 + 16 HYDR 3.4077484 2.1349471 * 5.7959445 3.7307899 4.9407150 + 17 HYDR 3.4237444 3.8817158 4.8233391 6.0158358 5.8056996 + 18 HYDR 3.9058561 3.4011438 6.1027539 5.4325747 6.1744821 + 19 HYDR 4.5465171 3.9299430 5.3503548 3.1422134 3.0874092 + 20 HYDR 5.2940522 4.5502700 6.2336192 2.6203798 * 4.1093336 + 21 HYDR 5.0491729 3.9936167 6.4623677 3.1466961 4.3494354 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4497922 * 4.5595016 3.7291524 4.3781118 1.0839423 * + 2 CARB 3.8356328 3.3508628 2.3895723 * 5.2728090 3.8710300 + 3 CARB 3.7526534 5.1077064 4.2034901 5.6481270 2.1650951 * + 4 CARB 4.2956477 4.6122961 3.6794528 6.0194610 3.4089705 + 5 CARB 4.5370530 1.4966535 * 2.3724602 * 4.0840862 6.6348709 + 6 CARB 1.4789615 * 3.2746452 2.4682683 * 3.2504569 2.1357703 * + 7 CARB 2.5748374 * 2.4438122 * 1.4094632 * 3.8809802 3.3861176 + 8 OXYG 1.2410803 * 4.6915966 4.2752259 2.3225726 * 2.4091097 * + 9 OXYG 3.6408578 1.2256343 * 2.3122504 * 3.9248981 5.2056932 + 10 OXYG 1.3803035 * 2.8541180 * 2.6758838 * 0.9825818 * 3.9481892 + 11 CARB 0.0000000 3.5154247 3.0348340 1.9314421 * 2.5777710 * + 12 CARB 3.5154247 0.0000000 1.4066539 * 3.6357838 5.3363845 + 13 OXYG 3.0348340 1.4066539 * 0.0000000 3.6165595 4.5962940 + 14 HYDR 1.9314421 * 3.6357838 3.6165595 0.0000000 4.4395626 + 15 HYDR 2.5777710 * 5.3363845 4.5962940 4.4395626 0.0000000 + 16 HYDR 4.7054443 3.3958512 2.5632655 * 5.9231153 4.9541847 + 17 HYDR 4.6005813 6.1719537 5.2878304 6.5282221 2.5010872 * + 18 HYDR 5.3805426 5.4335348 4.5391738 7.0946614 4.3136337 + 19 HYDR 4.2831839 2.1229947 * 2.5990852 * 3.5084313 6.5889615 + 20 HYDR 5.1768737 2.1321730 * 3.3164992 4.5285395 7.3174543 + 21 HYDR 5.2692417 2.1384785 * 2.6305565 * 4.9902987 7.1834660 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8708956 2.1508180 * 3.4013146 5.9508721 6.6286421 + 2 CARB 1.0837633 * 3.4060687 2.1511293 * 4.9755736 5.3954060 + 3 CARB 3.4147560 1.0845816 * 2.1630468 * 6.6904600 7.2385394 + 4 CARB 2.1695286 * 2.1616206 * 1.0851541 * 6.2765565 6.7032479 + 5 CARB 4.4147615 7.5577138 6.6876455 1.0949468 * 1.0894333 * + 6 CARB 3.4077484 3.4237444 3.9058561 4.5465171 5.2940522 + 7 CARB 2.1349471 * 3.8817158 3.4011438 3.9299430 4.5502700 + 8 OXYG 5.7959445 4.8233391 6.1027539 5.3503548 6.2336192 + 9 OXYG 3.7307899 6.0158358 5.4325747 3.1422134 2.6203798 * + 10 OXYG 4.9407150 5.8056996 6.1744821 3.0874092 4.1093336 + 11 CARB 4.7054443 4.6005813 5.3805426 4.2831839 5.1768737 + 12 CARB 3.3958512 6.1719537 5.4335348 2.1229947 * 2.1321730 * + 13 OXYG 2.5632655 * 5.2878304 4.5391738 2.5990852 * 3.3164992 + 14 HYDR 5.9231153 6.5282221 7.0946614 3.5084313 4.5285395 + 15 HYDR 4.9541847 2.5010872 * 4.3136337 6.5889615 7.3174543 + 16 HYDR 0.0000000 4.3172258 2.5011889 * 4.9500735 5.2213481 + 17 HYDR 4.3172258 0.0000000 2.4963249 * 7.7675630 8.2997509 + 18 HYDR 2.5011889 * 2.4963249 * 0.0000000 7.1256272 7.4566978 + 19 HYDR 4.9500735 7.7675630 7.1256272 0.0000000 1.7968890 * + 20 HYDR 5.2213481 8.2997509 7.4566978 1.7968890 * 0.0000000 + 21 HYDR 4.1999700 7.8208499 6.6349443 1.7554209 * 1.7927061 * + + 21 HYDR + + 1 CARB 6.3446335 + 2 CARB 4.5965190 + 3 CARB 6.7449718 + 4 CARB 5.9890674 + 5 CARB 1.0956042 * + 6 CARB 5.0491729 + 7 CARB 3.9936167 + 8 OXYG 6.4623677 + 9 OXYG 3.1466961 + 10 OXYG 4.3494354 + 11 CARB 5.2692417 + 12 CARB 2.1384785 * + 13 OXYG 2.6305565 * + 14 HYDR 4.9902987 + 15 HYDR 7.1834660 + 16 HYDR 4.1999700 + 17 HYDR 7.8208499 + 18 HYDR 6.6349443 + 19 HYDR 1.7554209 * + 20 HYDR 1.7927061 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 766.7 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.6 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 766.7 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.6 SECONDS, CPU UTILIZATION IS 99.89% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1421172010 -648.1421172010 0.017241928 0.007369410 0.000000000 1.000000000 25658836 597527 + 2 1 0 -648.1438830181 -0.0017658171 0.003663153 0.000912856 0.000000000 1.000000000 24457134 703665 + 3 2 0 -648.1438687701 0.0000142480 0.002457249 0.002671661 0.000000000 1.000000000 23323261 741284 + 4 3 0 -648.1439098274 -0.0000410574 0.000954468 0.000607512 0.000000000 1.000000000 22817075 757758 + 5 4 0 -648.1439112516 -0.0000014242 0.000292413 0.000159698 0.000000000 1.000000000 21268484 798949 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1461292596 -0.0022180080 0.003673452 0.001245175 25658692 597549 + 7 6 0 -648.1461685940 -0.0000393344 0.001663675 0.000619949 23741670 728503 + 8 7 0 -648.1461637009 0.0000048931 0.001135413 0.001293402 22282509 772206 + 9 8 0 -648.1461711377 -0.0000074368 0.000225533 0.000090713 21548061 792161 + 10 9 0 -648.1461712567 -0.0000001190 0.000063477 0.000044947 19906303 833504 + 11 10 0 -648.1461712841 -0.0000000274 0.000033173 0.000022608 18827633 860331 + 12 11 0 -648.1461712867 -0.0000000026 0.000011486 0.000013099 17210917 895300 + 13 12 0 -648.1461712874 -0.0000000007 0.000003008 0.000003420 15730491 928275 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1461712874 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3206262145 + TOTAL ELECTRON NUMBER = 93.9997970910 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.95 TOTAL CPU TIME = 866.6 ( 14.4 MIN) + TOTAL WALL CLOCK TIME= 867.6 SECONDS, CPU UTILIZATION IS 99.89% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 866.8 ( 14.4 MIN) + TOTAL WALL CLOCK TIME= 867.8 SECONDS, CPU UTILIZATION IS 99.89% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.18 TOTAL CPU TIME = 897.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 898.0 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 900.9 SECONDS, CPU UTILIZATION IS 99.89% + + NSERCH= 6 ENERGY= -648.1461713 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0015762 0.0007830 -0.0006043 + 2 CARBON 6.0 0.0013004 0.0006481 0.0007372 + 3 CARBON 6.0 -0.0004017 -0.0004747 0.0000044 + 4 CARBON 6.0 -0.0003154 -0.0000742 0.0000225 + 5 CARBON 6.0 -0.0007642 0.0005407 0.0033040 + 6 CARBON 6.0 -0.0004276 -0.0005193 -0.0001694 + 7 CARBON 6.0 -0.0010180 0.0009125 -0.0000781 + 8 OXYGEN 8.0 0.0005843 -0.0007626 0.0009912 + 9 OXYGEN 8.0 0.0001337 -0.0003590 0.0003488 + 10 OXYGEN 8.0 -0.0003283 0.0006347 0.0001264 + 11 CARBON 6.0 -0.0002588 0.0007435 -0.0010580 + 12 CARBON 6.0 -0.0003999 0.0016730 -0.0008954 + 13 OXYGEN 8.0 0.0005362 -0.0027911 0.0000900 + 14 HYDROGEN 1.0 0.0000153 -0.0002238 -0.0001920 + 15 HYDROGEN 1.0 -0.0006564 -0.0004224 0.0000962 + 16 HYDROGEN 1.0 -0.0004260 -0.0002195 -0.0001124 + 17 HYDROGEN 1.0 0.0000113 0.0001388 0.0000977 + 18 HYDROGEN 1.0 -0.0000379 0.0000144 -0.0000963 + 19 HYDROGEN 1.0 0.0004480 0.0005430 -0.0014035 + 20 HYDROGEN 1.0 0.0000666 0.0000068 -0.0001688 + 21 HYDROGEN 1.0 0.0003622 -0.0007920 -0.0010400 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2012074 -0.0003556 + 2 SYM.CRD. 0.6699294 -0.0000496 + 3 SYM.CRD. 0.3909921 -0.0005305 + 4 SYM.CRD. 0.3601330 0.0008155 + 5 SYM.CRD. 2.2250099 0.0003122 + 6 SYM.CRD. -1.4003718 0.0005362 + 7 SYM.CRD. 2.6459685 -0.0002846 + 8 SYM.CRD. 1.1305682 0.0004539 + 9 SYM.CRD. 1.4773231 0.0003364 + 10 SYM.CRD. 0.8571131 0.0002435 + 11 SYM.CRD. 0.0831546 -0.0000224 + 12 SYM.CRD. 0.3709892 0.0000220 + 13 SYM.CRD. -2.5213769 -0.0004839 + 14 SYM.CRD. 0.2389944 -0.0002674 + 15 SYM.CRD. 1.4275688 -0.0003655 + 16 SYM.CRD. 1.5680328 0.0002543 + 17 SYM.CRD. -0.6529385 0.0005428 + 18 SYM.CRD. 0.4524363 -0.0002451 + 19 SYM.CRD. 1.1104304 0.0002498 + 20 SYM.CRD. -1.2563465 -0.0004336 + 21 SYM.CRD. -0.8024472 -0.0000240 + 22 SYM.CRD. -0.8896760 0.0000764 + 23 SYM.CRD. -1.5433852 -0.0000313 + 24 SYM.CRD. 0.5550974 -0.0000057 + 25 SYM.CRD. -0.0007609 -0.0010846 + 26 SYM.CRD. 0.5638112 0.0001880 + 27 SYM.CRD. 2.0978343 0.0000123 + 28 SYM.CRD. 0.8272957 0.0004370 + 29 SYM.CRD. -0.3246204 -0.0010397 + 30 SYM.CRD. -0.8097239 -0.0002873 + 31 SYM.CRD. 0.2076425 0.0007041 + 32 SYM.CRD. -0.2677506 -0.0002828 + 33 SYM.CRD. 0.3762120 -0.0001138 + 34 SYM.CRD. 0.0484715 -0.0003892 + 35 SYM.CRD. -0.7247706 -0.0005500 + 36 SYM.CRD. 0.4096800 0.0001100 + 37 SYM.CRD. -0.1910223 -0.0001596 + 38 SYM.CRD. 0.2106062 -0.0002851 + 39 SYM.CRD. -0.3036691 -0.0007250 + 40 SYM.CRD. 0.2471232 -0.0000196 + 41 SYM.CRD. -0.1615191 0.0003392 + 42 SYM.CRD. -0.8771980 0.0000473 + 43 SYM.CRD. -0.0901138 0.0007618 + 44 SYM.CRD. 0.2984832 0.0005259 + 45 SYM.CRD. 0.3925535 -0.0008330 + 46 SYM.CRD. 0.2589090 -0.0008371 + 47 SYM.CRD. 0.1782968 0.0001869 + 48 SYM.CRD. 3.1451265 -0.0003264 + 49 SYM.CRD. 2.0042281 -0.0005956 + 50 SYM.CRD. 0.5782021 0.0003255 + 51 SYM.CRD. 1.5820490 0.0005079 + 52 SYM.CRD. -0.1572015 0.0008210 + 53 SYM.CRD. 0.2782541 0.0014722 + 54 SYM.CRD. -0.4960509 0.0009646 + 55 SYM.CRD. 0.0660735 0.0000267 + 56 SYM.CRD. 0.0267439 -0.0001310 + 57 SYM.CRD. 0.4660352 -0.0000506 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0032906 RMS GRADIENT = 0.0008193 + + NSERCH: 6 E= -648.1461712874 GRAD. MAX= 0.0032906 R.M.S.= 0.0008193 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001062862 + PREDICTED ENERGY CHANGE WAS -0.0000922465 RATIO= 1.152 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.033518 + RADIUS OF STEP TAKEN= 0.03352 CURRENT TRUST RADIUS= 0.10000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027951 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1050429596 -0.2059382207 0.2932901529 + CARBON 6.0 0.7685542074 2.0719153113 -0.5989369819 + CARBON 6.0 2.8267248927 0.9512372126 0.0127107767 + CARBON 6.0 2.1549176291 2.0964573764 -0.4359977669 + CARBON 6.0 -3.6551640706 0.9867125147 -0.1069042124 + CARBON 6.0 0.7041364549 -0.2536526213 0.1373444320 + CARBON 6.0 0.0500266089 0.9076753891 -0.3196886875 + OXYGEN 8.0 0.6740600585 -2.5339970557 0.9005670152 + OXYGEN 8.0 -1.9357387692 1.2635921554 1.6115451698 + OXYGEN 8.0 -1.3102801359 -1.5857101062 0.3227867921 + CARBON 6.0 0.0599563968 -1.5397461012 0.4845952861 + CARBON 6.0 -2.2668638038 1.0825474358 0.4459003308 + OXYGEN 8.0 -1.3332471808 0.9366701370 -0.5965004608 + HYDROGEN 1.0 -1.6267769747 -2.4762326234 0.5916290810 + HYDROGEN 1.0 2.5984570911 -1.1042291474 0.6456535574 + HYDROGEN 1.0 0.2255438178 2.9402161936 -0.9531819922 + HYDROGEN 1.0 3.9032073703 0.9650136724 0.1440353465 + HYDROGEN 1.0 2.7071663169 3.0038915301 -0.6576157840 + HYDROGEN 1.0 -3.7694980698 0.0258064228 -0.6191919143 + HYDROGEN 1.0 -4.3847382985 1.0830728206 0.6964272302 + HYDROGEN 1.0 -3.8165213324 1.7646337674 -0.8613026979 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480167 1.0837638 + 2 STRETCH 1 6 2.6652070 1.4103669 + 3 STRETCH 1 3 2.6311369 1.3923378 + 4 STRETCH 2 7 2.6386666 1.3963224 + 5 STRETCH 2 4 2.6382869 1.3961214 + 6 STRETCH 2 16 2.0478006 1.0836495 + 7 STRETCH 3 4 2.6484451 1.4014969 + 8 STRETCH 3 17 2.0495038 1.0845508 + 9 STRETCH 4 18 2.0506182 1.0851405 + 10 STRETCH 5 20 2.0587654 1.0894518 + 11 STRETCH 5 12 2.8296429 1.4973827 + 12 STRETCH 5 21 2.0703625 1.0955888 + 13 STRETCH 5 19 2.0691002 1.0949208 + 14 STRETCH 6 11 2.7962757 1.4797255 + 15 STRETCH 6 7 2.6627183 1.4090499 + 16 STRETCH 7 13 2.6663972 1.4109968 + 17 STRETCH 8 11 2.3440912 1.2404397 + 18 STRETCH 9 12 2.3153184 1.2252138 + 19 STRETCH 10 14 1.8568198 0.9825868 + 20 STRETCH 10 11 2.6088096 1.3805227 + 21 STRETCH 12 13 2.6587576 1.4069540 + 22 BEND 1 3 17 2.0951157 120.0412896 + 23 BEND 1 3 4 2.0888471 119.6821210 + 24 BEND 1 6 11 2.0218050 115.8408945 + 25 BEND 1 6 7 2.0590536 117.9750822 + 26 BEND 2 7 13 2.0354437 116.6223315 + 27 BEND 2 4 3 2.0932419 119.9339266 + 28 BEND 2 7 6 2.1096932 120.8765164 + 29 BEND 2 4 18 2.0900435 119.7506719 + 30 BEND 3 1 6 2.1184463 121.3780347 + 31 BEND 3 1 15 2.1157832 121.2254487 + 32 BEND 3 4 18 2.0998999 120.3153990 + 33 BEND 4 3 17 2.0992188 120.2763773 + 34 BEND 4 2 16 2.1195900 121.4435586 + 35 BEND 4 2 7 2.0970596 120.1526663 + 36 BEND 5 12 13 1.9124799 109.5770239 + 37 BEND 5 12 9 2.2284473 127.6806274 + 38 BEND 6 11 8 2.1649632 124.0432561 + 39 BEND 6 7 13 2.1360957 122.3892680 + 40 BEND 6 1 15 2.0489412 117.3956814 + 41 BEND 6 11 10 2.0191984 115.6915490 + 42 BEND 7 13 12 2.1028641 120.4852387 + 43 BEND 7 6 11 2.2023084 126.1829747 + 44 BEND 7 2 16 2.0664597 118.3994189 + 45 BEND 8 11 10 2.0990187 120.2649099 + 46 BEND 9 12 13 2.1422491 122.7418296 + 47 BEND 11 10 14 1.8942172 108.5306496 + 48 BEND 12 5 19 1.9025632 109.0088434 + 49 BEND 12 5 21 1.9233711 110.2010471 + 50 BEND 12 5 20 1.9209072 110.0598769 + 51 BEND 19 5 21 1.8604207 106.5942541 + 52 BEND 19 5 20 1.9312441 110.6521356 + 53 BEND 20 5 21 1.9244282 110.2616116 + 54 TORSION 1 6 7 13 3.0637096 175.5376315 + 55 TORSION 1 3 4 18 3.1414969 179.9945126 + 56 TORSION 1 6 7 2 -0.0084785 -0.4857833 + 57 TORSION 1 3 4 2 0.0002269 0.0129991 + 58 TORSION 1 6 11 10 -3.1347389 -179.6073096 + 59 TORSION 1 6 11 8 0.0102460 0.5870514 + 60 TORSION 2 7 6 11 3.1263161 179.1247204 + 61 TORSION 2 4 3 17 -3.1384428 -179.8195250 + 62 TORSION 2 7 13 12 -1.8010894 -103.1948215 + 63 TORSION 3 1 6 7 0.0053604 0.3071297 + 64 TORSION 3 4 2 16 -3.1314710 -179.4200721 + 65 TORSION 3 4 2 7 -0.0033436 -0.1915736 + 66 TORSION 3 1 6 11 -3.1301357 -179.3435668 + 67 TORSION 4 2 7 13 -3.0684414 -175.8087435 + 68 TORSION 4 3 1 15 -3.1369552 -179.7342944 + 69 TORSION 4 2 7 6 0.0075993 0.4354105 + 70 TORSION 4 3 1 6 -0.0013171 -0.0754651 + 71 TORSION 5 12 13 7 -3.0734301 -176.0945711 + 72 TORSION 6 11 10 14 -3.1298284 -179.3259570 + 73 TORSION 6 7 13 12 1.4071316 80.6227039 + 74 TORSION 6 7 2 16 3.1361324 179.6871513 + 75 TORSION 6 1 3 17 3.1373595 179.7574578 + 76 TORSION 7 6 11 10 0.0135244 0.7748918 + 77 TORSION 7 6 11 8 -3.1246760 -179.0307472 + 78 TORSION 7 2 4 18 3.1385699 179.8268079 + 79 TORSION 7 6 1 15 3.1412179 179.9785308 + 80 TORSION 7 13 12 9 0.0724165 4.1491617 + 81 TORSION 8 11 10 14 0.0085098 0.4875782 + 82 TORSION 9 12 5 19 -2.1410218 -122.6715108 + 83 TORSION 9 12 5 21 2.1061446 120.6731968 + 84 TORSION 9 12 5 20 -0.0199488 -1.1429795 + 85 TORSION 11 6 1 15 0.0057218 0.3278343 + 86 TORSION 11 6 7 13 -0.0846810 -4.8518648 + 87 TORSION 13 12 5 19 1.0050919 57.5875236 + 88 TORSION 13 12 5 21 -1.0309270 -59.0677688 + 89 TORSION 13 12 5 20 3.1261649 179.1160549 + 90 TORSION 13 7 2 16 0.0600916 3.4429973 + 91 TORSION 15 1 3 17 0.0017214 0.0986285 + 92 TORSION 16 2 4 18 0.0104425 0.5983094 + 93 TORSION 17 3 4 18 0.0028272 0.1619885 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7876313 * 1.3923378 * 2.4156518 * 5.8959780 + 2 CARB 2.7876313 * 0.0000000 2.4220031 * 1.3961214 * 4.5813802 + 3 CARB 1.3923378 * 2.4220031 * 0.0000000 1.4014969 * 6.4830896 + 4 CARB 2.4156518 * 1.3961214 * 1.4014969 * 0.0000000 5.9242625 + 5 CARB 5.8959780 4.5813802 6.4830896 5.9242625 0.0000000 + 6 CARB 1.4103669 * 2.4401898 * 2.4439056 * 2.8207276 * 4.5389056 + 7 CARB 2.4163962 * 1.3963224 * 2.7968626 * 2.4201852 * 3.7121371 + 8 OXYG 2.7993491 * 4.8447776 4.1915525 5.0418700 5.6703241 + 9 OXYG 4.4972472 3.5850827 5.0333783 4.6496845 2.4466618 * + 10 OXYG 3.6836222 4.3068957 4.8628242 5.1128961 3.5072030 + 11 CARB 2.4490856 * 3.8366980 3.7526898 4.2963158 4.5315544 + 12 CARB 4.5603787 3.3592107 5.1136622 4.6214617 1.4973827 * + 13 OXYG 3.7308337 2.3887982 * 4.2043689 3.6794240 2.3735010 * + 14 HYDR 4.3783242 5.2764295 5.6494579 6.0221861 4.0736092 + 15 HYDR 1.0837638 * 3.8711037 2.1627910 * 3.4075051 6.6367279 + 16 HYDR 3.8709815 1.0836495 * 3.4139609 2.1683846 * 4.4263141 + 17 HYDR 2.1509999 * 3.4063602 1.0845508 * 2.1617401 * 7.5625670 + 18 HYDR 3.4014382 2.1517992 * 2.1626423 * 1.0851405 * 6.6971294 + 19 HYDR 5.9495009 4.9780408 6.6907309 6.2785235 1.0949208 * + 20 HYDR 6.6288257 5.4048313 7.2450017 6.7138986 1.0894518 * + 21 HYDR 6.3467442 4.6028443 6.7496840 5.9957547 1.0955888 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103669 * 2.4163962 * 2.7993491 * 4.4972472 3.6836222 + 2 CARB 2.4401898 * 1.3963224 * 4.8447776 3.5850827 4.3068957 + 3 CARB 2.4439056 * 2.7968626 * 4.1915525 5.0333783 4.8628242 + 4 CARB 2.8207276 * 2.4201852 * 5.0418700 4.6496845 5.1128961 + 5 CARB 4.5389056 3.7121371 5.6703241 2.4466618 * 3.5072030 + 6 CARB 0.0000000 1.4090499 * 2.4048667 * 3.3829337 2.4221148 * + 7 CARB 1.4090499 * 0.0000000 3.7045311 2.7927773 * 2.9120749 * + 8 OXYG 2.4048667 * 3.7045311 0.0000000 4.6624268 2.2739138 * + 9 OXYG 3.3829337 2.7927773 * 4.6624268 0.0000000 3.1891410 + 10 OXYG 2.4221148 * 2.9120749 * 2.2739138 * 3.1891410 0.0000000 + 11 CARB 1.4797255 * 2.5762071 * 1.2404397 * 3.6209834 1.3805227 * + 12 CARB 3.2722286 2.4463622 * 4.6834975 1.2252138 * 2.8372183 * + 13 OXYG 2.4710987 * 1.4109968 * 4.2797224 2.3119991 * 2.6847753 * + 14 HYDR 3.2525980 3.8849715 2.3222038 * 3.8886984 0.9825868 * + 15 HYDR 2.1378282 * 3.3873505 2.4109171 * 5.2056178 3.9514926 + 16 HYDR 3.4086796 2.1361981 * 5.7969443 3.7496715 4.9468031 + 17 HYDR 3.4233386 3.8814082 4.8210796 6.0279371 5.8067716 + 18 HYDR 3.9058526 3.4012804 6.1016116 5.4529167 6.1778239 + 19 HYDR 4.5457508 3.9314328 5.3485951 3.1418107 3.0874038 + 20 HYDR 5.2911298 4.5530644 6.2222430 2.6206157 * 4.0883129 + 21 HYDR 5.0504577 3.9972386 6.4612486 3.1469608 4.3483465 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4490856 * 4.5603787 3.7308337 4.3783242 1.0837638 * + 2 CARB 3.8366980 3.3592107 2.3887982 * 5.2764295 3.8711037 + 3 CARB 3.7526898 5.1136622 4.2043689 5.6494579 2.1627910 * + 4 CARB 4.2963158 4.6214617 3.6794240 6.0221861 3.4075051 + 5 CARB 4.5315544 1.4973827 * 2.3735010 * 4.0736092 6.6367279 + 6 CARB 1.4797255 * 3.2722286 2.4710987 * 3.2525980 2.1378282 * + 7 CARB 2.5762071 * 2.4463622 * 1.4109968 * 3.8849715 3.3873505 + 8 OXYG 1.2404397 * 4.6834975 4.2797224 2.3222038 * 2.4109171 * + 9 OXYG 3.6209834 1.2252138 * 2.3119991 * 3.8886984 5.2056178 + 10 OXYG 1.3805227 * 2.8372183 * 2.6847753 * 0.9825868 * 3.9514926 + 11 CARB 0.0000000 3.5059967 3.0401351 1.9322352 * 2.5806202 * + 12 CARB 3.5059967 0.0000000 1.4069540 * 3.6188207 5.3379060 + 13 OXYG 3.0401351 1.4069540 * 0.0000000 3.6257022 4.6007081 + 14 HYDR 1.9322352 * 3.6188207 3.6257022 0.0000000 4.4427373 + 15 HYDR 2.5806202 * 5.3379060 4.6007081 4.4427373 0.0000000 + 16 HYDR 4.7079385 3.4088796 2.5634445 * 5.9292033 4.9542437 + 17 HYDR 4.6000414 6.1785690 5.2886343 6.5286479 2.4971504 * + 18 HYDR 5.3811718 5.4452077 4.5389515 7.0975656 4.3112625 + 19 HYDR 4.2818247 2.1234483 * 2.6010586 * 3.5096354 6.5899672 + 20 HYDR 5.1652069 2.1326407 * 3.3173323 4.5039970 7.3179154 + 21 HYDR 5.2685337 2.1390325 * 2.6310254 * 4.9890820 7.1870188 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8709815 2.1509999 * 3.4014382 5.9495009 6.6288257 + 2 CARB 1.0836495 * 3.4063602 2.1517992 * 4.9780408 5.4048313 + 3 CARB 3.4139609 1.0845508 * 2.1626423 * 6.6907309 7.2450017 + 4 CARB 2.1683846 * 2.1617401 * 1.0851405 * 6.2785235 6.7138986 + 5 CARB 4.4263141 7.5625670 6.6971294 1.0949208 * 1.0894518 * + 6 CARB 3.4086796 3.4233386 3.9058526 4.5457508 5.2911298 + 7 CARB 2.1361981 * 3.8814082 3.4012804 3.9314328 4.5530644 + 8 OXYG 5.7969443 4.8210796 6.1016116 5.3485951 6.2222430 + 9 OXYG 3.7496715 6.0279371 5.4529167 3.1418107 2.6206157 * + 10 OXYG 4.9468031 5.8067716 6.1778239 3.0874038 4.0883129 + 11 CARB 4.7079385 4.6000414 5.3811718 4.2818247 5.1652069 + 12 CARB 3.4088796 6.1785690 5.4452077 2.1234483 * 2.1326407 * + 13 OXYG 2.5634445 * 5.2886343 4.5389515 2.6010586 * 3.3173323 + 14 HYDR 5.9292033 6.5286479 7.0975656 3.5096354 4.5039970 + 15 HYDR 4.9542437 2.4971504 * 4.3112625 6.5899672 7.3179154 + 16 HYDR 0.0000000 4.3163086 2.4999728 * 4.9563791 5.2368782 + 17 HYDR 4.3163086 0.0000000 2.4960332 * 7.7675630 8.3071727 + 18 HYDR 2.4999728 * 2.4960332 * 0.0000000 7.1286499 7.4711504 + 19 HYDR 4.9563791 7.7675630 7.1286499 0.0000000 1.7964372 * + 20 HYDR 5.2368782 8.3071727 7.4711504 1.7964372 * 0.0000000 + 21 HYDR 4.2105494 7.8258743 6.6434741 1.7562316 * 1.7927405 * + + 21 HYDR + + 1 CARB 6.3467442 + 2 CARB 4.6028443 + 3 CARB 6.7496840 + 4 CARB 5.9957547 + 5 CARB 1.0955888 * + 6 CARB 5.0504577 + 7 CARB 3.9972386 + 8 OXYG 6.4612486 + 9 OXYG 3.1469608 + 10 OXYG 4.3483465 + 11 CARB 5.2685337 + 12 CARB 2.1390325 * + 13 OXYG 2.6310254 * + 14 HYDR 4.9890820 + 15 HYDR 7.1870188 + 16 HYDR 4.2105494 + 17 HYDR 7.8258743 + 18 HYDR 6.6434741 + 19 HYDR 1.7562316 * + 20 HYDR 1.7927405 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 901.0 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 901.0 SECONDS, CPU UTILIZATION IS 99.89% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1437326147 -648.1437326147 0.008086524 0.003484618 0.000000000 1.000000000 25658474 597631 + 2 1 0 -648.1441232795 -0.0003906649 0.002735504 0.000796074 0.000000000 1.000000000 24056006 717871 + 3 2 0 -648.1441113602 0.0000119194 0.001782089 0.002099506 0.000000000 1.000000000 22799995 757908 + 4 3 0 -648.1441312486 -0.0000198884 0.000514657 0.000262375 0.000000000 1.000000000 22239597 774301 + 5 4 0 -648.1441316051 -0.0000003565 0.000149515 0.000099874 0.000000000 1.000000000 20488637 818717 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1461845947 -0.0020529895 0.003701853 0.001199612 25658410 597655 + 7 6 0 -648.1462224453 -0.0000378506 0.001726827 0.000624581 23734879 728979 + 8 7 0 -648.1462178405 0.0000046048 0.001075282 0.001258842 22291386 772283 + 9 8 0 -648.1462250256 -0.0000071852 0.000249014 0.000100885 21576650 791581 + 10 9 0 -648.1462251635 -0.0000001379 0.000063460 0.000047518 19851459 834933 + 11 10 0 -648.1462251905 -0.0000000270 0.000031667 0.000020165 18768972 861527 + 12 11 0 -648.1462251929 -0.0000000024 0.000011855 0.000012464 17191124 895948 + 13 12 0 -648.1462251937 -0.0000000007 0.000003343 0.000003525 15745551 928189 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1462251937 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3201626703 + TOTAL ELECTRON NUMBER = 93.9997823021 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.89 TOTAL CPU TIME = 999.9 ( 16.7 MIN) + TOTAL WALL CLOCK TIME= 1000.9 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1000.1 ( 16.7 MIN) + TOTAL WALL CLOCK TIME= 1001.1 SECONDS, CPU UTILIZATION IS 99.90% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.08 TOTAL CPU TIME = 1030.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1031.2 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% + + NSERCH= 7 ENERGY= -648.1462252 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006329 0.0000639 -0.0005670 + 2 CARBON 6.0 0.0006014 0.0005389 0.0008858 + 3 CARBON 6.0 -0.0001102 -0.0003976 0.0000552 + 4 CARBON 6.0 -0.0002896 0.0000606 -0.0001056 + 5 CARBON 6.0 -0.0011318 0.0004538 0.0031320 + 6 CARBON 6.0 0.0002397 0.0000685 -0.0003877 + 7 CARBON 6.0 0.0000943 0.0005603 0.0001136 + 8 OXYGEN 8.0 0.0000784 -0.0001551 0.0005996 + 9 OXYGEN 8.0 0.0000748 -0.0005092 -0.0000993 + 10 OXYGEN 8.0 -0.0004275 0.0001966 0.0004006 + 11 CARBON 6.0 0.0001325 0.0003117 -0.0005463 + 12 CARBON 6.0 -0.0002151 0.0017114 -0.0004767 + 13 OXYGEN 8.0 -0.0000820 -0.0022919 -0.0002627 + 14 HYDROGEN 1.0 -0.0000913 -0.0002864 -0.0001859 + 15 HYDROGEN 1.0 -0.0002300 -0.0001143 0.0000235 + 16 HYDROGEN 1.0 -0.0001507 -0.0000911 -0.0000818 + 17 HYDROGEN 1.0 -0.0000043 0.0001286 0.0001017 + 18 HYDROGEN 1.0 0.0000365 -0.0000410 -0.0000824 + 19 HYDROGEN 1.0 0.0004096 0.0005128 -0.0012947 + 20 HYDROGEN 1.0 0.0000444 -0.0000028 -0.0001874 + 21 HYDROGEN 1.0 0.0003880 -0.0007177 -0.0010343 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1954378 0.0006998 + 2 SYM.CRD. 0.6759458 0.0003933 + 3 SYM.CRD. 0.4170305 -0.0000285 + 4 SYM.CRD. 0.3547001 0.0001873 + 5 SYM.CRD. 2.2934841 0.0003947 + 6 SYM.CRD. -1.2324265 -0.0003261 + 7 SYM.CRD. 2.9033838 -0.0002110 + 8 SYM.CRD. 1.0890133 0.0004218 + 9 SYM.CRD. 1.4662072 0.0002100 + 10 SYM.CRD. 0.8490863 0.0003927 + 11 SYM.CRD. 0.0965770 0.0002834 + 12 SYM.CRD. 0.3109844 -0.0000410 + 13 SYM.CRD. -2.5596894 -0.0001611 + 14 SYM.CRD. 0.2259856 -0.0001004 + 15 SYM.CRD. 1.4079342 0.0000072 + 16 SYM.CRD. 1.5131266 0.0001819 + 17 SYM.CRD. -1.0768551 0.0004641 + 18 SYM.CRD. 0.7233421 -0.0002813 + 19 SYM.CRD. 1.1645513 0.0003504 + 20 SYM.CRD. -1.1885110 -0.0000228 + 21 SYM.CRD. -0.8130455 0.0001907 + 22 SYM.CRD. -1.1678362 -0.0000583 + 23 SYM.CRD. -1.4811692 -0.0001383 + 24 SYM.CRD. 0.4195946 -0.0003988 + 25 SYM.CRD. -0.0470490 -0.0009821 + 26 SYM.CRD. 0.5573138 0.0000736 + 27 SYM.CRD. 1.2513498 0.0000083 + 28 SYM.CRD. 0.9163812 0.0000087 + 29 SYM.CRD. 0.0243185 -0.0008023 + 30 SYM.CRD. -0.5404298 -0.0003809 + 31 SYM.CRD. 1.0376992 0.0004148 + 32 SYM.CRD. -0.0094314 0.0000262 + 33 SYM.CRD. 0.2561886 -0.0001114 + 34 SYM.CRD. 0.0921909 0.0000734 + 35 SYM.CRD. -0.7751823 -0.0004798 + 36 SYM.CRD. 0.4053890 -0.0000764 + 37 SYM.CRD. -0.1929937 -0.0001502 + 38 SYM.CRD. 0.2706075 0.0002343 + 39 SYM.CRD. -0.8408423 -0.0007825 + 40 SYM.CRD. 0.0249020 -0.0002529 + 41 SYM.CRD. -0.2696961 0.0002512 + 42 SYM.CRD. -0.2914969 -0.0000999 + 43 SYM.CRD. -0.0544493 0.0004696 + 44 SYM.CRD. 0.2841877 0.0001233 + 45 SYM.CRD. 0.3810710 -0.0002822 + 46 SYM.CRD. 0.2940753 -0.0001510 + 47 SYM.CRD. 0.1872683 -0.0000163 + 48 SYM.CRD. 3.0833654 -0.0004316 + 49 SYM.CRD. 1.9077828 -0.0006998 + 50 SYM.CRD. 0.2527893 0.0002135 + 51 SYM.CRD. 0.8359334 0.0004604 + 52 SYM.CRD. -0.1706207 0.0004559 + 53 SYM.CRD. 0.4756669 0.0013824 + 54 SYM.CRD. -0.4101599 0.0008430 + 55 SYM.CRD. -0.4589637 0.0000553 + 56 SYM.CRD. 0.3061439 -0.0001995 + 57 SYM.CRD. 0.3590006 -0.0000628 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0031197 RMS GRADIENT = 0.0006706 + + NSERCH: 7 E= -648.1462251937 GRAD. MAX= 0.0031197 R.M.S.= 0.0006706 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000539063 + PREDICTED ENERGY CHANGE WAS -0.0000356913 RATIO= 1.510 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.046525 + RADIUS OF STEP TAKEN= 0.04652 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00035818 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1037662173 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572513 2.0761392077 -0.5991966747 + CARBON 6.0 2.8301884759 0.9473453294 0.0072787035 + CARBON 6.0 2.1623048421 2.0951666166 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279564 -0.1134181425 + CARBON 6.0 0.7033652032 -0.2492426132 0.1378413078 + CARBON 6.0 0.0535130555 0.9146347390 -0.3191854571 + OXYGEN 8.0 0.6681625257 -2.5307751646 0.8977977523 + OXYGEN 8.0 -1.9396426822 1.2402378989 1.6128519059 + OXYGEN 8.0 -1.3164477432 -1.5724118297 0.3378573326 + CARBON 6.0 0.0551228871 -1.5329819937 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966643 0.4439292721 + OXYGEN 8.0 -1.3302309344 0.9501192289 -0.5987573096 + HYDROGEN 1.0 -1.6361667155 -2.4603323644 0.6104037759 + HYDROGEN 1.0 2.6006710483 -1.1039818343 0.6413679767 + HYDROGEN 1.0 0.2377893002 2.9485402224 -0.9520818071 + HYDROGEN 1.0 3.9070512286 0.9552235542 0.1355700935 + HYDROGEN 1.0 2.7181285715 3.0001632084 -0.6621837608 + HYDROGEN 1.0 -3.7640524724 0.0169684019 -0.6325748127 + HYDROGEN 1.0 -4.3823904746 1.0551977987 0.6930351913 + HYDROGEN 1.0 -3.8224982714 1.7639894746 -0.8533837635 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0476577 1.0835738 + 2 STRETCH 1 6 2.6632237 1.4093174 + 3 STRETCH 1 3 2.6327839 1.3932094 + 4 STRETCH 2 7 2.6372967 1.3955974 + 5 STRETCH 2 4 2.6396105 1.3968218 + 6 STRETCH 2 16 2.0474952 1.0834879 + 7 STRETCH 3 4 2.6478370 1.4011751 + 8 STRETCH 3 17 2.0494199 1.0845064 + 9 STRETCH 4 18 2.0505817 1.0851212 + 10 STRETCH 5 20 2.0595173 1.0898497 + 11 STRETCH 5 12 2.8314058 1.4983155 + 12 STRETCH 5 21 2.0697275 1.0952527 + 13 STRETCH 5 19 2.0685551 1.0946323 + 14 STRETCH 6 11 2.7977944 1.4805291 + 15 STRETCH 6 7 2.6629664 1.4091812 + 16 STRETCH 7 13 2.6685761 1.4121498 + 17 STRETCH 8 11 2.3435668 1.2401623 + 18 STRETCH 9 12 2.3154547 1.2252860 + 19 STRETCH 10 14 1.8562695 0.9822956 + 20 STRETCH 10 11 2.6087791 1.3805066 + 21 STRETCH 12 13 2.6582025 1.4066603 + 22 BEND 1 3 17 2.0940527 119.9803818 + 23 BEND 1 3 4 2.0888586 119.6827790 + 24 BEND 1 6 11 2.0210151 115.7956372 + 25 BEND 1 6 7 2.0586889 117.9541840 + 26 BEND 2 7 13 2.0328297 116.4725641 + 27 BEND 2 4 3 2.0929770 119.9187492 + 28 BEND 2 7 6 2.1107927 120.9395136 + 29 BEND 2 4 18 2.0906509 119.7854720 + 30 BEND 3 1 6 2.1185495 121.3839454 + 31 BEND 3 1 15 2.1089439 120.8335825 + 32 BEND 3 4 18 2.0995573 120.2957699 + 33 BEND 4 3 17 2.1002709 120.3366577 + 34 BEND 4 2 16 2.1159374 121.2342814 + 35 BEND 4 2 7 2.0964581 120.1182031 + 36 BEND 5 12 13 1.9122244 109.5623867 + 37 BEND 5 12 9 2.2278784 127.6480296 + 38 BEND 6 11 8 2.1644484 124.0137555 + 39 BEND 6 7 13 2.1374848 122.4688587 + 40 BEND 6 1 15 2.0556804 117.7818118 + 41 BEND 6 11 10 2.0193373 115.6995065 + 42 BEND 7 13 12 2.1032116 120.5051493 + 43 BEND 7 6 11 2.2034575 126.2488124 + 44 BEND 7 2 16 2.0707051 118.6426618 + 45 BEND 8 11 10 2.0993996 120.2867350 + 46 BEND 9 12 13 2.1430619 122.7884044 + 47 BEND 11 10 14 1.8951400 108.5835262 + 48 BEND 12 5 19 1.9039209 109.0866341 + 49 BEND 12 5 21 1.9248543 110.2860290 + 50 BEND 12 5 20 1.9165419 109.8097630 + 51 BEND 19 5 21 1.8698618 107.1351921 + 52 BEND 19 5 20 1.9267673 110.3956341 + 53 BEND 20 5 21 1.9213842 110.0872051 + 54 TORSION 1 6 7 13 3.0593111 175.2856160 + 55 TORSION 1 3 4 18 3.1405661 179.9411835 + 56 TORSION 1 6 7 2 -0.0105829 -0.6063541 + 57 TORSION 1 3 4 2 -0.0004294 -0.0246051 + 58 TORSION 1 6 11 10 -3.1402670 -179.9240469 + 59 TORSION 1 6 11 8 0.0016694 0.0956480 + 60 TORSION 2 7 6 11 3.1232455 178.9487867 + 61 TORSION 2 4 3 17 -3.1393165 -179.8695844 + 62 TORSION 2 7 13 12 -1.8250734 -104.5690044 + 63 TORSION 3 1 6 7 0.0058633 0.3359398 + 64 TORSION 3 4 2 16 -3.1316763 -179.4318328 + 65 TORSION 3 4 2 7 -0.0042624 -0.2442164 + 66 TORSION 3 1 6 11 -3.1287749 -179.2655949 + 67 TORSION 4 2 7 13 -3.0640893 -175.5593830 + 68 TORSION 4 3 1 15 -3.1367793 -179.7242153 + 69 TORSION 4 2 7 6 0.0099334 0.5691403 + 70 TORSION 4 3 1 6 -0.0004611 -0.0264202 + 71 TORSION 5 12 13 7 -3.0627689 -175.4837296 + 72 TORSION 6 11 10 14 -3.1276839 -179.2030860 + 73 TORSION 6 7 13 12 1.3852144 79.3669405 + 74 TORSION 6 7 2 16 3.1377120 179.7776523 + 75 TORSION 6 1 3 17 3.1384357 179.8191183 + 76 TORSION 7 6 11 10 0.0089430 0.5123981 + 77 TORSION 7 6 11 8 -3.1323059 -179.4679070 + 78 TORSION 7 2 4 18 3.1379243 179.7898193 + 79 TORSION 7 6 1 15 -3.1408485 -179.9573603 + 80 TORSION 7 13 12 9 0.0852382 4.8837881 + 81 TORSION 8 11 10 14 0.0135788 0.7780085 + 82 TORSION 9 12 5 19 -2.1337414 -122.2543753 + 83 TORSION 9 12 5 21 2.1003326 120.3401955 + 84 TORSION 9 12 5 20 -0.0200571 -1.1491874 + 85 TORSION 11 6 1 15 0.0076987 0.4411050 + 86 TORSION 11 6 7 13 -0.0900458 -5.1592432 + 87 TORSION 13 12 5 19 1.0146618 58.1358398 + 88 TORSION 13 12 5 21 -1.0344495 -59.2695894 + 89 TORSION 13 12 5 20 3.1283461 179.2410277 + 90 TORSION 13 7 2 16 0.0636893 3.6491289 + 91 TORSION 15 1 3 17 0.0021175 0.1213231 + 92 TORSION 16 2 4 18 0.0105104 0.6022028 + 93 TORSION 17 3 4 18 0.0016791 0.0962042 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7877838 * 1.3932094 * 2.4161342 * 5.8914094 + 2 CARB 2.7877838 * 0.0000000 2.4221448 * 1.3968218 * 4.5893309 + 3 CARB 1.3932094 * 2.4221448 * 0.0000000 1.4011751 * 6.4851532 + 4 CARB 2.4161342 * 1.3968218 * 1.4011751 * 0.0000000 5.9320822 + 5 CARB 5.8914094 4.5893309 6.4851532 5.9320822 0.0000000 + 6 CARB 1.4093174 * 2.4404349 * 2.4438180 * 2.8210344 * 4.5326611 + 7 CARB 2.4153443 * 1.3955974 * 2.7959927 * 2.4197450 * 3.7134842 + 8 OXYG 2.7979392 * 4.8452053 4.1910264 5.0418764 5.6557527 + 9 OXYG 4.4936828 3.5999801 5.0413233 4.6657869 2.4472436 * + 10 OXYG 3.6828933 4.3084955 4.8634402 5.1144248 3.4860694 + 11 CARB 2.4482864 * 3.8378630 3.7530899 4.2973507 4.5173312 + 12 CARB 4.5563403 3.3681452 5.1168481 4.6303863 1.4983155 * + 13 OXYG 3.7313006 2.3872362 * 4.2043284 3.6788939 2.3738250 * + 14 HYDR 4.3778673 5.2778084 5.6501642 6.0235814 4.0486534 + 15 HYDR 1.0835738 * 3.8711925 2.1593264 * 3.4051839 6.6337997 + 16 HYDR 3.8710406 1.0834879 * 3.4125778 2.1667051 * 4.4435598 + 17 HYDR 2.1511008 * 3.4069928 1.0845064 * 2.1620518 * 7.5649593 + 18 HYDR 3.4018582 2.1527842 * 2.1621283 * 1.0851212 * 6.7086838 + 19 HYDR 5.9442047 4.9841842 6.6902188 6.2831398 1.0946323 * + 20 HYDR 6.6201315 5.4137194 7.2459084 6.7229092 1.0898497 * + 21 HYDR 6.3493995 4.6148464 6.7576541 6.0082224 1.0952527 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4093174 * 2.4153443 * 2.7979392 * 4.4936828 3.6828933 + 2 CARB 2.4404349 * 1.3955974 * 4.8452053 3.5999801 4.3084955 + 3 CARB 2.4438180 * 2.7959927 * 4.1910264 5.0413233 4.8634402 + 4 CARB 2.8210344 * 2.4197450 * 5.0418764 4.6657869 5.1144248 + 5 CARB 4.5326611 3.7134842 5.6557527 2.4472436 * 3.4860694 + 6 CARB 0.0000000 1.4091812 * 2.4050289 * 3.3733810 2.4228965 * + 7 CARB 1.4091812 * 0.0000000 3.7053598 2.7948981 * 2.9144294 * + 8 OXYG 2.4050289 * 3.7053598 0.0000000 4.6403114 2.2739111 * + 9 OXYG 3.3733810 2.7948981 * 4.6403114 0.0000000 3.1503939 + 10 OXYG 2.4228965 * 2.9144294 * 2.2739111 * 3.1503939 0.0000000 + 11 CARB 1.4805291 * 2.5777950 * 1.2401623 * 3.5960319 1.3805066 * + 12 CARB 3.2650476 2.4473519 * 4.6692145 1.2252860 * 2.8123499 * + 13 OXYG 2.4731679 * 1.4121498 * 4.2836759 2.3123077 * 2.6908363 * + 14 HYDR 3.2535585 3.8871013 2.3232500 * 3.8459355 0.9822956 * + 15 HYDR 2.1410016 * 3.3890249 2.4157990 * 5.2013071 3.9566861 + 16 HYDR 3.4103531 2.1380568 * 5.7991527 3.7733794 4.9516263 + 17 HYDR 3.4226230 3.8804905 4.8190848 6.0371702 5.8064449 + 18 HYDR 3.9061426 3.4010664 6.1014082 5.4742997 6.1795089 + 19 HYDR 4.5411706 3.9341866 5.3364377 3.1411464 3.0754897 + 20 HYDR 5.2796511 4.5520972 6.1975169 2.6167383 * 4.0534539 + 21 HYDR 5.0516404 4.0037776 6.4558248 3.1467093 4.3394606 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4482864 * 4.5563403 3.7313006 4.3778673 1.0835738 * + 2 CARB 3.8378630 3.3681452 2.3872362 * 5.2778084 3.8711925 + 3 CARB 3.7530899 5.1168481 4.2043284 5.6501642 2.1593264 * + 4 CARB 4.2973507 4.6303863 3.6788939 6.0235814 3.4051839 + 5 CARB 4.5173312 1.4983155 * 2.3738250 * 4.0486534 6.6337997 + 6 CARB 1.4805291 * 3.2650476 2.4731679 * 3.2535585 2.1410016 * + 7 CARB 2.5777950 * 2.4473519 * 1.4121498 * 3.8871013 3.3890249 + 8 OXYG 1.2401623 * 4.6692145 4.2836759 2.3232500 * 2.4157990 * + 9 OXYG 3.5960319 1.2252860 * 2.3123077 * 3.8459355 5.2013071 + 10 OXYG 1.3805066 * 2.8123499 * 2.6908363 * 0.9822956 * 3.9566861 + 11 CARB 0.0000000 3.4900355 3.0446023 1.9326209 * 2.5858999 * + 12 CARB 3.4900355 0.0000000 1.4066603 * 3.5924730 5.3352590 + 13 OXYG 3.0446023 1.4066603 * 0.0000000 3.6313699 4.6053482 + 14 HYDR 1.9326209 * 3.5924730 3.6313699 0.0000000 4.4487571 + 15 HYDR 2.5858999 * 5.3352590 4.6053482 4.4487571 0.0000000 + 16 HYDR 4.7112596 3.4263161 2.5646076 * 5.9337151 4.9543140 + 17 HYDR 4.5993351 6.1823182 5.2885147 6.5283041 2.4905396 * + 18 HYDR 5.3821650 5.4576085 4.5382726 7.0990407 4.3077894 + 19 HYDR 4.2717456 2.1250387 * 2.6067991 * 3.4942685 6.5870453 + 20 HYDR 5.1411642 2.1306154 * 3.3159384 4.4617850 7.3094374 + 21 HYDR 5.2639982 2.1406644 * 2.6341253 * 4.9767072 7.1914287 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8710406 2.1511008 * 3.4018582 5.9442047 6.6201315 + 2 CARB 1.0834879 * 3.4069928 2.1527842 * 4.9841842 5.4137194 + 3 CARB 3.4125778 1.0845064 * 2.1621283 * 6.6902188 7.2459084 + 4 CARB 2.1667051 * 2.1620518 * 1.0851212 * 6.2831398 6.7229092 + 5 CARB 4.4435598 7.5649593 6.7086838 1.0946323 * 1.0898497 * + 6 CARB 3.4103531 3.4226230 3.9061426 4.5411706 5.2796511 + 7 CARB 2.1380568 * 3.8804905 3.4010664 3.9341866 4.5520972 + 8 OXYG 5.7991527 4.8190848 6.1014082 5.3364377 6.1975169 + 9 OXYG 3.7733794 6.0371702 5.4742997 3.1411464 2.6167383 * + 10 OXYG 4.9516263 5.8064449 6.1795089 3.0754897 4.0534539 + 11 CARB 4.7112596 4.5993351 5.3821650 4.2717456 5.1411642 + 12 CARB 3.4263161 6.1823182 5.4576085 2.1250387 * 2.1306154 * + 13 OXYG 2.5646076 * 5.2885147 4.5382726 2.6067991 * 3.3159384 + 14 HYDR 5.9337151 6.5283041 7.0990407 3.4942685 4.4617850 + 15 HYDR 4.9543140 2.4905396 * 4.3077894 6.5870453 7.3094374 + 16 HYDR 0.0000000 4.3150644 2.4977567 * 4.9710095 5.2571111 + 17 HYDR 4.3150644 0.0000000 2.4963426 * 7.7663506 8.3087668 + 18 HYDR 2.4977567 * 2.4963426 * 0.0000000 7.1357550 7.4857785 + 19 HYDR 4.9710095 7.7663506 7.1357550 0.0000000 1.7937402 * + 20 HYDR 5.2571111 8.3087668 7.4857785 1.7937402 * 0.0000000 + 21 HYDR 4.2307017 7.8344156 6.6591653 1.7618896 * 1.7908871 * + + 21 HYDR + + 1 CARB 6.3493995 + 2 CARB 4.6148464 + 3 CARB 6.7576541 + 4 CARB 6.0082224 + 5 CARB 1.0952527 * + 6 CARB 5.0516404 + 7 CARB 4.0037776 + 8 OXYG 6.4558248 + 9 OXYG 3.1467093 + 10 OXYG 4.3394606 + 11 CARB 5.2639982 + 12 CARB 2.1406644 * + 13 OXYG 2.6341253 * + 14 HYDR 4.9767072 + 15 HYDR 7.1914287 + 16 HYDR 4.2307017 + 17 HYDR 7.8344156 + 18 HYDR 6.6591653 + 19 HYDR 1.7618896 * + 20 HYDR 1.7908871 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1439336715 -648.1439336715 0.007903692 0.003553570 0.000000000 1.000000000 25669732 597348 + 2 1 0 -648.1443573639 -0.0004236924 0.002818576 0.000806311 0.000000000 1.000000000 24114885 715720 + 3 2 0 -648.1443429148 0.0000144490 0.001829997 0.002157069 0.000000000 1.000000000 22899193 755089 + 4 3 0 -648.1443664499 -0.0000235351 0.000523391 0.000255551 0.000000000 1.000000000 22397539 770322 + 5 4 0 -648.1443668538 -0.0000004039 0.000150699 0.000091406 0.000000000 1.000000000 20594324 816586 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1462509347 -0.0018840809 0.003721609 0.001142146 25669698 597365 + 7 6 0 -648.1462866135 -0.0000356788 0.001788820 0.000653182 23730214 729485 + 8 7 0 -648.1462818386 0.0000047749 0.001111153 0.001273996 22310908 772046 + 9 8 0 -648.1462893897 -0.0000075512 0.000250344 0.000102774 21611078 790945 + 10 9 0 -648.1462895363 -0.0000001466 0.000059185 0.000043501 19849965 835235 + 11 10 0 -648.1462895601 -0.0000000238 0.000032435 0.000020968 18748029 861986 + 12 11 0 -648.1462895627 -0.0000000026 0.000011634 0.000012011 17224528 895532 + 13 12 0 -648.1462895633 -0.0000000007 0.000003277 0.000003327 15737627 928416 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1462895633 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3200055081 + TOTAL ELECTRON NUMBER = 93.9997986685 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.77 TOTAL CPU TIME = 1133.0 ( 18.9 MIN) + TOTAL WALL CLOCK TIME= 1134.1 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1133.2 ( 18.9 MIN) + TOTAL WALL CLOCK TIME= 1134.2 SECONDS, CPU UTILIZATION IS 99.90% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.11 TOTAL CPU TIME = 1163.3 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1164.4 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.95 TOTAL CPU TIME = 1166.2 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.3 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 8 ENERGY= -648.1462896 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0009406 -0.0009337 -0.0004096 + 2 CARBON 6.0 -0.0007167 0.0001645 0.0009550 + 3 CARBON 6.0 0.0003220 -0.0000620 0.0000455 + 4 CARBON 6.0 -0.0000746 0.0001756 -0.0001975 + 5 CARBON 6.0 -0.0009811 0.0002610 0.0013717 + 6 CARBON 6.0 0.0007744 0.0007032 -0.0007548 + 7 CARBON 6.0 0.0012653 0.0003701 0.0003634 + 8 OXYGEN 8.0 0.0000837 -0.0000243 0.0002862 + 9 OXYGEN 8.0 0.0000808 -0.0004866 0.0001654 + 10 OXYGEN 8.0 -0.0005304 -0.0000256 0.0004922 + 11 CARBON 6.0 -0.0000358 -0.0000242 0.0001730 + 12 CARBON 6.0 0.0002246 0.0014600 -0.0003017 + 13 OXYGEN 8.0 -0.0007192 -0.0017667 -0.0006771 + 14 HYDROGEN 1.0 -0.0000523 -0.0000858 -0.0002062 + 15 HYDROGEN 1.0 0.0004430 0.0003263 -0.0000744 + 16 HYDROGEN 1.0 0.0002901 0.0001172 -0.0000425 + 17 HYDROGEN 1.0 -0.0000247 0.0000500 0.0000968 + 18 HYDROGEN 1.0 0.0001101 -0.0000957 -0.0000486 + 19 HYDROGEN 1.0 0.0001766 0.0002306 -0.0006098 + 20 HYDROGEN 1.0 0.0000675 -0.0000472 -0.0000974 + 21 HYDROGEN 1.0 0.0002373 -0.0003067 -0.0005298 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1602914 0.0007737 + 2 SYM.CRD. 0.5528366 0.0006364 + 3 SYM.CRD. 0.4084643 -0.0000841 + 4 SYM.CRD. 0.2557787 -0.0002641 + 5 SYM.CRD. 2.3336725 0.0002925 + 6 SYM.CRD. -1.0953369 -0.0007875 + 7 SYM.CRD. 3.1319702 -0.0003153 + 8 SYM.CRD. 1.0536898 0.0003283 + 9 SYM.CRD. 1.4612934 0.0003671 + 10 SYM.CRD. 0.8554067 0.0003327 + 11 SYM.CRD. 0.1253881 0.0001654 + 12 SYM.CRD. 0.1025561 -0.0000794 + 13 SYM.CRD. -2.6657158 0.0002275 + 14 SYM.CRD. 0.2045528 0.0001402 + 15 SYM.CRD. 1.3914558 0.0002827 + 16 SYM.CRD. 1.4683680 -0.0000552 + 17 SYM.CRD. -1.4346266 0.0002212 + 18 SYM.CRD. 0.9366497 -0.0003194 + 19 SYM.CRD. 1.1964433 0.0003017 + 20 SYM.CRD. -1.1312250 -0.0000448 + 21 SYM.CRD. -0.8199210 0.0000952 + 22 SYM.CRD. -0.2866852 -0.0000383 + 23 SYM.CRD. -1.8338068 -0.0001496 + 24 SYM.CRD. 0.4220743 -0.0000506 + 25 SYM.CRD. -0.0539947 -0.0004293 + 26 SYM.CRD. 0.5497610 -0.0000136 + 27 SYM.CRD. 1.3208805 0.0001475 + 28 SYM.CRD. 0.8547435 0.0000261 + 29 SYM.CRD. -0.2002759 -0.0003830 + 30 SYM.CRD. -0.8532688 -0.0004844 + 31 SYM.CRD. 0.2805199 0.0004735 + 32 SYM.CRD. -0.2237526 0.0001833 + 33 SYM.CRD. 0.3879657 -0.0000457 + 34 SYM.CRD. 0.0669492 0.0004593 + 35 SYM.CRD. -0.6765200 -0.0005739 + 36 SYM.CRD. 0.4470609 -0.0001966 + 37 SYM.CRD. -0.1560679 0.0000118 + 38 SYM.CRD. 0.2201873 0.0005567 + 39 SYM.CRD. -0.6974675 -0.0003287 + 40 SYM.CRD. 0.0399991 -0.0002693 + 41 SYM.CRD. -0.3199968 0.0002635 + 42 SYM.CRD. 0.2200747 0.0000019 + 43 SYM.CRD. -0.1189627 -0.0002016 + 44 SYM.CRD. 0.1970556 -0.0005641 + 45 SYM.CRD. 0.2253628 0.0006144 + 46 SYM.CRD. 0.2517782 0.0005849 + 47 SYM.CRD. 0.1627470 -0.0001967 + 48 SYM.CRD. 2.3354256 -0.0003442 + 49 SYM.CRD. 1.5057707 -0.0007734 + 50 SYM.CRD. 0.1324636 0.0000087 + 51 SYM.CRD. 0.5625476 0.0001607 + 52 SYM.CRD. -0.1362559 0.0000578 + 53 SYM.CRD. 0.5167781 0.0006810 + 54 SYM.CRD. -0.3731660 0.0006235 + 55 SYM.CRD. -1.1100317 0.0000707 + 56 SYM.CRD. 0.0501469 -0.0003079 + 57 SYM.CRD. 0.5260775 -0.0000084 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0017827 RMS GRADIENT = 0.0005439 + + NSERCH: 8 E= -648.1462895633 GRAD. MAX= 0.0017827 R.M.S.= 0.0005439 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000643697 + PREDICTED ENERGY CHANGE WAS -0.0000488504 RATIO= 1.318 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.028508 + RADIUS OF STEP TAKEN= 0.02851 CURRENT TRUST RADIUS= 0.06580 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007684 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1021751044 -0.2067476843 0.2926380284 + CARBON 6.0 0.7776775750 2.0769326730 -0.6019576889 + CARBON 6.0 2.8310230884 0.9462023115 0.0074797876 + CARBON 6.0 2.1655156639 2.0940658601 -0.4418924584 + CARBON 6.0 -3.6524496969 0.9651539578 -0.1127156527 + CARBON 6.0 0.7020337231 -0.2472419286 0.1390655459 + CARBON 6.0 0.0544132817 0.9176004571 -0.3198109159 + OXYGEN 8.0 0.6642261348 -2.5293619937 0.8966869512 + OXYGEN 8.0 -1.9390051792 1.2350430089 1.6129978390 + OXYGEN 8.0 -1.3185388866 -1.5680058692 0.3384112603 + CARBON 6.0 0.0525364206 -1.5301781790 0.4910326622 + CARBON 6.0 -2.2651220715 1.0684929223 0.4439411394 + OXYGEN 8.0 -1.3288903870 0.9560256080 -0.5992690938 + HYDROGEN 1.0 -1.6400013416 -2.4549782016 0.6119402503 + HYDROGEN 1.0 2.5988289851 -1.1031510112 0.6447142394 + HYDROGEN 1.0 0.2430002079 2.9502618162 -0.9559061988 + HYDROGEN 1.0 3.9078766316 0.9514371527 0.1359067919 + HYDROGEN 1.0 2.7225911772 2.9979862852 -0.6656977242 + HYDROGEN 1.0 -3.7620703040 0.0064728475 -0.6289006373 + HYDROGEN 1.0 -4.3778804949 1.0405596375 0.6977683592 + HYDROGEN 1.0 -3.8294207074 1.7588839542 -0.8458385880 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0476833 1.0835874 + 2 STRETCH 1 6 2.6628514 1.4091204 + 3 STRETCH 1 3 2.6333237 1.3934950 + 4 STRETCH 2 7 2.6366718 1.3952667 + 5 STRETCH 2 4 2.6402177 1.3971432 + 6 STRETCH 2 16 2.0474230 1.0834497 + 7 STRETCH 3 4 2.6472534 1.4008663 + 8 STRETCH 3 17 2.0494028 1.0844973 + 9 STRETCH 4 18 2.0505870 1.0851240 + 10 STRETCH 5 20 2.0604255 1.0903303 + 11 STRETCH 5 12 2.8315787 1.4984070 + 12 STRETCH 5 21 2.0690517 1.0948951 + 13 STRETCH 5 19 2.0679622 1.0943185 + 14 STRETCH 6 11 2.7975943 1.4804233 + 15 STRETCH 6 7 2.6636676 1.4095523 + 16 STRETCH 7 13 2.6678637 1.4117728 + 17 STRETCH 8 11 2.3428701 1.2397935 + 18 STRETCH 9 12 2.3150375 1.2250652 + 19 STRETCH 10 14 1.8562421 0.9822811 + 20 STRETCH 10 11 2.6079394 1.3800622 + 21 STRETCH 12 13 2.6573782 1.4062241 + 22 BEND 1 3 17 2.0933679 119.9411457 + 23 BEND 1 3 4 2.0887657 119.6774581 + 24 BEND 1 6 11 2.0207473 115.7802913 + 25 BEND 1 6 7 2.0581112 117.9210841 + 26 BEND 2 7 13 2.0322754 116.4408013 + 27 BEND 2 4 3 2.0927873 119.9078795 + 28 BEND 2 7 6 2.1110080 120.9518512 + 29 BEND 2 4 18 2.0904067 119.7714841 + 30 BEND 3 1 6 2.1190266 121.4112806 + 31 BEND 3 1 15 2.1073937 120.7447633 + 32 BEND 3 4 18 2.0999908 120.3206075 + 33 BEND 4 3 17 2.1010499 120.3812922 + 34 BEND 4 2 16 2.1150165 121.1815180 + 35 BEND 4 2 7 2.0966363 120.1284128 + 36 BEND 5 12 13 1.9127293 109.5913139 + 37 BEND 5 12 9 2.2273116 127.6155519 + 38 BEND 6 11 8 2.1648800 124.0384878 + 39 BEND 6 7 13 2.1378156 122.4878123 + 40 BEND 6 1 15 2.0567588 117.8435984 + 41 BEND 6 11 10 2.0189788 115.6789617 + 42 BEND 7 13 12 2.1032857 120.5093966 + 43 BEND 7 6 11 2.2043070 126.2974859 + 44 BEND 7 2 16 2.0714619 118.6860229 + 45 BEND 8 11 10 2.0993228 120.2823365 + 46 BEND 9 12 13 2.1431075 122.7910135 + 47 BEND 11 10 14 1.8955606 108.6076194 + 48 BEND 12 5 19 1.9054041 109.1716108 + 49 BEND 12 5 21 1.9266644 110.3897391 + 50 BEND 12 5 20 1.9124972 109.5780196 + 51 BEND 19 5 21 1.8786910 107.6410677 + 52 BEND 19 5 20 1.9225747 110.1554151 + 53 BEND 20 5 21 1.9177679 109.8800055 + 54 TORSION 1 6 7 13 3.0606011 175.3595258 + 55 TORSION 1 3 4 18 3.1401115 179.9151339 + 56 TORSION 1 6 7 2 -0.0091289 -0.5230493 + 57 TORSION 1 3 4 2 -0.0003996 -0.0228974 + 58 TORSION 1 6 11 10 -3.1403610 -179.9294334 + 59 TORSION 1 6 11 8 -0.0017079 -0.0978558 + 60 TORSION 2 7 6 11 3.1253742 179.0707523 + 61 TORSION 2 4 3 17 -3.1399436 -179.9055164 + 62 TORSION 2 7 13 12 -1.8365764 -105.2280747 + 63 TORSION 3 1 6 7 0.0046051 0.2638543 + 64 TORSION 3 4 2 16 -3.1327455 -179.4930968 + 65 TORSION 3 4 2 7 -0.0040932 -0.2345226 + 66 TORSION 3 1 6 11 -3.1306422 -179.3725828 + 67 TORSION 4 2 7 13 -3.0648996 -175.6058106 + 68 TORSION 4 3 1 15 -3.1376423 -179.7736607 + 69 TORSION 4 2 7 6 0.0090015 0.5157505 + 70 TORSION 4 3 1 6 0.0000708 0.0040582 + 71 TORSION 5 12 13 7 -3.0550065 -175.0389799 + 72 TORSION 6 11 10 14 -3.1266055 -179.1412980 + 73 TORSION 6 7 13 12 1.3738406 78.7152705 + 74 TORSION 6 7 2 16 3.1379745 179.7926926 + 75 TORSION 6 1 3 17 3.1396239 179.8872001 + 76 TORSION 7 6 11 10 0.0081883 0.4691527 + 77 TORSION 7 6 11 8 -3.1363439 -179.6992697 + 78 TORSION 7 2 4 18 3.1385750 179.8271035 + 79 TORSION 7 6 1 15 -3.1407584 -179.9521992 + 80 TORSION 7 13 12 9 0.0951907 5.4540265 + 81 TORSION 8 11 10 14 0.0178079 1.0203197 + 82 TORSION 9 12 5 19 -2.1276864 -121.9074494 + 83 TORSION 9 12 5 21 2.0936835 119.9592305 + 84 TORSION 9 12 5 20 -0.0207307 -1.1877815 + 85 TORSION 11 6 1 15 0.0071796 0.4113636 + 86 TORSION 11 6 7 13 -0.0880811 -5.0466727 + 87 TORSION 13 12 5 19 1.0230380 58.6157606 + 88 TORSION 13 12 5 21 -1.0387774 -59.5175594 + 89 TORSION 13 12 5 20 3.1299937 179.3354286 + 90 TORSION 13 7 2 16 0.0640733 3.6711316 + 91 TORSION 15 1 3 17 0.0019108 0.1094811 + 92 TORSION 16 2 4 18 0.0099227 0.5685293 + 93 TORSION 17 3 4 18 0.0005675 0.0325149 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874345 * 1.3934950 * 2.4160484 * 5.8867114 + 2 CARB 2.7874345 * 0.0000000 2.4220225 * 1.3971432 * 4.5936301 + 3 CARB 1.3934950 * 2.4220225 * 0.0000000 1.4008663 * 6.4846145 + 4 CARB 2.4160484 * 1.3971432 * 1.4008663 * 0.0000000 5.9356146 + 5 CARB 5.8867114 4.5936301 6.4846145 5.9356146 0.0000000 + 6 CARB 1.4091204 * 2.4406198 * 2.4442217 * 2.8215268 * 4.5271209 + 7 CARB 2.4150737 * 1.3952667 * 2.7959791 * 2.4198612 * 3.7129480 + 8 OXYG 2.7976972 * 4.8452820 4.1910912 5.0419986 5.6448406 + 9 OXYG 4.4892370 3.6048816 5.0412585 4.6698593 2.4467978 * + 10 OXYG 3.6819021 4.3085954 4.8630878 5.1145165 3.4738385 + 11 CARB 2.4478250 * 3.8381905 3.7531682 4.2976942 4.5075622 + 12 CARB 4.5521880 3.3718667 5.1162632 4.6332550 1.4984070 * + 13 OXYG 3.7309182 2.3862247 * 4.2039411 3.6784204 2.3739725 * + 14 HYDR 4.3772570 5.2779670 5.6500850 6.0238132 4.0339036 + 15 HYDR 1.0835874 * 3.8708805 2.1586641 * 3.4045073 6.6279764 + 16 HYDR 3.8706722 1.0834497 * 3.4120711 2.1664135 * 4.4526569 + 17 HYDR 2.1509335 * 3.4072467 1.0844973 * 2.1622382 * 7.5644257 + 18 HYDR 3.4020058 2.1529263 * 2.1621154 * 1.0851240 * 6.7141152 + 19 HYDR 5.9400396 4.9896734 6.6900637 6.2872325 1.0943185 * + 20 HYDR 6.6114315 5.4169305 7.2424921 6.7249339 1.0903303 * + 21 HYDR 6.3516664 4.6244986 6.7638831 6.0178718 1.0948951 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4091204 * 2.4150737 * 2.7976972 * 4.4892370 3.6819021 + 2 CARB 2.4406198 * 1.3952667 * 4.8452820 3.6048816 4.3085954 + 3 CARB 2.4442217 * 2.7959791 * 4.1910912 5.0412585 4.8630878 + 4 CARB 2.8215268 * 2.4198612 * 5.0419986 4.6698593 5.1145165 + 5 CARB 4.5271209 3.7129480 5.6448406 2.4467978 * 3.4738385 + 6 CARB 0.0000000 1.4095523 * 2.4048891 * 3.3681941 2.4221622 * + 7 CARB 1.4095523 * 0.0000000 3.7058452 2.7946801 * 2.9148744 * + 8 OXYG 2.4048891 * 3.7058452 0.0000000 4.6325651 2.2731552 * + 9 OXYG 3.3681941 2.7946801 * 4.6325651 0.0000000 3.1411196 + 10 OXYG 2.4221622 * 2.9148744 * 2.2731552 * 3.1411196 0.0000000 + 11 CARB 1.4804233 * 2.5785832 * 1.2397935 * 3.5876862 1.3800622 * + 12 CARB 3.2600799 2.4466978 * 4.6616113 1.2250652 * 2.8032628 * + 13 OXYG 2.4733871 * 1.4117728 * 4.2846616 2.3117560 * 2.6925985 * + 14 HYDR 3.2531274 3.8876070 2.3229460 * 3.8350719 0.9822811 * + 15 HYDR 2.1415166 * 3.3893652 2.4166622 * 5.1958313 3.9567262 + 16 HYDR 3.4108218 2.1381989 * 5.7996388 3.7818502 4.9526160 + 17 HYDR 3.4226116 3.8804643 4.8183003 6.0372392 5.8055164 + 18 HYDR 3.9066357 3.4010022 6.1015975 5.4800459 6.1795834 + 19 HYDR 4.5367795 3.9358909 5.3244696 3.1399140 3.0635798 + 20 HYDR 5.2703046 4.5492653 6.1811608 2.6121986 * 4.0364988 + 21 HYDR 5.0525891 4.0085695 6.4512255 3.1454661 4.3330326 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4478250 * 4.5521880 3.7309182 4.3772570 1.0835874 * + 2 CARB 3.8381905 3.3718667 2.3862247 * 5.2779670 3.8708805 + 3 CARB 3.7531682 5.1162632 4.2039411 5.6500850 2.1586641 * + 4 CARB 4.2976942 4.6332550 3.6784204 6.0238132 3.4045073 + 5 CARB 4.5075622 1.4984070 * 2.3739725 * 4.0339036 6.6279764 + 6 CARB 1.4804233 * 3.2600799 2.4733871 * 3.2531274 2.1415166 * + 7 CARB 2.5785832 * 2.4466978 * 1.4117728 * 3.8876070 3.3893652 + 8 OXYG 1.2397935 * 4.6616113 4.2846616 2.3229460 * 2.4166622 * + 9 OXYG 3.5876862 1.2250652 * 2.3117560 * 3.8350719 5.1958313 + 10 OXYG 1.3800622 * 2.8032628 * 2.6925985 * 0.9822811 * 3.9567262 + 11 CARB 0.0000000 3.4823627 3.0460314 1.9325004 * 2.5864215 * + 12 CARB 3.4823627 0.0000000 1.4062241 * 3.5824361 5.3305128 + 13 OXYG 3.0460314 1.4062241 * 0.0000000 3.6330105 4.6059399 + 14 HYDR 1.9325004 * 3.5824361 3.6330105 0.0000000 4.4492913 + 15 HYDR 2.5864215 * 5.3305128 4.6059399 4.4492913 0.0000000 + 16 HYDR 4.7121387 3.4338468 2.5641779 * 5.9346826 4.9539954 + 17 HYDR 4.5987147 6.1817878 5.2881219 6.5275741 2.4887393 * + 18 HYDR 5.3825172 5.4618245 4.5374573 7.0992531 4.3071828 + 19 HYDR 4.2622496 2.1259657 * 2.6120668 * 3.4787360 6.5813676 + 20 HYDR 5.1264048 2.1281346 * 3.3144823 4.4409609 7.2988208 + 21 HYDR 5.2606792 2.1417754 * 2.6378078 * 4.9674249 7.1927315 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8706722 2.1509335 * 3.4020058 5.9400396 6.6114315 + 2 CARB 1.0834497 * 3.4072467 2.1529263 * 4.9896734 5.4169305 + 3 CARB 3.4120711 1.0844973 * 2.1621154 * 6.6900637 7.2424921 + 4 CARB 2.1664135 * 2.1622382 * 1.0851240 * 6.2872325 6.7249339 + 5 CARB 4.4526569 7.5644257 6.7141152 1.0943185 * 1.0903303 * + 6 CARB 3.4108218 3.4226116 3.9066357 4.5367795 5.2703046 + 7 CARB 2.1381989 * 3.8804643 3.4010022 3.9358909 4.5492653 + 8 OXYG 5.7996388 4.8183003 6.1015975 5.3244696 6.1811608 + 9 OXYG 3.7818502 6.0372392 5.4800459 3.1399140 2.6121986 * + 10 OXYG 4.9526160 5.8055164 6.1795834 3.0635798 4.0364988 + 11 CARB 4.7121387 4.5987147 5.3825172 4.2622496 5.1264048 + 12 CARB 3.4338468 6.1817878 5.4618245 2.1259657 * 2.1281346 * + 13 OXYG 2.5641779 * 5.2881219 4.5374573 2.6120668 * 3.3144823 + 14 HYDR 5.9346826 6.5275741 7.0992531 3.4787360 4.4409609 + 15 HYDR 4.9539954 2.4887393 * 4.3071828 6.5813676 7.2988208 + 16 HYDR 0.0000000 4.3149363 2.4969722 * 4.9813066 5.2663213 + 17 HYDR 4.3149363 0.0000000 2.4971653 * 7.7656921 8.3052635 + 18 HYDR 2.4969722 * 2.4971653 * 0.0000000 7.1415223 7.4904777 + 19 HYDR 4.9813066 7.7656921 7.1415223 0.0000000 1.7912589 * + 20 HYDR 5.2663213 8.3052635 7.4904777 1.7912589 * 0.0000000 + 21 HYDR 4.2445386 7.8410181 6.6705836 1.7670718 * 1.7887203 * + + 21 HYDR + + 1 CARB 6.3516664 + 2 CARB 4.6244986 + 3 CARB 6.7638831 + 4 CARB 6.0178718 + 5 CARB 1.0948951 * + 6 CARB 5.0525891 + 7 CARB 4.0085695 + 8 OXYG 6.4512255 + 9 OXYG 3.1454661 + 10 OXYG 4.3330326 + 11 CARB 5.2606792 + 12 CARB 2.1417754 * + 13 OXYG 2.6378078 * + 14 HYDR 4.9674249 + 15 HYDR 7.1927315 + 16 HYDR 4.2445386 + 17 HYDR 7.8410181 + 18 HYDR 6.6705836 + 19 HYDR 1.7670718 * + 20 HYDR 1.7887203 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1166.2 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.3 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1166.3 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.4 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1443922633 -648.1443922633 0.003340277 0.001293246 0.000000000 1.000000000 25681287 597091 + 2 1 0 -648.1444791206 -0.0000868574 0.002019097 0.000665285 0.000000000 1.000000000 23864970 724257 + 3 2 0 -648.1444721409 0.0000069797 0.001252133 0.001506152 0.000000000 1.000000000 22505298 766672 + 4 3 0 -648.1444827035 -0.0000105626 0.000311873 0.000126912 0.000000000 1.000000000 21891882 784295 + 5 4 0 -648.1444828849 -0.0000001813 0.000087502 0.000054256 0.000000000 1.000000000 19975213 832459 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1462859522 -0.0018030674 0.003728806 0.001131313 25681294 597100 + 7 6 0 -648.1463209446 -0.0000349924 0.001841998 0.000667076 23730664 729672 + 8 7 0 -648.1463163341 0.0000046105 0.001087571 0.001264812 22317698 772135 + 9 8 0 -648.1463238016 -0.0000074675 0.000262940 0.000110756 21619860 790810 + 10 9 0 -648.1463239646 -0.0000001629 0.000059319 0.000041770 19845158 835714 + 11 10 0 -648.1463239880 -0.0000000234 0.000031580 0.000021978 18767194 861489 + 12 11 0 -648.1463239905 -0.0000000025 0.000011690 0.000011705 17220419 895741 + 13 12 0 -648.1463239912 -0.0000000007 0.000003412 0.000003364 15756002 928142 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463239912 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3210307921 + TOTAL ELECTRON NUMBER = 93.9998221962 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.76 TOTAL CPU TIME = 1266.0 ( 21.1 MIN) + TOTAL WALL CLOCK TIME= 1267.2 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1266.2 ( 21.1 MIN) + TOTAL WALL CLOCK TIME= 1267.4 SECONDS, CPU UTILIZATION IS 99.91% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.19 TOTAL CPU TIME = 1296.4 ( 21.6 MIN) + TOTAL WALL CLOCK TIME= 1297.6 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.5 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 9 ENERGY= -648.1463240 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0012733 -0.0010329 -0.0002872 + 2 CARBON 6.0 -0.0011313 -0.0000527 0.0008716 + 3 CARBON 6.0 0.0003815 0.0002035 -0.0000182 + 4 CARBON 6.0 0.0001684 0.0000893 -0.0001436 + 5 CARBON 6.0 -0.0004038 0.0001627 -0.0002206 + 6 CARBON 6.0 0.0006599 0.0004567 -0.0008342 + 7 CARBON 6.0 0.0011995 0.0005832 0.0003201 + 8 OXYGEN 8.0 -0.0002037 0.0003030 -0.0000662 + 9 OXYGEN 8.0 -0.0000268 -0.0004305 -0.0001940 + 10 OXYGEN 8.0 -0.0000982 -0.0000475 0.0003980 + 11 CARBON 6.0 -0.0000673 -0.0002885 0.0006675 + 12 CARBON 6.0 0.0004438 0.0012091 0.0001439 + 13 OXYGEN 8.0 -0.0006768 -0.0014855 -0.0005250 + 14 HYDROGEN 1.0 -0.0000622 -0.0000725 -0.0001455 + 15 HYDROGEN 1.0 0.0005776 0.0003828 -0.0000934 + 16 HYDROGEN 1.0 0.0003850 0.0001623 -0.0000177 + 17 HYDROGEN 1.0 -0.0000256 -0.0000214 0.0000774 + 18 HYDROGEN 1.0 0.0000922 -0.0000769 -0.0000291 + 19 HYDROGEN 1.0 -0.0000187 -0.0000155 0.0000448 + 20 HYDROGEN 1.0 0.0000401 -0.0000723 0.0000226 + 21 HYDROGEN 1.0 0.0000397 0.0000438 0.0000288 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1574125 0.0006316 + 2 SYM.CRD. 0.5528633 0.0003644 + 3 SYM.CRD. 0.4099875 -0.0000804 + 4 SYM.CRD. 0.2526291 -0.0003223 + 5 SYM.CRD. 2.3334038 0.0001151 + 6 SYM.CRD. -1.0954737 -0.0008395 + 7 SYM.CRD. 3.1336475 -0.0004713 + 8 SYM.CRD. 1.0509852 0.0002587 + 9 SYM.CRD. 1.4611478 0.0001306 + 10 SYM.CRD. 0.8537987 0.0000934 + 11 SYM.CRD. 0.1251572 0.0000117 + 12 SYM.CRD. 0.1023082 0.0000517 + 13 SYM.CRD. -2.6656243 0.0004166 + 14 SYM.CRD. 0.2046092 0.0002397 + 15 SYM.CRD. 1.3916747 0.0002889 + 16 SYM.CRD. 1.4673768 -0.0001267 + 17 SYM.CRD. -1.4369454 0.0001743 + 18 SYM.CRD. 0.9386942 -0.0001570 + 19 SYM.CRD. 1.1944026 0.0003477 + 20 SYM.CRD. -1.1295706 0.0001296 + 21 SYM.CRD. -0.8200211 0.0001299 + 22 SYM.CRD. -0.2864873 -0.0001048 + 23 SYM.CRD. -1.8334917 -0.0000227 + 24 SYM.CRD. 0.4230388 -0.0000246 + 25 SYM.CRD. -0.0490739 0.0000390 + 26 SYM.CRD. 0.5493735 -0.0000934 + 27 SYM.CRD. 1.3210142 0.0000524 + 28 SYM.CRD. 0.8558995 -0.0002770 + 29 SYM.CRD. -0.1977905 0.0001543 + 30 SYM.CRD. -0.8516034 -0.0003901 + 31 SYM.CRD. 0.2783541 0.0001789 + 32 SYM.CRD. -0.2226063 0.0000286 + 33 SYM.CRD. 0.3888713 -0.0000314 + 34 SYM.CRD. 0.0673812 0.0003263 + 35 SYM.CRD. -0.6742254 -0.0003487 + 36 SYM.CRD. 0.4489311 -0.0002341 + 37 SYM.CRD. -0.1551797 -0.0000383 + 38 SYM.CRD. 0.2199090 0.0003951 + 39 SYM.CRD. -0.6945454 -0.0001363 + 40 SYM.CRD. 0.0407873 -0.0001500 + 41 SYM.CRD. -0.3201609 -0.0000098 + 42 SYM.CRD. 0.2195209 0.0000204 + 43 SYM.CRD. -0.1206601 -0.0004132 + 44 SYM.CRD. 0.1973482 -0.0006286 + 45 SYM.CRD. 0.2255358 0.0008445 + 46 SYM.CRD. 0.2523010 0.0006771 + 47 SYM.CRD. 0.1631488 -0.0002237 + 48 SYM.CRD. 2.3367892 -0.0001425 + 49 SYM.CRD. 1.5107606 -0.0007164 + 50 SYM.CRD. 0.1317780 -0.0001645 + 51 SYM.CRD. 0.5605004 -0.0001374 + 52 SYM.CRD. -0.1394719 0.0000105 + 53 SYM.CRD. 0.5108691 -0.0000876 + 54 SYM.CRD. -0.3788971 0.0004755 + 55 SYM.CRD. -1.1103881 0.0000739 + 56 SYM.CRD. 0.0514241 -0.0003544 + 57 SYM.CRD. 0.5261825 0.0000589 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015010 RMS GRADIENT = 0.0004867 + + NSERCH: 9 E= -648.1463239912 GRAD. MAX= 0.0015010 R.M.S.= 0.0004867 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000344278 + PREDICTED ENERGY CHANGE WAS -0.0000238110 RATIO= 1.446 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.031997 + RADIUS OF STEP TAKEN= 0.03200 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007642 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1005810640 -0.2056369109 0.2961907805 + CARBON 6.0 0.7814587372 2.0773488445 -0.6062861001 + CARBON 6.0 2.8319885862 0.9448186241 0.0083823690 + CARBON 6.0 2.1691386977 2.0923978826 -0.4451679265 + CARBON 6.0 -3.6500293080 0.9526838794 -0.1110871093 + CARBON 6.0 0.7002904943 -0.2447375427 0.1407450750 + CARBON 6.0 0.0549644812 0.9208056748 -0.3208362264 + OXYGEN 8.0 0.6590565067 -2.5275899556 0.8958276873 + OXYGEN 8.0 -1.9380254182 1.2304161162 1.6143904665 + OXYGEN 8.0 -1.3211604504 -1.5620715254 0.3365428223 + CARBON 6.0 0.0493819326 -1.5264511788 0.4918874919 + CARBON 6.0 -2.2634875552 1.0637060088 0.4449348394 + OXYGEN 8.0 -1.3271628278 0.9625941170 -0.5993290232 + HYDROGEN 1.0 -1.6446854908 -2.4477854781 0.6110306956 + HYDROGEN 1.0 2.5932733737 -1.1035061214 0.6504519955 + HYDROGEN 1.0 0.2475195672 2.9504637172 -0.9620240593 + HYDROGEN 1.0 3.9088120332 0.9477046534 0.1372274517 + HYDROGEN 1.0 2.7273399629 2.9951281524 -0.6710021335 + HYDROGEN 1.0 -3.7565203879 -0.0073549053 -0.6249003706 + HYDROGEN 1.0 -4.3733417489 1.0219359121 0.7023632068 + HYDROGEN 1.0 -3.8359928131 1.7490364630 -0.8387219606 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479049 1.0837047 + 2 STRETCH 1 6 2.6634452 1.4094346 + 3 STRETCH 1 3 2.6329916 1.3933193 + 4 STRETCH 2 7 2.6367384 1.3953020 + 5 STRETCH 2 4 2.6401043 1.3970831 + 6 STRETCH 2 16 2.0475162 1.0834990 + 7 STRETCH 3 4 2.6469766 1.4007198 + 8 STRETCH 3 17 2.0494234 1.0845082 + 9 STRETCH 4 18 2.0506023 1.0851321 + 10 STRETCH 5 20 2.0611689 1.0907237 + 11 STRETCH 5 12 2.8307971 1.4979934 + 12 STRETCH 5 21 2.0685486 1.0946289 + 13 STRETCH 5 19 2.0675182 1.0940836 + 14 STRETCH 6 11 2.7963940 1.4797881 + 15 STRETCH 6 7 2.6644426 1.4099624 + 16 STRETCH 7 13 2.6655055 1.4105249 + 17 STRETCH 8 11 2.3429170 1.2398184 + 18 STRETCH 9 12 2.3154691 1.2252936 + 19 STRETCH 10 14 1.8558815 0.9820902 + 20 STRETCH 10 11 2.6074023 1.3797780 + 21 STRETCH 12 13 2.6573436 1.4062058 + 22 BEND 1 3 17 2.0930974 119.9256490 + 23 BEND 1 3 4 2.0885689 119.6661825 + 24 BEND 1 6 11 2.0206905 115.7770346 + 25 BEND 1 6 7 2.0577021 117.8976466 + 26 BEND 2 7 13 2.0322393 116.4387341 + 27 BEND 2 4 3 2.0927247 119.9042933 + 28 BEND 2 7 6 2.1104775 120.9214547 + 29 BEND 2 4 18 2.0896747 119.7295393 + 30 BEND 3 1 6 2.1195895 121.4435327 + 31 BEND 3 1 15 2.1094388 120.8619421 + 32 BEND 3 4 18 2.1007845 120.3660881 + 33 BEND 4 3 17 2.1015185 120.4081404 + 34 BEND 4 2 16 2.1160774 121.2423017 + 35 BEND 4 2 7 2.0972875 120.1657212 + 36 BEND 5 12 13 1.9127648 109.5933500 + 37 BEND 5 12 9 2.2271144 127.6042572 + 38 BEND 6 11 8 2.1656802 124.0843376 + 39 BEND 6 7 13 2.1383870 122.5205497 + 40 BEND 6 1 15 2.0541555 117.6944385 + 41 BEND 6 11 10 2.0181335 115.6305337 + 42 BEND 7 13 12 2.1036069 120.5277955 + 43 BEND 7 6 11 2.2047802 126.3246021 + 44 BEND 7 2 16 2.0697694 118.5890503 + 45 BEND 8 11 10 2.0993546 120.2841572 + 46 BEND 9 12 13 2.1432416 122.7986976 + 47 BEND 11 10 14 1.8955077 108.6045918 + 48 BEND 12 5 19 1.9065082 109.2348715 + 49 BEND 12 5 21 1.9284345 110.4911555 + 50 BEND 12 5 20 1.9095207 109.4074770 + 51 BEND 19 5 21 1.8856352 108.0389365 + 52 BEND 19 5 20 1.9192136 109.9628371 + 53 BEND 20 5 21 1.9144174 109.6880392 + 54 TORSION 1 6 7 13 3.0632977 175.5140314 + 55 TORSION 1 3 4 18 3.1396963 179.8913487 + 56 TORSION 1 6 7 2 -0.0065123 -0.3731258 + 57 TORSION 1 3 4 2 -0.0001038 -0.0059447 + 58 TORSION 1 6 11 10 -3.1398407 -179.8996221 + 59 TORSION 1 6 11 8 -0.0045103 -0.2584224 + 60 TORSION 2 7 6 11 3.1294556 179.3045983 + 61 TORSION 2 4 3 17 -3.1406311 -179.9449066 + 62 TORSION 2 7 13 12 -1.8503908 -106.0195821 + 63 TORSION 3 1 6 7 0.0026242 0.1503572 + 64 TORSION 3 4 2 16 -3.1343339 -179.5841035 + 65 TORSION 3 4 2 7 -0.0037576 -0.2152959 + 66 TORSION 3 1 6 11 -3.1339359 -179.5613018 + 67 TORSION 4 2 7 13 -3.0668339 -175.7166392 + 68 TORSION 4 3 1 15 -3.1390528 -179.8544747 + 69 TORSION 4 2 7 6 0.0071684 0.4107191 + 70 TORSION 4 3 1 6 0.0006268 0.0359154 + 71 TORSION 5 12 13 7 -3.0448960 -174.4596907 + 72 TORSION 6 11 10 14 -3.1249808 -179.0482096 + 73 TORSION 6 7 13 12 1.3599703 77.9205593 + 74 TORSION 6 7 2 16 3.1380344 179.7961273 + 75 TORSION 6 1 3 17 3.1411594 179.9751753 + 76 TORSION 7 6 11 10 0.0072723 0.4166740 + 77 TORSION 7 6 11 8 -3.1405826 -179.9421263 + 78 TORSION 7 2 4 18 3.1396161 179.8867526 + 79 TORSION 7 6 1 15 -3.1408231 -179.9559062 + 80 TORSION 7 13 12 9 0.1080562 6.1911641 + 81 TORSION 8 11 10 14 0.0226180 1.2959144 + 82 TORSION 9 12 5 19 -2.1230921 -121.6442180 + 83 TORSION 9 12 5 21 2.0880494 119.6364169 + 84 TORSION 9 12 5 20 -0.0214008 -1.2261752 + 85 TORSION 11 6 1 15 0.0058021 0.3324348 + 86 TORSION 11 6 7 13 -0.0839197 -4.8082446 + 87 TORSION 13 12 5 19 1.0305532 59.0463471 + 88 TORSION 13 12 5 21 -1.0414906 -59.6730180 + 89 TORSION 13 12 5 20 3.1322445 179.4643899 + 90 TORSION 13 7 2 16 0.0640321 3.6687690 + 91 TORSION 15 1 3 17 0.0014798 0.0847851 + 92 TORSION 16 2 4 18 0.0090398 0.5179451 + 93 TORSION 17 3 4 18 -0.0008310 -0.0476131 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7868570 * 1.3933193 * 2.4156318 * 5.8802298 + 2 CARB 2.7868570 * 0.0000000 2.4217999 * 1.3970831 * 4.5987150 + 3 CARB 1.3933193 * 2.4217999 * 0.0000000 1.4007198 * 6.4831235 + 4 CARB 2.4156318 * 1.3970831 * 1.4007198 * 0.0000000 5.9391308 + 5 CARB 5.8802298 4.5987150 6.4831235 5.9391308 0.0000000 + 6 CARB 1.4094346 * 2.4406411 * 2.4447291 * 2.8218808 * 4.5191282 + 7 CARB 2.4153970 * 1.3953020 * 2.7965737 * 2.4202932 * 3.7110632 + 8 OXYG 2.7980392 * 4.8452853 4.1912784 5.0421132 5.6297783 + 9 OXYG 4.4844443 3.6116885 5.0412163 4.6747824 2.4465006 * + 10 OXYG 3.6810132 4.3075880 4.8621841 5.1135513 3.4565875 + 11 CARB 2.4475019 * 3.8378765 3.7528458 4.2973841 4.4939217 + 12 CARB 4.5473565 3.3770157 5.1155244 4.6366653 1.4979934 * + 13 OXYG 3.7304353 2.3851649 * 4.2033522 3.6775463 2.3736443 * + 14 HYDR 4.3764570 5.2768245 5.6492087 6.0227963 4.0132343 + 15 HYDR 1.0837047 * 3.8703877 2.1598316 * 3.4050074 6.6171510 + 16 HYDR 3.8701308 1.0834990 * 3.4122985 2.1670342 * 4.4616258 + 17 HYDR 2.1506198 * 3.4072345 1.0845082 * 2.1623992 * 7.5629206 + 18 HYDR 3.4019385 2.1524314 * 2.1624717 * 1.0851321 * 6.7198156 + 19 HYDR 5.9323994 4.9939554 6.6870122 6.2892528 1.0940836 * + 20 HYDR 6.6017867 5.4220317 7.2390843 6.7280582 1.0907237 * + 21 HYDR 6.3522976 4.6349406 6.7695146 6.0278011 1.0946289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4094346 * 2.4153970 * 2.7980392 * 4.4844443 3.6810132 + 2 CARB 2.4406411 * 1.3953020 * 4.8452853 3.6116885 4.3075880 + 3 CARB 2.4447291 * 2.7965737 * 4.1912784 5.0412163 4.8621841 + 4 CARB 2.8218808 * 2.4202932 * 5.0421132 4.6747824 5.1135513 + 5 CARB 4.5191282 3.7110632 5.6297783 2.4465006 * 3.4565875 + 6 CARB 0.0000000 1.4099624 * 2.4048420 * 3.3627994 2.4207374 * + 7 CARB 1.4099624 * 0.0000000 3.7062961 2.7951690 * 2.9138542 * + 8 OXYG 2.4048420 * 3.7062961 0.0000000 4.6242596 2.2729462 * + 9 OXYG 3.3627994 2.7951690 * 4.6242596 0.0000000 3.1323161 + 10 OXYG 2.4207374 * 2.9138542 * 2.2729462 * 3.1323161 0.0000000 + 11 CARB 1.4797881 * 2.5786852 * 1.2398184 * 3.5791225 1.3797780 * + 12 CARB 3.2540031 2.4458221 * 4.6520936 1.2252936 * 2.7918519 * + 13 OXYG 2.4730399 * 1.4105249 * 4.2850841 2.3120198 * 2.6925506 * + 14 HYDR 3.2516920 3.8864627 2.3226505 * 3.8238653 0.9820902 * + 15 HYDR 2.1402497 * 3.3888421 2.4144190 * 5.1873923 3.9536835 + 16 HYDR 3.4103390 2.1372204 * 5.7991420 3.7911848 4.9507583 + 17 HYDR 3.4229434 3.8810677 4.8180969 6.0371719 5.8044220 + 18 HYDR 3.9069928 3.4010323 6.1018987 5.4866075 6.1784765 + 19 HYDR 4.5283249 3.9346352 5.3067427 3.1390165 3.0450771 + 20 HYDR 5.2594316 4.5461039 6.1612981 2.6088356 * 4.0158100 + 21 HYDR 5.0509758 4.0116980 6.4423338 3.1446793 4.3207714 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4475019 * 4.5473565 3.7304353 4.3764570 1.0837047 * + 2 CARB 3.8378765 3.3770157 2.3851649 * 5.2768245 3.8703877 + 3 CARB 3.7528458 5.1155244 4.2033522 5.6492087 2.1598316 * + 4 CARB 4.2973841 4.6366653 3.6775463 6.0227963 3.4050074 + 5 CARB 4.4939217 1.4979934 * 2.3736443 * 4.0132343 6.6171510 + 6 CARB 1.4797881 * 3.2540031 2.4730399 * 3.2516920 2.1402497 * + 7 CARB 2.5786852 * 2.4458221 * 1.4105249 * 3.8864627 3.3888421 + 8 OXYG 1.2398184 * 4.6520936 4.2850841 2.3226505 * 2.4144190 * + 9 OXYG 3.5791225 1.2252936 * 2.3120198 * 3.8238653 5.1873923 + 10 OXYG 1.3797780 * 2.7918519 * 2.6925506 * 0.9820902 * 3.9536835 + 11 CARB 0.0000000 3.4728208 3.0464693 1.9320757 * 2.5836813 * + 12 CARB 3.4728208 0.0000000 1.4062058 * 3.5694644 5.3223277 + 13 OXYG 3.0464693 1.4062058 * 0.0000000 3.6326960 4.6044047 + 14 HYDR 1.9320757 * 3.5694644 3.6326960 0.0000000 4.4462272 + 15 HYDR 2.5836813 * 5.3223277 4.6044047 4.4462272 0.0000000 + 16 HYDR 4.7112508 3.4415904 2.5617958 * 5.9326247 4.9535151 + 17 HYDR 4.5980900 6.1810535 5.2875486 6.5264981 2.4902825 * + 18 HYDR 5.3822348 5.4666321 4.5360031 7.0981352 4.3084821 + 19 HYDR 4.2473240 2.1262328 * 2.6159574 * 3.4558752 6.5687101 + 20 HYDR 5.1087241 2.1259113 * 3.3131752 4.4150734 7.2838125 + 21 HYDR 5.2531398 2.1424811 * 2.6400811 * 4.9514569 7.1895829 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8701308 2.1506198 * 3.4019385 5.9323994 6.6017867 + 2 CARB 1.0834990 * 3.4072345 2.1524314 * 4.9939554 5.4220317 + 3 CARB 3.4122985 1.0845082 * 2.1624717 * 6.6870122 7.2390843 + 4 CARB 2.1670342 * 2.1623992 * 1.0851321 * 6.2892528 6.7280582 + 5 CARB 4.4616258 7.5629206 6.7198156 1.0940836 * 1.0907237 * + 6 CARB 3.4103390 3.4229434 3.9069928 4.5283249 5.2594316 + 7 CARB 2.1372204 * 3.8810677 3.4010323 3.9346352 4.5461039 + 8 OXYG 5.7991420 4.8180969 6.1018987 5.3067427 6.1612981 + 9 OXYG 3.7911848 6.0371719 5.4866075 3.1390165 2.6088356 * + 10 OXYG 4.9507583 5.8044220 6.1784765 3.0450771 4.0158100 + 11 CARB 4.7112508 4.5980900 5.3822348 4.2473240 5.1087241 + 12 CARB 3.4415904 6.1810535 5.4666321 2.1262328 * 2.1259113 * + 13 OXYG 2.5617958 * 5.2875486 4.5360031 2.6159574 * 3.3131752 + 14 HYDR 5.9326247 6.5264981 7.0981352 3.4558752 4.4150734 + 15 HYDR 4.9535151 2.4902825 * 4.3084821 6.5687101 7.2838125 + 16 HYDR 0.0000000 4.3156066 2.4972380 * 4.9894568 5.2765295 + 17 HYDR 4.3156066 0.0000000 2.4982102 * 7.7621066 8.3017444 + 18 HYDR 2.4972380 * 2.4982102 * 0.0000000 7.1454513 7.4966193 + 19 HYDR 4.9894568 7.7621066 7.1454513 0.0000000 1.7892839 * + 20 HYDR 5.2765295 8.3017444 7.4966193 1.7892839 * 0.0000000 + 21 HYDR 4.2583687 7.8470767 6.6826800 1.7711426 * 1.7867184 * + + 21 HYDR + + 1 CARB 6.3522976 + 2 CARB 4.6349406 + 3 CARB 6.7695146 + 4 CARB 6.0278011 + 5 CARB 1.0946289 * + 6 CARB 5.0509758 + 7 CARB 4.0116980 + 8 OXYG 6.4423338 + 9 OXYG 3.1446793 + 10 OXYG 4.3207714 + 11 CARB 5.2531398 + 12 CARB 2.1424811 * + 13 OXYG 2.6400811 * + 14 HYDR 4.9514569 + 15 HYDR 7.1895829 + 16 HYDR 4.2583687 + 17 HYDR 7.8470767 + 18 HYDR 6.6826800 + 19 HYDR 1.7711426 * + 20 HYDR 1.7867184 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1444646567 -648.1444646567 0.003203890 0.001446015 0.000000000 1.000000000 25701212 596602 + 2 1 0 -648.1445750669 -0.0001104102 0.001867041 0.000536844 0.000000000 1.000000000 23924610 722376 + 3 2 0 -648.1445690849 0.0000059820 0.001111047 0.001333640 0.000000000 1.000000000 22568029 764748 + 4 3 0 -648.1445785761 -0.0000094911 0.000328234 0.000151579 0.000000000 1.000000000 21984562 781896 + 5 4 0 -648.1445787669 -0.0000001908 0.000097758 0.000051300 0.000000000 1.000000000 20089059 829397 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463172531 -0.0017384862 0.003761527 0.001129789 25701194 596610 + 7 6 0 -648.1463514039 -0.0000341508 0.001885024 0.000686822 23741631 729604 + 8 7 0 -648.1463467637 0.0000046402 0.001111398 0.001271184 22336736 771681 + 9 8 0 -648.1463544338 -0.0000076701 0.000268345 0.000113162 21639899 790266 + 10 9 0 -648.1463546091 -0.0000001752 0.000057556 0.000038020 19885103 834985 + 11 10 0 -648.1463546309 -0.0000000219 0.000032266 0.000023520 18782356 860954 + 12 11 0 -648.1463546336 -0.0000000027 0.000011683 0.000011704 17271505 894757 + 13 12 0 -648.1463546343 -0.0000000007 0.000003407 0.000003444 15771592 927801 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463546343 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219067876 + TOTAL ELECTRON NUMBER = 93.9998563079 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.85 TOTAL CPU TIME = 1399.3 ( 23.3 MIN) + TOTAL WALL CLOCK TIME= 1400.5 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1399.4 ( 23.3 MIN) + TOTAL WALL CLOCK TIME= 1400.7 SECONDS, CPU UTILIZATION IS 99.91% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.15 TOTAL CPU TIME = 1429.6 ( 23.8 MIN) + TOTAL WALL CLOCK TIME= 1430.9 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.8 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 10 ENERGY= -648.1463546 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008189 -0.0005963 -0.0001912 + 2 CARBON 6.0 -0.0008797 -0.0001022 0.0007456 + 3 CARBON 6.0 0.0002064 0.0003226 -0.0000642 + 4 CARBON 6.0 0.0003134 -0.0000781 -0.0000664 + 5 CARBON 6.0 0.0003214 0.0001128 -0.0014699 + 6 CARBON 6.0 0.0002691 -0.0001492 -0.0008050 + 7 CARBON 6.0 0.0004194 0.0008304 0.0001690 + 8 OXYGEN 8.0 -0.0001820 0.0002280 -0.0002439 + 9 OXYGEN 8.0 0.0000178 -0.0002316 0.0001837 + 10 OXYGEN 8.0 0.0001635 -0.0000286 0.0002509 + 11 CARBON 6.0 -0.0002194 -0.0001216 0.0009386 + 12 CARBON 6.0 0.0002929 0.0007710 -0.0000038 + 13 OXYGEN 8.0 -0.0002039 -0.0012774 -0.0004593 + 14 HYDROGEN 1.0 0.0000283 0.0000939 -0.0001068 + 15 HYDROGEN 1.0 0.0003543 0.0001931 -0.0000764 + 16 HYDROGEN 1.0 0.0002404 0.0001132 0.0000112 + 17 HYDROGEN 1.0 -0.0000141 -0.0000787 0.0000414 + 18 HYDROGEN 1.0 0.0000124 -0.0000187 -0.0000184 + 19 HYDROGEN 1.0 -0.0001693 -0.0002205 0.0005633 + 20 HYDROGEN 1.0 0.0000127 -0.0000777 0.0001109 + 21 HYDROGEN 1.0 -0.0001649 0.0003157 0.0004908 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1535599 0.0000958 + 2 SYM.CRD. 0.5527708 0.0001078 + 3 SYM.CRD. 0.4118420 -0.0002723 + 4 SYM.CRD. 0.2496956 -0.0002014 + 5 SYM.CRD. 2.3327562 -0.0001245 + 6 SYM.CRD. -1.0940035 -0.0004752 + 7 SYM.CRD. 3.1364122 -0.0006613 + 8 SYM.CRD. 1.0475608 0.0001656 + 9 SYM.CRD. 1.4606669 -0.0000361 + 10 SYM.CRD. 0.8523978 -0.0001587 + 11 SYM.CRD. 0.1253610 -0.0001774 + 12 SYM.CRD. 0.1020722 0.0001321 + 13 SYM.CRD. -2.6668722 0.0002891 + 14 SYM.CRD. 0.2040126 0.0001712 + 15 SYM.CRD. 1.3910339 0.0001000 + 16 SYM.CRD. 1.4669685 -0.0001330 + 17 SYM.CRD. -1.4398023 0.0000804 + 18 SYM.CRD. 0.9410858 -0.0000717 + 19 SYM.CRD. 1.1914327 0.0002491 + 20 SYM.CRD. -1.1280593 -0.0000407 + 21 SYM.CRD. -0.8202486 0.0000208 + 22 SYM.CRD. -0.2861017 -0.0000052 + 23 SYM.CRD. -1.8333194 0.0000699 + 24 SYM.CRD. 0.4234730 0.0001982 + 25 SYM.CRD. -0.0450297 0.0004555 + 26 SYM.CRD. 0.5492833 -0.0000960 + 27 SYM.CRD. 1.3211371 0.0001876 + 28 SYM.CRD. 0.8577385 -0.0002195 + 29 SYM.CRD. -0.1959709 0.0004655 + 30 SYM.CRD. -0.8491609 -0.0003306 + 31 SYM.CRD. 0.2756884 0.0003001 + 32 SYM.CRD. -0.2209177 -0.0000174 + 33 SYM.CRD. 0.3897022 -0.0001192 + 34 SYM.CRD. 0.0674330 0.0000449 + 35 SYM.CRD. -0.6708919 -0.0001521 + 36 SYM.CRD. 0.4511450 -0.0002441 + 37 SYM.CRD. -0.1543075 0.0000595 + 38 SYM.CRD. 0.2192850 0.0000167 + 39 SYM.CRD. -0.6917223 0.0002305 + 40 SYM.CRD. 0.0417842 0.0000495 + 41 SYM.CRD. -0.3204425 -0.0001643 + 42 SYM.CRD. 0.2186120 0.0001249 + 43 SYM.CRD. -0.1214645 -0.0003704 + 44 SYM.CRD. 0.1990169 -0.0004266 + 45 SYM.CRD. 0.2240214 0.0005243 + 46 SYM.CRD. 0.2515911 0.0002633 + 47 SYM.CRD. 0.1639373 -0.0001070 + 48 SYM.CRD. 2.3381280 0.0000750 + 49 SYM.CRD. 1.5173402 -0.0005086 + 50 SYM.CRD. 0.1315424 -0.0002381 + 51 SYM.CRD. 0.5592261 -0.0004081 + 52 SYM.CRD. -0.1430213 0.0001504 + 53 SYM.CRD. 0.5062371 -0.0006351 + 54 SYM.CRD. -0.3858481 0.0003252 + 55 SYM.CRD. -1.1109271 0.0000682 + 56 SYM.CRD. 0.0535808 -0.0003858 + 57 SYM.CRD. 0.5260391 0.0001370 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0014874 RMS GRADIENT = 0.0004271 + + NSERCH: 10 E= -648.1463546343 GRAD. MAX= 0.0014874 R.M.S.= 0.0004271 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000306432 + PREDICTED ENERGY CHANGE WAS -0.0000217441 RATIO= 1.409 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.029765 + RADIUS OF STEP TAKEN= 0.02976 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004107 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 + CARBON 6.0 0.7849669530 2.0770202784 -0.6112793128 + CARBON 6.0 2.8327791758 0.9436396268 0.0100443338 + CARBON 6.0 2.1721229782 2.0905036928 -0.4487179811 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095005 + CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 + CARBON 6.0 0.0551544690 0.9230994083 -0.3217660523 + OXYGEN 8.0 0.6550571815 -2.5261220727 0.8954327498 + OXYGEN 8.0 -1.9373631122 1.2290136348 1.6158438019 + OXYGEN 8.0 -1.3229665805 -1.5587746955 0.3320707856 + CARBON 6.0 0.0471021792 -1.5236782427 0.4917579066 + CARBON 6.0 -2.2626173994 1.0605692135 0.4468255076 + OXYGEN 8.0 -1.3260482443 0.9685717626 -0.5984418510 + HYDROGEN 1.0 -1.6476425007 -2.4439605830 0.6071609928 + HYDROGEN 1.0 2.5868524980 -1.1041112242 0.6575463753 + HYDROGEN 1.0 0.2506346451 2.9490795968 -0.9692397575 + HYDROGEN 1.0 3.9095416768 0.9453548797 0.1395741104 + HYDROGEN 1.0 2.7313317127 2.9920351513 -0.6768934237 + HYDROGEN 1.0 -3.7502839890 -0.0193183350 -0.6210991104 + HYDROGEN 1.0 -4.3711017818 1.0063743340 0.7060432704 + HYDROGEN 1.0 -3.8407994519 1.7382539892 -0.8339810772 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0481315 1.0838246 + 2 STRETCH 1 6 2.6645738 1.4100318 + 3 STRETCH 1 3 2.6320792 1.3928364 + 4 STRETCH 2 7 2.6374899 1.3956997 + 5 STRETCH 2 4 2.6394066 1.3967139 + 6 STRETCH 2 16 2.0476593 1.0835747 + 7 STRETCH 3 4 2.6471187 1.4007950 + 8 STRETCH 3 17 2.0494585 1.0845268 + 9 STRETCH 4 18 2.0506247 1.0851440 + 10 STRETCH 5 20 2.0615050 1.0909016 + 11 STRETCH 5 12 2.8297520 1.4974404 + 12 STRETCH 5 21 2.0684030 1.0945518 + 13 STRETCH 5 19 2.0673418 1.0939903 + 14 STRETCH 6 11 2.7951507 1.4791301 + 15 STRETCH 6 7 2.6649173 1.4102136 + 16 STRETCH 7 13 2.6633327 1.4093751 + 17 STRETCH 8 11 2.3431507 1.2399421 + 18 STRETCH 9 12 2.3150244 1.2250582 + 19 STRETCH 10 14 1.8560180 0.9821625 + 20 STRETCH 10 11 2.6074248 1.3797899 + 21 STRETCH 12 13 2.6578774 1.4064882 + 22 BEND 1 3 17 2.0934062 119.9433429 + 23 BEND 1 3 4 2.0883571 119.6540474 + 24 BEND 1 6 11 2.0205172 115.7671071 + 25 BEND 1 6 7 2.0576195 117.8929149 + 26 BEND 2 7 13 2.0320288 116.4266737 + 27 BEND 2 4 3 2.0927974 119.9084588 + 28 BEND 2 7 6 2.1095326 120.8673174 + 29 BEND 2 4 18 2.0890362 119.6929561 + 30 BEND 3 1 6 2.1200074 121.4674743 + 31 BEND 3 1 15 2.1131473 121.0744230 + 32 BEND 3 4 18 2.1013488 120.3984172 + 33 BEND 4 3 17 2.1014220 120.4026095 + 34 BEND 4 2 16 2.1181452 121.3607830 + 35 BEND 4 2 7 2.0980491 120.2093614 + 36 BEND 5 12 13 1.9128343 109.5973348 + 37 BEND 5 12 9 2.2273820 127.6195852 + 38 BEND 6 11 8 2.1664478 124.1283153 + 39 BEND 6 7 13 2.1395718 122.5884361 + 40 BEND 6 1 15 2.0500306 117.4581010 + 41 BEND 6 11 10 2.0177215 115.6069283 + 42 BEND 7 13 12 2.1045845 120.5838070 + 43 BEND 7 6 11 2.2050441 126.3397233 + 44 BEND 7 2 16 2.0669596 118.4280641 + 45 BEND 8 11 10 2.0989838 120.2629148 + 46 BEND 9 12 13 2.1428712 122.7774734 + 47 BEND 11 10 14 1.8952098 108.5875217 + 48 BEND 12 5 19 1.9069148 109.2581692 + 49 BEND 12 5 21 1.9292440 110.5375386 + 50 BEND 12 5 20 1.9088169 109.3671532 + 51 BEND 19 5 21 1.8883215 108.1928521 + 52 BEND 19 5 20 1.9178691 109.8858068 + 53 BEND 20 5 21 1.9125888 109.5832639 + 54 TORSION 1 6 7 13 3.0673929 175.7486690 + 55 TORSION 1 3 4 18 3.1395207 179.8812835 + 56 TORSION 1 6 7 2 -0.0029165 -0.1671045 + 57 TORSION 1 3 4 2 0.0005376 0.0308019 + 58 TORSION 1 6 11 10 -3.1382685 -179.8095383 + 59 TORSION 1 6 11 8 -0.0053002 -0.3036790 + 60 TORSION 2 7 6 11 3.1353227 179.6407586 + 61 TORSION 2 4 3 17 -3.1411389 -179.9739996 + 62 TORSION 2 7 13 12 -1.8626725 -106.7232700 + 63 TORSION 3 1 6 7 0.0001770 0.0101441 + 64 TORSION 3 4 2 16 -3.1362162 -179.6919529 + 65 TORSION 3 4 2 7 -0.0032565 -0.1865813 + 66 TORSION 3 1 6 11 -3.1384161 -179.8179983 + 67 TORSION 4 2 7 13 -3.0700401 -175.9003412 + 68 TORSION 4 3 1 15 -3.1408624 -179.9581581 + 69 TORSION 4 2 7 6 0.0044902 0.2572718 + 70 TORSION 4 3 1 6 0.0009957 0.0570510 + 71 TORSION 5 12 13 7 -3.0347813 -173.8801576 + 72 TORSION 6 11 10 14 -3.1232278 -178.9477734 + 73 TORSION 6 7 13 12 1.3472418 77.1912664 + 74 TORSION 6 7 2 16 3.1377004 179.7769910 + 75 TORSION 6 1 3 17 -3.1405135 -179.9381698 + 76 TORSION 7 6 11 10 0.0066153 0.3790260 + 77 TORSION 7 6 11 8 3.1395835 179.8848852 + 78 TORSION 7 2 4 18 3.1409273 179.9618760 + 79 TORSION 7 6 1 15 -3.1411594 -179.9751756 + 80 TORSION 7 13 12 9 0.1208008 6.9213778 + 81 TORSION 8 11 10 14 0.0266303 1.5258061 + 82 TORSION 9 12 5 19 -2.1217133 -121.5652155 + 83 TORSION 9 12 5 21 2.0853909 119.4840955 + 84 TORSION 9 12 5 20 -0.0218477 -1.2517831 + 85 TORSION 11 6 1 15 0.0034327 0.1966820 + 86 TORSION 11 6 7 13 -0.0775531 -4.4434679 + 87 TORSION 13 12 5 19 1.0347290 59.2856033 + 88 TORSION 13 12 5 21 -1.0413522 -59.6650858 + 89 TORSION 13 12 5 20 3.1345945 179.5990357 + 90 TORSION 13 7 2 16 0.0631701 3.6193779 + 91 TORSION 15 1 3 17 0.0008137 0.0466211 + 92 TORSION 16 2 4 18 0.0079675 0.4565044 + 93 TORSION 17 3 4 18 -0.0021558 -0.1235180 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7863409 * 1.3928364 * 2.4151311 * 5.8750277 + 2 CARB 2.7863409 * 0.0000000 2.4215965 * 1.3967139 * 4.6038069 + 3 CARB 1.3928364 * 2.4215965 * 0.0000000 1.4007950 * 6.4820877 + 4 CARB 2.4151311 * 1.3967139 * 1.4007950 * 0.0000000 5.9423926 + 5 CARB 5.8750277 4.6038069 6.4820877 5.9423926 0.0000000 + 6 CARB 1.4100318 * 2.4405517 * 2.4451170 * 2.8219917 * 4.5124230 + 7 CARB 2.4160637 * 1.3956997 * 2.7974487 * 2.4208480 * 3.7095677 + 8 OXYG 2.7983725 * 4.8452015 4.1911373 5.0419702 5.6170905 + 9 OXYG 4.4810413 3.6180483 5.0412585 4.6789375 2.4459461 * + 10 OXYG 3.6808042 4.3072379 4.8616871 5.1129751 3.4428486 + 11 CARB 2.4473074 * 3.8374686 3.7522929 4.2968034 4.4826019 + 12 CARB 4.5440683 3.3823851 5.1154195 4.6400092 1.4974404 * + 13 OXYG 3.7306442 2.3843674 * 4.2031801 3.6767309 2.3734707 * + 14 HYDR 4.3761332 5.2765001 5.6485894 6.0221969 3.9971295 + 15 HYDR 1.0838246 * 3.8699235 2.1617175 * 3.4060807 6.6066797 + 16 HYDR 3.8696579 1.0835747 * 3.4129543 2.1679974 * 4.4689744 + 17 HYDR 2.1503888 * 3.4069656 1.0845268 * 2.1624239 * 7.5618357 + 18 HYDR 3.4016653 2.1517187 * 2.1628914 * 1.0851440 * 6.7250145 + 19 HYDR 5.9247577 4.9963220 6.6829897 6.2893536 1.0939903 * + 20 HYDR 6.5952745 5.4283208 7.2376965 6.7322062 1.0909016 * + 21 HYDR 6.3519231 4.6434980 6.7735104 6.0355400 1.0945518 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100318 * 2.4160637 * 2.7983725 * 4.4810413 3.6808042 + 2 CARB 2.4405517 * 1.3956997 * 4.8452015 3.6180483 4.3072379 + 3 CARB 2.4451170 * 2.7974487 * 4.1911373 5.0412585 4.8616871 + 4 CARB 2.8219917 * 2.4208480 * 5.0419702 4.6789375 5.1129751 + 5 CARB 4.5124230 3.7095677 5.6170905 2.4459461 * 3.4428486 + 6 CARB 0.0000000 1.4102136 * 2.4048382 * 3.3593223 2.4198697 * + 7 CARB 1.4102136 * 0.0000000 3.7065597 2.7960761 * 2.9131459 * + 8 OXYG 2.4048382 * 3.7065597 0.0000000 4.6195973 2.2728211 * + 9 OXYG 3.3593223 2.7960761 * 4.6195973 0.0000000 3.1300671 + 10 OXYG 2.4198697 * 2.9131459 * 2.2728211 * 3.1300671 0.0000000 + 11 CARB 1.4791301 * 2.5784893 * 1.2399421 * 3.5747705 1.3797899 * + 12 CARB 3.2496979 2.4457509 * 4.6452586 1.2250582 * 2.7851526 * + 13 OXYG 2.4730548 * 1.4093751 * 4.2859451 2.3118384 * 2.6932032 * + 14 HYDR 3.2507910 3.8858096 2.3221277 * 3.8199632 0.9821625 * + 15 HYDR 2.1382694 * 3.3879390 2.4105057 * 5.1798004 3.9495998 + 16 HYDR 3.4093551 2.1358910 * 5.7981372 3.7985021 4.9487756 + 17 HYDR 3.4234671 3.8819622 4.8181058 6.0370630 5.8040385 + 18 HYDR 3.9071111 3.4012549 6.1019001 5.4919578 6.1778001 + 19 HYDR 4.5196621 3.9318079 5.2906488 3.1383002 3.0282550 + 20 HYDR 5.2517562 4.5447850 6.1462731 2.6077556 * 4.0013714 + 21 HYDR 5.0482902 4.0131407 6.4333896 3.1438889 4.3092409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4473074 * 4.5440683 3.7306442 4.3761332 1.0838246 * + 2 CARB 3.8374686 3.3823851 2.3843674 * 5.2765001 3.8699235 + 3 CARB 3.7522929 5.1154195 4.2031801 5.6485894 2.1617175 * + 4 CARB 4.2968034 4.6400092 3.6767309 6.0221969 3.4060807 + 5 CARB 4.4826019 1.4974404 * 2.3734707 * 3.9971295 6.6066797 + 6 CARB 1.4791301 * 3.2496979 2.4730548 * 3.2507910 2.1382694 * + 7 CARB 2.5784893 * 2.4457509 * 1.4093751 * 3.8858096 3.3879390 + 8 OXYG 1.2399421 * 4.6452586 4.2859451 2.3221277 * 2.4105057 * + 9 OXYG 3.5747705 1.2250582 * 2.3118384 * 3.8199632 5.1798004 + 10 OXYG 1.3797899 * 2.7851526 * 2.6932032 * 0.9821625 * 3.9495998 + 11 CARB 0.0000000 3.4662888 3.0471934 1.9319412 * 2.5795065 * + 12 CARB 3.4662888 0.0000000 1.4064882 * 3.5616893 5.3148474 + 13 OXYG 3.0471934 1.4064882 * 0.0000000 3.6334939 4.6026420 + 14 HYDR 1.9319412 * 3.5616893 3.6334939 0.0000000 4.4416982 + 15 HYDR 2.5795065 * 5.3148474 4.6026420 4.4416982 0.0000000 + 16 HYDR 4.7097242 3.4479194 2.5584822 * 5.9307148 4.9530498 + 17 HYDR 4.5976730 6.1808758 5.2874009 6.5259783 2.4936145 * + 18 HYDR 5.3816820 5.4710906 4.5346324 7.0974827 4.3104546 + 19 HYDR 4.2334018 2.1259755 * 2.6178921 * 3.4363664 6.5552276 + 20 HYDR 5.0958425 2.1250500 * 3.3129234 4.3967965 7.2711505 + 21 HYDR 5.2453374 2.1425174 * 2.6404286 * 4.9373826 7.1845949 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696579 2.1503888 * 3.4016653 5.9247577 6.5952745 + 2 CARB 1.0835747 * 3.4069656 2.1517187 * 4.9963220 5.4283208 + 3 CARB 3.4129543 1.0845268 * 2.1628914 * 6.6829897 7.2376965 + 4 CARB 2.1679974 * 2.1624239 * 1.0851440 * 6.2893536 6.7322062 + 5 CARB 4.4689744 7.5618357 6.7250145 1.0939903 * 1.0909016 * + 6 CARB 3.4093551 3.4234671 3.9071111 4.5196621 5.2517562 + 7 CARB 2.1358910 * 3.8819622 3.4012549 3.9318079 4.5447850 + 8 OXYG 5.7981372 4.8181058 6.1019001 5.2906488 6.1462731 + 9 OXYG 3.7985021 6.0370630 5.4919578 3.1383002 2.6077556 * + 10 OXYG 4.9487756 5.8040385 6.1778001 3.0282550 4.0013714 + 11 CARB 4.7097242 4.5976730 5.3816820 4.2334018 5.0958425 + 12 CARB 3.4479194 6.1808758 5.4710906 2.1259755 * 2.1250500 * + 13 OXYG 2.5584822 * 5.2874009 4.5346324 2.6178921 * 3.3129234 + 14 HYDR 5.9307148 6.5259783 7.0974827 3.4363664 4.3967965 + 15 HYDR 4.9530498 2.4936145 * 4.3104546 6.5552276 7.2711505 + 16 HYDR 0.0000000 4.3164779 2.4982333 * 4.9939902 5.2859365 + 17 HYDR 4.3164779 0.0000000 2.4987393 * 7.7577153 8.3002209 + 18 HYDR 2.4982333 * 2.4987393 * 0.0000000 7.1472166 7.5033276 + 19 HYDR 4.9939902 7.7577153 7.1472166 0.0000000 1.7885097 * + 20 HYDR 5.2859365 8.3002209 7.5033276 1.7885097 * 0.0000000 + 21 HYDR 4.2689843 7.8513875 6.6924997 1.7727302 * 1.7856493 * + + 21 HYDR + + 1 CARB 6.3519231 + 2 CARB 4.6434980 + 3 CARB 6.7735104 + 4 CARB 6.0355400 + 5 CARB 1.0945518 * + 6 CARB 5.0482902 + 7 CARB 4.0131407 + 8 OXYG 6.4333896 + 9 OXYG 3.1438889 + 10 OXYG 4.3092409 + 11 CARB 5.2453374 + 12 CARB 2.1425174 * + 13 OXYG 2.6404286 * + 14 HYDR 4.9373826 + 15 HYDR 7.1845949 + 16 HYDR 4.2689843 + 17 HYDR 7.8513875 + 18 HYDR 6.6924997 + 19 HYDR 1.7727302 * + 20 HYDR 1.7856493 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.9 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.9 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445452307 -648.1445452307 0.003475134 0.001316534 0.000000000 1.000000000 25716139 596176 + 2 1 0 -648.1446480594 -0.0001028287 0.002031489 0.000620577 0.000000000 1.000000000 23926852 722711 + 3 2 0 -648.1446409444 0.0000071150 0.001241032 0.001453009 0.000000000 1.000000000 22607505 763877 + 4 3 0 -648.1446518783 -0.0000109339 0.000323852 0.000134737 0.000000000 1.000000000 22031801 780308 + 5 4 0 -648.1446520638 -0.0000001855 0.000093495 0.000050634 0.000000000 1.000000000 20006864 831115 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463422074 -0.0016901436 0.003793159 0.001162343 25716222 596195 + 7 6 0 -648.1463759356 -0.0000337282 0.001917142 0.000681218 23749033 729514 + 8 7 0 -648.1463714254 0.0000045102 0.001096707 0.001236596 22354170 771224 + 9 8 0 -648.1463790613 -0.0000076359 0.000278662 0.000118632 21662230 789688 + 10 9 0 -648.1463792533 -0.0000001920 0.000057110 0.000037714 19922638 834293 + 11 10 0 -648.1463792749 -0.0000000216 0.000032224 0.000023506 18793954 860448 + 12 11 0 -648.1463792777 -0.0000000028 0.000011736 0.000011486 17296664 894145 + 13 12 0 -648.1463792784 -0.0000000007 0.000003468 0.000003461 15792380 927326 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463792784 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3225430754 + TOTAL ELECTRON NUMBER = 93.9998925751 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.09 TOTAL CPU TIME = 1532.7 ( 25.5 MIN) + TOTAL WALL CLOCK TIME= 1534.0 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 1532.9 ( 25.5 MIN) + TOTAL WALL CLOCK TIME= 1534.2 SECONDS, CPU UTILIZATION IS 99.91% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.16 TOTAL CPU TIME = 1563.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1564.4 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1566.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 11 ENERGY= -648.1463793 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000168 0.0000409 -0.0000956 + 2 CARBON 6.0 -0.0002153 0.0000205 0.0005574 + 3 CARBON 6.0 -0.0000557 0.0002406 -0.0000607 + 4 CARBON 6.0 0.0002829 -0.0002113 -0.0000065 + 5 CARBON 6.0 0.0008214 0.0000977 -0.0018614 + 6 CARBON 6.0 -0.0000839 -0.0006873 -0.0007130 + 7 CARBON 6.0 -0.0004183 0.0008366 0.0000268 + 8 OXYGEN 8.0 -0.0001381 0.0000678 -0.0003202 + 9 OXYGEN 8.0 -0.0000478 -0.0001031 -0.0001147 + 10 OXYGEN 8.0 0.0003165 0.0000658 0.0000679 + 11 CARBON 6.0 -0.0002252 0.0001821 0.0009664 + 12 CARBON 6.0 0.0001077 0.0004486 0.0002713 + 13 OXYGEN 8.0 0.0002633 -0.0010039 -0.0002683 + 14 HYDROGEN 1.0 0.0000275 0.0000571 -0.0000054 + 15 HYDROGEN 1.0 -0.0000317 -0.0000741 -0.0000461 + 16 HYDROGEN 1.0 -0.0000088 0.0000142 0.0000369 + 17 HYDROGEN 1.0 0.0000034 -0.0000894 -0.0000109 + 18 HYDROGEN 1.0 -0.0000657 0.0000407 -0.0000045 + 19 HYDROGEN 1.0 -0.0002311 -0.0003093 0.0007671 + 20 HYDROGEN 1.0 -0.0000371 -0.0000651 0.0001262 + 21 HYDROGEN 1.0 -0.0002808 0.0004308 0.0006874 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0718630 -0.0000902 + 2 SYM.CRD. 0.4414397 -0.0000903 + 3 SYM.CRD. 0.3202831 -0.0002523 + 4 SYM.CRD. -0.0039970 -0.0000390 + 5 SYM.CRD. 2.2401097 -0.0002237 + 6 SYM.CRD. -1.3372610 -0.0002374 + 7 SYM.CRD. 2.8358308 -0.0007670 + 8 SYM.CRD. 1.1085204 0.0000876 + 9 SYM.CRD. 1.4582912 -0.0001562 + 10 SYM.CRD. 0.8668554 -0.0003374 + 11 SYM.CRD. 0.1722181 -0.0002121 + 12 SYM.CRD. -0.4244720 0.0002347 + 13 SYM.CRD. -2.8861226 0.0000815 + 14 SYM.CRD. 0.1671017 0.0000371 + 15 SYM.CRD. 1.4382934 -0.0000801 + 16 SYM.CRD. 1.5745606 -0.0000425 + 17 SYM.CRD. -0.4086760 0.0001090 + 18 SYM.CRD. -0.2015113 0.0001052 + 19 SYM.CRD. 0.6984674 0.0002127 + 20 SYM.CRD. -1.7087950 0.0000721 + 21 SYM.CRD. -0.9971885 0.0001148 + 22 SYM.CRD. -0.0881666 -0.0000036 + 23 SYM.CRD. -2.0890504 0.0001599 + 24 SYM.CRD. 0.1255074 0.0001691 + 25 SYM.CRD. -0.1514915 0.0006135 + 26 SYM.CRD. 0.5167237 -0.0000843 + 27 SYM.CRD. -0.1539375 0.0001013 + 28 SYM.CRD. 0.8259530 -0.0001710 + 29 SYM.CRD. -0.1586239 0.0004149 + 30 SYM.CRD. -1.2740403 -0.0002256 + 31 SYM.CRD. -0.0223584 0.0001827 + 32 SYM.CRD. -0.3794858 -0.0001586 + 33 SYM.CRD. 0.4942539 -0.0000883 + 34 SYM.CRD. 0.0299847 -0.0002478 + 35 SYM.CRD. -0.5967129 0.0000727 + 36 SYM.CRD. 0.4775933 -0.0001251 + 37 SYM.CRD. -0.1135195 -0.0000485 + 38 SYM.CRD. 0.1471697 -0.0002498 + 39 SYM.CRD. -0.2832834 0.0001832 + 40 SYM.CRD. 0.1356793 0.0001329 + 41 SYM.CRD. -0.3536527 -0.0002315 + 42 SYM.CRD. 0.5657751 0.0000622 + 43 SYM.CRD. -0.1990549 -0.0000821 + 44 SYM.CRD. 0.0803393 0.0000111 + 45 SYM.CRD. -0.0075291 0.0000594 + 46 SYM.CRD. 0.1608864 -0.0001939 + 47 SYM.CRD. 0.0880070 0.0000415 + 48 SYM.CRD. 1.2725851 0.0001713 + 49 SYM.CRD. 0.9153354 -0.0002497 + 50 SYM.CRD. 0.4135598 -0.0002315 + 51 SYM.CRD. 1.2571776 -0.0005440 + 52 SYM.CRD. -0.0309341 0.0002712 + 53 SYM.CRD. 0.2348316 -0.0009067 + 54 SYM.CRD. -0.2794334 0.0001876 + 55 SYM.CRD. -1.3198039 0.0000623 + 56 SYM.CRD. 0.4947085 -0.0003720 + 57 SYM.CRD. 0.6499324 0.0001886 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0018815 RMS GRADIENT = 0.0004156 + + NSERCH: 11 E= -648.1463792784 GRAD. MAX= 0.0018815 R.M.S.= 0.0004156 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000246441 + PREDICTED ENERGY CHANGE WAS -0.0000168636 RATIO= 1.461 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.035998 + RADIUS OF STEP TAKEN= 0.03600 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006017 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0983361438 -0.2027956196 0.3058201689 + CARBON 6.0 0.7894921165 2.0766943626 -0.6176922923 + CARBON 6.0 2.8340317684 0.9420143233 0.0116128223 + CARBON 6.0 2.1759853368 2.0880674155 -0.4537095863 + CARBON 6.0 -3.6463398264 0.9289019568 -0.1058669863 + CARBON 6.0 0.6973560923 -0.2396042784 0.1450177989 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429018 + OXYGEN 8.0 0.6503318161 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967293 1.2259949178 1.6187979801 + OXYGEN 8.0 -1.3254637557 -1.5548294315 0.3267576588 + CARBON 6.0 0.0443846083 -1.5202582816 0.4913649715 + CARBON 6.0 -2.2620953829 1.0567149565 0.4496087250 + OXYGEN 8.0 -1.3249125815 0.9763414167 -0.5970088136 + HYDROGEN 1.0 -1.6512716287 -2.4393936770 0.6025447468 + HYDROGEN 1.0 2.5803065438 -1.1043793970 0.6659546776 + HYDROGEN 1.0 0.2550902413 2.9476230392 -0.9784737973 + HYDROGEN 1.0 3.9107347485 0.9427277684 0.1417681758 + HYDROGEN 1.0 2.7370325026 2.9876865052 -0.6849556420 + HYDROGEN 1.0 -3.7408179740 -0.0316003181 -0.6210045471 + HYDROGEN 1.0 -4.3707612741 0.9872797772 0.7076187422 + HYDROGEN 1.0 -3.8439874266 1.7249105750 -0.8308093208 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0482796 1.0839030 + 2 STRETCH 1 6 2.6657580 1.4106585 + 3 STRETCH 1 3 2.6309953 1.3922628 + 4 STRETCH 2 7 2.6385980 1.3962861 + 5 STRETCH 2 4 2.6384413 1.3962031 + 6 STRETCH 2 16 2.0477737 1.0836353 + 7 STRETCH 3 4 2.6476320 1.4010666 + 8 STRETCH 3 17 2.0494862 1.0845415 + 9 STRETCH 4 18 2.0506472 1.0851558 + 10 STRETCH 5 20 2.0614073 1.0908499 + 11 STRETCH 5 12 2.8289281 1.4970044 + 12 STRETCH 5 21 2.0685688 1.0946395 + 13 STRETCH 5 19 2.0673788 1.0940098 + 14 STRETCH 6 11 2.7942414 1.4786490 + 15 STRETCH 6 7 2.6649301 1.4102204 + 16 STRETCH 7 13 2.6619122 1.4086234 + 17 STRETCH 8 11 2.3434873 1.2401202 + 18 STRETCH 9 12 2.3152718 1.2251891 + 19 STRETCH 10 14 1.8560373 0.9821727 + 20 STRETCH 10 11 2.6080788 1.3801360 + 21 STRETCH 12 13 2.6592009 1.4071886 + 22 BEND 1 3 17 2.0941400 119.9853828 + 23 BEND 1 3 4 2.0881705 119.6433563 + 24 BEND 1 6 11 2.0202452 115.7515234 + 25 BEND 1 6 7 2.0578625 117.9068385 + 26 BEND 2 7 13 2.0312861 116.3841207 + 27 BEND 2 4 3 2.0929559 119.9175390 + 28 BEND 2 7 6 2.1085414 120.8105236 + 29 BEND 2 4 18 2.0888026 119.6795727 + 30 BEND 3 1 6 2.1201771 121.4771995 + 31 BEND 3 1 15 2.1167106 121.2785853 + 32 BEND 3 4 18 2.1014212 120.4025658 + 33 BEND 4 3 17 2.1008739 120.3712063 + 34 BEND 4 2 16 2.1203225 121.4855286 + 35 BEND 4 2 7 2.0986582 120.2442574 + 36 BEND 5 12 13 1.9123746 109.5709955 + 37 BEND 5 12 9 2.2280585 127.6583471 + 38 BEND 6 11 8 2.1670357 124.1619972 + 39 BEND 6 7 13 2.1413440 122.6899719 + 40 BEND 6 1 15 2.0462943 117.2440293 + 41 BEND 6 11 10 2.0175795 115.5987892 + 42 BEND 7 13 12 2.1060347 120.6669000 + 43 BEND 7 6 11 2.2050776 126.3416379 + 44 BEND 7 2 16 2.0641905 118.2694009 + 45 BEND 8 11 10 2.0985255 120.2366562 + 46 BEND 9 12 13 2.1426114 122.7625887 + 47 BEND 11 10 14 1.8947518 108.5612809 + 48 BEND 12 5 19 1.9066074 109.2405586 + 49 BEND 12 5 21 1.9290204 110.5247253 + 50 BEND 12 5 20 1.9100537 109.4380169 + 51 BEND 19 5 21 1.8870526 108.1201480 + 52 BEND 19 5 20 1.9185428 109.9244072 + 53 BEND 20 5 21 1.9124563 109.5756731 + 54 TORSION 1 6 7 13 3.0724904 176.0407339 + 55 TORSION 1 3 4 18 3.1395391 179.8823413 + 56 TORSION 1 6 7 2 0.0015466 0.0886148 + 57 TORSION 1 3 4 2 0.0015636 0.0895852 + 58 TORSION 1 6 11 10 -3.1363657 -179.7005165 + 59 TORSION 1 6 11 8 -0.0049391 -0.2829904 + 60 TORSION 2 7 6 11 -3.1401370 -179.9165962 + 61 TORSION 2 4 3 17 -3.1415122 -179.9953913 + 62 TORSION 2 7 13 12 -1.8784205 -107.6255661 + 63 TORSION 3 1 6 7 -0.0027594 -0.1581028 + 64 TORSION 3 4 2 16 -3.1385248 -179.8242251 + 65 TORSION 3 4 2 7 -0.0027573 -0.1579821 + 66 TORSION 3 1 6 11 3.1389146 179.8465575 + 67 TORSION 4 2 7 13 -3.0740527 -176.1302449 + 68 TORSION 4 3 1 15 3.1400119 179.9094282 + 69 TORSION 4 2 7 6 0.0011744 0.0672858 + 70 TORSION 4 3 1 6 0.0012326 0.0706243 + 71 TORSION 5 12 13 7 -3.0224743 -173.1750201 + 72 TORSION 6 11 10 14 -3.1209214 -178.8156264 + 73 TORSION 6 7 13 12 1.3309009 76.2550064 + 74 TORSION 6 7 2 16 3.1371268 179.7441239 + 75 TORSION 6 1 3 17 -3.1388827 -179.8447314 + 76 TORSION 7 6 11 10 0.0053162 0.3045964 + 77 TORSION 7 6 11 8 3.1367428 179.7221224 + 78 TORSION 7 2 4 18 -3.1407592 -179.9522451 + 79 TORSION 7 6 1 15 3.1415377 179.9968540 + 80 TORSION 7 13 12 9 0.1358935 7.7861256 + 81 TORSION 8 11 10 14 0.0304078 1.7422389 + 82 TORSION 9 12 5 19 -2.1231985 -121.6503120 + 83 TORSION 9 12 5 21 2.0857895 119.5069366 + 84 TORSION 9 12 5 20 -0.0219413 -1.2571435 + 85 TORSION 11 6 1 15 0.0000264 0.0015143 + 86 TORSION 11 6 7 13 -0.0691932 -3.9644772 + 87 TORSION 13 12 5 19 1.0362131 59.3706358 + 88 TORSION 13 12 5 21 -1.0379842 -59.4721156 + 89 TORSION 13 12 5 20 3.1374703 179.7638043 + 90 TORSION 13 7 2 16 0.0618997 3.5465932 + 91 TORSION 15 1 3 17 -0.0001035 -0.0059274 + 92 TORSION 16 2 4 18 0.0066586 0.3815119 + 93 TORSION 17 3 4 18 -0.0035367 -0.2026352 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860407 * 1.3922628 * 2.4147398 * 5.8695424 + 2 CARB 2.7860407 * 0.0000000 2.4215008 * 1.3962031 * 4.6104227 + 3 CARB 1.3922628 * 2.4215008 * 0.0000000 1.4010666 * 6.4814496 + 4 CARB 2.4147398 * 1.3962031 * 1.4010666 * 0.0000000 5.9467747 + 5 CARB 5.8695424 4.6104227 6.4814496 5.9467747 0.0000000 + 6 CARB 1.4106585 * 2.4403801 * 2.4452817 * 2.8218566 * 4.5051131 + 7 CARB 2.4167832 * 1.3962861 * 2.7982949 * 2.4213372 * 3.7085188 + 8 OXYG 2.7986066 * 4.8451064 4.1907893 5.0416960 5.6023491 + 9 OXYG 4.4780010 3.6278783 5.0428384 4.6859757 2.4460621 * + 10 OXYG 3.6811465 4.3073181 4.8615788 5.1127265 3.4267406 + 11 CARB 2.4472130 * 3.8370902 3.7516769 4.2961497 4.4695099 + 12 CARB 4.5409696 3.3899374 5.1162006 4.6450223 1.4970044 * + 13 OXYG 3.7315005 2.3836761 * 4.2033816 3.6759700 2.3732879 * + 14 HYDR 4.3760684 5.2764910 5.6481030 6.0217500 3.9783866 + 15 HYDR 1.0839030 * 3.8696248 2.1633925 * 3.4071748 6.5955338 + 16 HYDR 3.8693803 1.0836353 * 3.4137483 2.1688825 * 4.4785973 + 17 HYDR 2.1503315 * 3.4065842 1.0845415 * 2.1623488 * 7.5611435 + 18 HYDR 3.4012859 2.1511264 * 2.1631900 * 1.0851558 * 6.7321155 + 19 HYDR 5.9147301 4.9968617 6.6765844 6.2872522 1.0940098 * + 20 HYDR 6.5899122 5.4379673 7.2384747 6.7394590 1.0908499 * + 21 HYDR 6.3497391 4.6516990 6.7763222 6.0426947 1.0946395 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4106585 * 2.4167832 * 2.7986066 * 4.4780010 3.6811465 + 2 CARB 2.4403801 * 1.3962861 * 4.8451064 3.6278783 4.3073181 + 3 CARB 2.4452817 * 2.7982949 * 4.1907893 5.0428384 4.8615788 + 4 CARB 2.8218566 * 2.4213372 * 5.0416960 4.6859757 5.1127265 + 5 CARB 4.5051131 3.7085188 5.6023491 2.4460621 * 3.4267406 + 6 CARB 0.0000000 1.4102204 * 2.4049274 * 3.3558801 2.4196377 * + 7 CARB 1.4102204 * 0.0000000 3.7066054 2.7986787 * 2.9126917 * + 8 OXYG 2.4049274 * 3.7066054 0.0000000 4.6131941 2.2729799 * + 9 OXYG 3.3558801 2.7986787 * 4.6131941 0.0000000 3.1267898 + 10 OXYG 2.4196377 * 2.9126917 * 2.2729799 * 3.1267898 0.0000000 + 11 CARB 1.4786490 * 2.5780851 * 1.2401202 * 3.5693794 1.3801360 * + 12 CARB 3.2452384 2.4467172 * 4.6370474 1.2251891 * 2.7771452 * + 13 OXYG 2.4736002 * 1.4086234 * 4.2873334 2.3124151 * 2.6944704 * + 14 HYDR 3.2503010 3.8852878 2.3217140 * 3.8144084 0.9821727 * + 15 HYDR 2.1365190 * 3.3871045 2.4067973 * 5.1718660 3.9462642 + 16 HYDR 3.4082621 2.1347387 * 5.7970786 3.8100949 4.9471061 + 17 HYDR 3.4239921 3.8828261 4.8183187 6.0384186 5.8042905 + 18 HYDR 3.9069863 3.4016266 6.1016642 5.5010114 6.1775311 + 19 HYDR 4.5085968 3.9268666 5.2719833 3.1385649 3.0087233 + 20 HYDR 5.2447667 4.5453418 6.1298777 2.6093094 * 3.9851238 + 21 HYDR 5.0433479 4.0131228 6.4212057 3.1439753 4.2941376 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4472130 * 4.5409696 3.7315005 4.3760684 1.0839030 * + 2 CARB 3.8370902 3.3899374 2.3836761 * 5.2764910 3.8696248 + 3 CARB 3.7516769 5.1162006 4.2033816 5.6481030 2.1633925 * + 4 CARB 4.2961497 4.6450223 3.6759700 6.0217500 3.4071748 + 5 CARB 4.4695099 1.4970044 * 2.3732879 * 3.9783866 6.5955338 + 6 CARB 1.4786490 * 3.2452384 2.4736002 * 3.2503010 2.1365190 * + 7 CARB 2.5780851 * 2.4467172 * 1.4086234 * 3.8852878 3.3871045 + 8 OXYG 1.2401202 * 4.6370474 4.2873334 2.3217140 * 2.4067973 * + 9 OXYG 3.5693794 1.2251891 * 2.3124151 * 3.8144084 5.1718660 + 10 OXYG 1.3801360 * 2.7771452 * 2.6944704 * 0.9821727 * 3.9462642 + 11 CARB 0.0000000 3.4586680 3.0483672 1.9319474 * 2.5757207 * + 12 CARB 3.4586680 0.0000000 1.4071886 * 3.5523613 5.3071641 + 13 OXYG 3.0483672 1.4071886 * 0.0000000 3.6349257 4.6016532 + 14 HYDR 1.9319474 * 3.5523613 3.6349257 0.0000000 4.4376275 + 15 HYDR 2.5757207 * 5.3071641 4.6016532 4.4376275 0.0000000 + 16 HYDR 4.7081617 3.4570474 2.5549708 * 5.9290627 4.9527265 + 17 HYDR 4.5975191 6.1815525 5.2876199 6.5258697 2.4970900 * + 18 HYDR 5.3810454 5.4778798 4.5335021 7.0970465 4.3121369 + 19 HYDR 4.2167792 2.1253855 * 2.6178467 * 3.4147834 6.5393986 + 20 HYDR 5.0821281 2.1255263 * 3.3135128 4.3759291 7.2590714 + 21 HYDR 5.2343770 2.1420407 * 2.6383246 * 4.9197496 7.1775161 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693803 2.1503315 * 3.4012859 5.9147301 6.5899122 + 2 CARB 1.0836353 * 3.4065842 2.1511264 * 4.9968617 5.4379673 + 3 CARB 3.4137483 1.0845415 * 2.1631900 * 6.6765844 7.2384747 + 4 CARB 2.1688825 * 2.1623488 * 1.0851558 * 6.2872522 6.7394590 + 5 CARB 4.4785973 7.5611435 6.7321155 1.0940098 * 1.0908499 * + 6 CARB 3.4082621 3.4239921 3.9069863 4.5085968 5.2447667 + 7 CARB 2.1347387 * 3.8828261 3.4016266 3.9268666 4.5453418 + 8 OXYG 5.7970786 4.8183187 6.1016642 5.2719833 6.1298777 + 9 OXYG 3.8100949 6.0384186 5.5010114 3.1385649 2.6093094 * + 10 OXYG 4.9471061 5.8042905 6.1775311 3.0087233 3.9851238 + 11 CARB 4.7081617 4.5975191 5.3810454 4.2167792 5.0821281 + 12 CARB 3.4570474 6.1815525 5.4778798 2.1253855 * 2.1255263 * + 13 OXYG 2.5549708 * 5.2876199 4.5335021 2.6178467 * 3.3135128 + 14 HYDR 5.9290627 6.5258697 7.0970465 3.4147834 4.3759291 + 15 HYDR 4.9527265 2.4970900 * 4.3121369 6.5393986 7.2590714 + 16 HYDR 0.0000000 4.3172079 2.4995590 * 4.9970830 5.2994675 + 17 HYDR 4.3172079 0.0000000 2.4985807 * 7.7509610 8.3009245 + 18 HYDR 2.4995590 * 2.4985807 * 0.0000000 7.1472183 7.5140949 + 19 HYDR 4.9970830 7.7509610 7.1472183 0.0000000 1.7889061 * + 20 HYDR 5.2994675 8.3009245 7.5140949 1.7889061 * 0.0000000 + 21 HYDR 4.2801014 7.8545167 6.7026636 1.7720024 * 1.7855954 * + + 21 HYDR + + 1 CARB 6.3497391 + 2 CARB 4.6516990 + 3 CARB 6.7763222 + 4 CARB 6.0426947 + 5 CARB 1.0946395 * + 6 CARB 5.0433479 + 7 CARB 4.0131228 + 8 OXYG 6.4212057 + 9 OXYG 3.1439753 + 10 OXYG 4.2941376 + 11 CARB 5.2343770 + 12 CARB 2.1420407 * + 13 OXYG 2.6383246 * + 14 HYDR 4.9197496 + 15 HYDR 7.1775161 + 16 HYDR 4.2801014 + 17 HYDR 7.8545167 + 18 HYDR 6.7026636 + 19 HYDR 1.7720024 * + 20 HYDR 1.7855954 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1566.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1566.1 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445816548 -648.1445816548 0.003455009 0.001637785 0.000000000 1.000000000 25729169 595776 + 2 1 0 -648.1447179732 -0.0001363184 0.002294057 0.000650683 0.000000000 1.000000000 23993835 720599 + 3 2 0 -648.1447091668 0.0000088064 0.001358459 0.001581771 0.000000000 1.000000000 22719352 760469 + 4 3 0 -648.1447227169 -0.0000135501 0.000371211 0.000159712 0.000000000 1.000000000 22180774 776342 + 5 4 0 -648.1447229469 -0.0000002300 0.000099596 0.000052510 0.000000000 1.000000000 20137755 827705 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463676880 -0.0016447411 0.003813654 0.001174442 25729116 595800 + 7 6 0 -648.1464007949 -0.0000331069 0.001939759 0.000683068 23752972 729504 + 8 7 0 -648.1463963274 0.0000044675 0.001102913 0.001221638 22369011 770729 + 9 8 0 -648.1464040326 -0.0000077052 0.000284425 0.000120687 21678007 789168 + 10 9 0 -648.1464042352 -0.0000002026 0.000056337 0.000036755 19954595 833535 + 11 10 0 -648.1464042560 -0.0000000208 0.000032787 0.000023920 18805704 860055 + 12 11 0 -648.1464042589 -0.0000000029 0.000011783 0.000011453 17342592 893099 + 13 12 0 -648.1464042597 -0.0000000008 0.000003475 0.000003441 15808943 926978 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464042597 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3223661793 + TOTAL ELECTRON NUMBER = 93.9999407687 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.89 TOTAL CPU TIME = 1665.9 ( 27.8 MIN) + TOTAL WALL CLOCK TIME= 1667.4 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1666.1 ( 27.8 MIN) + TOTAL WALL CLOCK TIME= 1667.6 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.18 TOTAL CPU TIME = 1696.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1697.7 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1699.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.7 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 12 ENERGY= -648.1464043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0008305 0.0006172 0.0000399 + 2 CARBON 6.0 0.0005440 0.0002151 0.0003108 + 3 CARBON 6.0 -0.0002778 0.0000021 0.0000034 + 4 CARBON 6.0 0.0000992 -0.0002431 0.0000012 + 5 CARBON 6.0 0.0009719 0.0000780 -0.0015718 + 6 CARBON 6.0 -0.0003079 -0.0009160 -0.0006282 + 7 CARBON 6.0 -0.0010030 0.0005263 -0.0000287 + 8 OXYGEN 8.0 -0.0000169 -0.0001628 -0.0003125 + 9 OXYGEN 8.0 0.0000440 0.0001193 0.0002052 + 10 OXYGEN 8.0 0.0002015 0.0000893 -0.0000763 + 11 CARBON 6.0 -0.0001620 0.0004805 0.0008178 + 12 CARBON 6.0 -0.0002565 0.0000637 0.0000643 + 13 OXYGEN 8.0 0.0006103 -0.0006435 -0.0002651 + 14 HYDROGEN 1.0 0.0000439 0.0000713 0.0000846 + 15 HYDROGEN 1.0 -0.0003927 -0.0002996 -0.0000236 + 16 HYDROGEN 1.0 -0.0002480 -0.0000854 0.0000632 + 17 HYDROGEN 1.0 0.0000216 -0.0000600 -0.0000818 + 18 HYDROGEN 1.0 -0.0001067 0.0000802 0.0000253 + 19 HYDROGEN 1.0 -0.0002174 -0.0002839 0.0006681 + 20 HYDROGEN 1.0 -0.0000761 -0.0000419 0.0000809 + 21 HYDROGEN 1.0 -0.0003019 0.0003933 0.0006233 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8944818 -0.0002319 + 2 SYM.CRD. 0.9068454 -0.0000464 + 3 SYM.CRD. -0.0643389 -0.0001755 + 4 SYM.CRD. -0.7870319 0.0001467 + 5 SYM.CRD. 1.6701364 -0.0001959 + 6 SYM.CRD. -2.5583152 0.0000013 + 7 SYM.CRD. 1.1752006 -0.0006808 + 8 SYM.CRD. 1.1713714 0.0000610 + 9 SYM.CRD. 1.5256476 -0.0001823 + 10 SYM.CRD. 0.8612300 -0.0003040 + 11 SYM.CRD. 0.1261032 -0.0001255 + 12 SYM.CRD. -0.3462752 0.0001615 + 13 SYM.CRD. -2.7890675 -0.0002014 + 14 SYM.CRD. 0.1966239 -0.0001260 + 15 SYM.CRD. 1.5087133 -0.0002188 + 16 SYM.CRD. 1.7454006 0.0000495 + 17 SYM.CRD. 0.9503320 0.0000215 + 18 SYM.CRD. -0.9754984 0.0000945 + 19 SYM.CRD. 0.4810689 0.0000535 + 20 SYM.CRD. -1.8307803 -0.0000465 + 21 SYM.CRD. -0.9566467 0.0000869 + 22 SYM.CRD. 0.3689631 0.0001100 + 23 SYM.CRD. -2.2127051 0.0001106 + 24 SYM.CRD. 0.1520019 0.0001576 + 25 SYM.CRD. -0.1404163 0.0005896 + 26 SYM.CRD. 0.5238359 -0.0000413 + 27 SYM.CRD. -0.0823709 0.0002326 + 28 SYM.CRD. 0.9038094 -0.0000218 + 29 SYM.CRD. 0.2598568 0.0001562 + 30 SYM.CRD. -1.9983181 -0.0001520 + 31 SYM.CRD. 0.8272070 0.0003376 + 32 SYM.CRD. 0.0167419 -0.0000639 + 33 SYM.CRD. 0.3380056 -0.0001357 + 34 SYM.CRD. 0.1328728 -0.0003443 + 35 SYM.CRD. -0.6829969 0.0001231 + 36 SYM.CRD. 0.4857447 -0.0000431 + 37 SYM.CRD. -0.0738203 0.0000052 + 38 SYM.CRD. 0.2808296 -0.0003964 + 39 SYM.CRD. -1.3500710 0.0002315 + 40 SYM.CRD. -0.3071690 0.0001806 + 41 SYM.CRD. -0.5533403 -0.0001382 + 42 SYM.CRD. 1.2372396 0.0000404 + 43 SYM.CRD. -0.1439122 0.0002732 + 44 SYM.CRD. 0.1300361 0.0003383 + 45 SYM.CRD. -0.0268553 -0.0004843 + 46 SYM.CRD. 0.2453063 -0.0005557 + 47 SYM.CRD. 0.1022058 0.0001398 + 48 SYM.CRD. 0.9860348 0.0001904 + 49 SYM.CRD. 0.6980448 0.0000402 + 50 SYM.CRD. -0.5784266 -0.0001499 + 51 SYM.CRD. -1.1211710 -0.0005199 + 52 SYM.CRD. -0.1359472 0.0002881 + 53 SYM.CRD. 0.7387956 -0.0007722 + 54 SYM.CRD. -0.2297114 0.0000346 + 55 SYM.CRD. -0.4124917 0.0000536 + 56 SYM.CRD. 0.7175519 -0.0003199 + 57 SYM.CRD. 0.3135496 0.0002180 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015941 RMS GRADIENT = 0.0004261 + + NSERCH: 12 E= -648.1464042597 GRAD. MAX= 0.0015941 R.M.S.= 0.0004261 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000249813 + PREDICTED ENERGY CHANGE WAS -0.0000172767 RATIO= 1.446 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.036469 + RADIUS OF STEP TAKEN= 0.03647 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005588 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0969401145 -0.2011744990 0.3118845176 + CARBON 6.0 0.7933784540 2.0759683032 -0.6248871971 + CARBON 6.0 2.8347825047 0.9408704946 0.0138874240 + CARBON 6.0 2.1792895879 2.0856506991 -0.4590043994 + CARBON 6.0 -3.6450173577 0.9181352890 -0.1022318764 + CARBON 6.0 0.6960128074 -0.2367661339 0.1476663843 + CARBON 6.0 0.0566281341 0.9281948865 -0.3238101784 + OXYGEN 8.0 0.6463954961 -2.5216828328 0.8967493492 + OXYGEN 8.0 -1.9367181085 1.2239055305 1.6215869373 + OXYGEN 8.0 -1.3274819685 -1.5532838003 0.3191075468 + CARBON 6.0 0.0419991988 -1.5178021021 0.4904019771 + CARBON 6.0 -2.2615372703 1.0539525084 0.4528465667 + OXYGEN 8.0 -1.3244456676 0.9837547152 -0.5952854271 + HYDROGEN 1.0 -1.6539948608 -2.4376937877 0.5948907914 + HYDROGEN 1.0 2.5758660535 -1.1029156613 0.6756432908 + HYDROGEN 1.0 0.2599505120 2.9460243731 -0.9892154910 + HYDROGEN 1.0 3.9113308091 0.9411272334 0.1453151444 + HYDROGEN 1.0 2.7426101739 2.9829976586 -0.6935507634 + HYDROGEN 1.0 -3.7316500496 -0.0410263401 -0.6214133579 + HYDROGEN 1.0 -4.3713074963 0.9710262470 0.7096442611 + HYDROGEN 1.0 -3.8455792885 1.7126285794 -0.8283299209 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0482639 1.0838947 + 2 STRETCH 1 6 2.6663436 1.4109683 + 3 STRETCH 1 3 2.6303740 1.3919341 + 4 STRETCH 2 7 2.6394218 1.3967220 + 5 STRETCH 2 4 2.6377492 1.3958369 + 6 STRETCH 2 16 2.0477848 1.0836411 + 7 STRETCH 3 4 2.6481928 1.4013634 + 8 STRETCH 3 17 2.0494856 1.0845412 + 9 STRETCH 4 18 2.0506563 1.0851607 + 10 STRETCH 5 20 2.0609606 1.0906134 + 11 STRETCH 5 12 2.8286462 1.4968552 + 12 STRETCH 5 21 2.0689376 1.0948347 + 13 STRETCH 5 19 2.0675413 1.0940958 + 14 STRETCH 6 11 2.7941467 1.4785989 + 15 STRETCH 6 7 2.6646055 1.4100486 + 16 STRETCH 7 13 2.6618657 1.4085988 + 17 STRETCH 8 11 2.3437094 1.2402377 + 18 STRETCH 9 12 2.3146988 1.2248859 + 19 STRETCH 10 14 1.8562151 0.9822668 + 20 STRETCH 10 11 2.6089715 1.3806083 + 21 STRETCH 12 13 2.6601873 1.4077106 + 22 BEND 1 3 17 2.0948895 120.0283242 + 23 BEND 1 3 4 2.0881066 119.6396929 + 24 BEND 1 6 11 2.0197781 115.7247611 + 25 BEND 1 6 7 2.0581592 117.9238338 + 26 BEND 2 7 13 2.0299846 116.3095513 + 27 BEND 2 4 3 2.0930839 119.9248747 + 28 BEND 2 7 6 2.1080944 120.7849120 + 29 BEND 2 4 18 2.0891733 119.7008145 + 30 BEND 3 1 6 2.1200975 121.4726388 + 31 BEND 3 1 15 2.1179011 121.3467928 + 32 BEND 3 4 18 2.1009188 120.3737789 + 33 BEND 4 3 17 2.1001856 120.3317734 + 34 BEND 4 2 16 2.1213282 121.5431556 + 35 BEND 4 2 7 2.0988086 120.2528731 + 36 BEND 5 12 13 1.9120120 109.5502168 + 37 BEND 5 12 9 2.2287753 127.6994180 + 38 BEND 6 11 8 2.1671961 124.1711894 + 39 BEND 6 7 13 2.1431564 122.7938141 + 40 BEND 6 1 15 2.0451753 117.1799156 + 41 BEND 6 11 10 2.0177955 115.6111679 + 42 BEND 7 13 12 2.1073138 120.7401890 + 43 BEND 7 6 11 2.2052417 126.3510427 + 44 BEND 7 2 16 2.0630451 118.2037757 + 45 BEND 8 11 10 2.0981444 120.2148188 + 46 BEND 9 12 13 2.1422159 122.7399289 + 47 BEND 11 10 14 1.8944510 108.5440440 + 48 BEND 12 5 19 1.9057223 109.1898427 + 49 BEND 12 5 21 1.9277329 110.4509588 + 50 BEND 12 5 20 1.9124570 109.5757119 + 51 BEND 19 5 21 1.8827955 107.8762373 + 52 BEND 19 5 20 1.9209424 110.0618902 + 53 BEND 20 5 21 1.9140109 109.6647494 + 54 TORSION 1 6 7 13 3.0786246 176.3921939 + 55 TORSION 1 3 4 18 3.1399342 179.9049754 + 56 TORSION 1 6 7 2 0.0066047 0.3784195 + 57 TORSION 1 3 4 2 0.0029856 0.1710595 + 58 TORSION 1 6 11 10 -3.1332721 -179.5232663 + 59 TORSION 1 6 11 8 -0.0023644 -0.1354720 + 60 TORSION 2 7 6 11 -3.1309861 -179.3922916 + 61 TORSION 2 4 3 17 -3.1415121 -179.9953826 + 62 TORSION 2 7 13 12 -1.8931859 -108.4715647 + 63 TORSION 3 1 6 7 -0.0058671 -0.3361615 + 64 TORSION 3 4 2 16 -3.1409634 -179.9639453 + 65 TORSION 3 4 2 7 -0.0022299 -0.1277660 + 66 TORSION 3 1 6 11 3.1321479 179.4588529 + 67 TORSION 4 2 7 13 -3.0790292 -176.4153798 + 68 TORSION 4 3 1 15 3.1374635 179.7634197 + 69 TORSION 4 2 7 6 -0.0026732 -0.1531618 + 70 TORSION 4 3 1 6 0.0011463 0.0656767 + 71 TORSION 5 12 13 7 -3.0109511 -172.5147902 + 72 TORSION 6 11 10 14 -3.1189305 -178.7015553 + 73 TORSION 6 7 13 12 1.3150787 75.3484618 + 74 TORSION 6 7 2 16 3.1361544 179.6884132 + 75 TORSION 6 1 3 17 -3.1375503 -179.7683931 + 76 TORSION 7 6 11 10 0.0043957 0.2518526 + 77 TORSION 7 6 11 8 3.1353033 179.6396469 + 78 TORSION 7 2 4 18 -3.1392100 -179.8634829 + 79 TORSION 7 6 1 15 3.1407901 179.9540190 + 80 TORSION 7 13 12 9 0.1497107 8.5777905 + 81 TORSION 8 11 10 14 0.0328923 1.8845916 + 82 TORSION 9 12 5 19 -2.1268088 -121.8571665 + 83 TORSION 9 12 5 21 2.0887149 119.6745510 + 84 TORSION 9 12 5 20 -0.0216832 -1.2423572 + 85 TORSION 11 6 1 15 -0.0043802 -0.2509666 + 86 TORSION 11 6 7 13 -0.0589662 -3.3785172 + 87 TORSION 13 12 5 19 1.0350559 59.3043344 + 88 TORSION 13 12 5 21 -1.0326057 -59.1639481 + 89 TORSION 13 12 5 20 3.1401814 179.9191437 + 90 TORSION 13 7 2 16 0.0597984 3.4261951 + 91 TORSION 15 1 3 17 -0.0012331 -0.0706501 + 92 TORSION 16 2 4 18 0.0052419 0.3003378 + 93 TORSION 17 3 4 18 -0.0045635 -0.2614666 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860714 * 1.3919341 * 2.4146678 * 5.8646758 + 2 CARB 2.7860714 * 0.0000000 2.4215306 * 1.3958369 * 4.6166117 + 3 CARB 1.3919341 * 2.4215306 * 0.0000000 1.4013634 * 6.4808801 + 4 CARB 2.4146678 * 1.3958369 * 1.4013634 * 0.0000000 5.9508764 + 5 CARB 5.8646758 4.6166117 6.4808801 5.9508764 0.0000000 + 6 CARB 1.4109683 * 2.4402991 * 2.4452118 * 2.8216625 * 4.4989765 + 7 CARB 2.4171173 * 1.3967220 * 2.7986322 * 2.4215022 * 3.7082850 + 8 OXYG 2.7983755 * 4.8451396 4.1901979 5.0413644 5.5898601 + 9 OXYG 4.4739884 3.6367684 5.0430174 4.6917997 2.4460853 * + 10 OXYG 3.6817005 4.3082068 4.8619349 5.1131936 3.4141484 + 11 CARB 2.4470715 * 3.8371378 3.7512365 4.2958416 4.4585981 + 12 CARB 4.5377901 3.3968421 5.1164390 4.6493888 1.4968552 * + 13 OXYG 3.7326794 2.3830623 * 4.2038208 3.6754466 2.3732806 * + 14 HYDR 4.3762569 5.2773706 5.6481310 6.0220769 3.9638037 + 15 HYDR 1.0838947 * 3.8696182 2.1637977 * 3.4075877 6.5870424 + 16 HYDR 3.8693995 1.0836411 * 3.4141789 2.1691540 * 4.4886354 + 17 HYDR 2.1504912 * 3.4062740 1.0845412 * 2.1621986 * 7.5604369 + 18 HYDR 3.4009914 2.1510279 * 2.1631569 * 1.0851607 * 6.7390726 + 19 HYDR 5.9050111 4.9957543 6.6697650 6.2839748 1.0940958 * + 20 HYDR 6.5856279 5.4475547 7.2396630 6.7467362 1.0906134 * + 21 HYDR 6.3463586 4.6576103 6.7773280 6.0476931 1.0948347 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4109683 * 2.4171173 * 2.7983755 * 4.4739884 3.6817005 + 2 CARB 2.4402991 * 1.3967220 * 4.8451396 3.6367684 4.3082068 + 3 CARB 2.4452118 * 2.7986322 * 4.1901979 5.0430174 4.8619349 + 4 CARB 2.8216625 * 2.4215022 * 5.0413644 4.6917997 5.1131936 + 5 CARB 4.4989765 3.7082850 5.5898601 2.4460853 * 3.4141484 + 6 CARB 0.0000000 1.4100486 * 2.4050845 * 3.3522046 2.4201533 * + 7 CARB 1.4100486 * 0.0000000 3.7066491 2.8009720 * 2.9132182 * + 8 OXYG 2.4050845 * 3.7066491 0.0000000 4.6073092 2.2732486 * + 9 OXYG 3.3522046 2.8009720 * 4.6073092 0.0000000 3.1273634 + 10 OXYG 2.4201533 * 2.9132182 * 2.2732486 * 3.1273634 0.0000000 + 11 CARB 1.4785989 * 2.5779947 * 1.2402377 * 3.5653699 1.3806083 * + 12 CARB 3.2413257 2.4480403 * 4.6301502 1.2248859 * 2.7727291 * + 13 OXYG 2.4746517 * 1.4085988 * 4.2893444 2.3123739 * 2.6967922 * + 14 HYDR 3.2506351 3.8858010 2.3216306 * 3.8133118 0.9822668 * + 15 HYDR 2.1360765 * 3.3868683 2.4051289 * 5.1645253 3.9453865 + 16 HYDR 3.4077568 2.1344180 * 5.7967254 3.8219544 4.9472644 + 17 HYDR 3.4242821 3.8831660 4.8182476 6.0381303 5.8049504 + 18 HYDR 3.9068000 3.4019733 6.1012030 5.5091180 6.1781046 + 19 HYDR 4.4982214 3.9216080 5.2560211 3.1389303 2.9919102 * + 20 HYDR 5.2394958 4.5471394 6.1164833 2.6120515 * 3.9736047 + 21 HYDR 5.0377343 4.0121190 6.4096122 3.1439933 4.2806087 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4470715 * 4.5377901 3.7326794 4.3762569 1.0838947 * + 2 CARB 3.8371378 3.3968421 2.3830623 * 5.2773706 3.8696182 + 3 CARB 3.7512365 5.1164390 4.2038208 5.6481310 2.1637977 * + 4 CARB 4.2958416 4.6493888 3.6754466 6.0220769 3.4075877 + 5 CARB 4.4585981 1.4968552 * 2.3732806 * 3.9638037 6.5870424 + 6 CARB 1.4785989 * 3.2413257 2.4746517 * 3.2506351 2.1360765 * + 7 CARB 2.5779947 * 2.4480403 * 1.4085988 * 3.8858010 3.3868683 + 8 OXYG 1.2402377 * 4.6301502 4.2893444 2.3216306 * 2.4051289 * + 9 OXYG 3.5653699 1.2248859 * 2.3123739 * 3.8133118 5.1645253 + 10 OXYG 1.3806083 * 2.7727291 * 2.6967922 * 0.9822668 * 3.9453865 + 11 CARB 0.0000000 3.4527688 3.0501927 1.9322304 * 2.5742817 * + 12 CARB 3.4527688 0.0000000 1.4077106 * 3.5469534 5.3011498 + 13 OXYG 3.0501927 1.4077106 * 0.0000000 3.6375035 4.6023781 + 14 HYDR 1.9322304 * 3.5469534 3.6375035 0.0000000 4.4362007 + 15 HYDR 2.5742817 * 5.3011498 4.6023781 4.4362007 0.0000000 + 16 HYDR 4.7077083 3.4666092 2.5526446 * 5.9293339 4.9526897 + 17 HYDR 4.5975151 6.1815536 5.2880679 6.5262087 2.4985647 * + 18 HYDR 5.3807288 5.4842441 4.5329429 7.0974723 4.3124452 + 19 HYDR 4.2020743 2.1246752 * 2.6163891 * 3.3970666 6.5264634 + 20 HYDR 5.0714505 2.1269584 * 3.3145694 4.3607716 7.2502146 + 21 HYDR 5.2237920 2.1411344 * 2.6347071 * 4.9044648 7.1710658 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693995 2.1504912 * 3.4009914 5.9050111 6.5856279 + 2 CARB 1.0836411 * 3.4062740 2.1510279 * 4.9957543 5.4475547 + 3 CARB 3.4141789 1.0845412 * 2.1631569 * 6.6697650 7.2396630 + 4 CARB 2.1691540 * 2.1621986 * 1.0851607 * 6.2839748 6.7467362 + 5 CARB 4.4886354 7.5604369 6.7390726 1.0940958 * 1.0906134 * + 6 CARB 3.4077568 3.4242821 3.9068000 4.4982214 5.2394958 + 7 CARB 2.1344180 * 3.8831660 3.4019733 3.9216080 4.5471394 + 8 OXYG 5.7967254 4.8182476 6.1012030 5.2560211 6.1164833 + 9 OXYG 3.8219544 6.0381303 5.5091180 3.1389303 2.6120515 * + 10 OXYG 4.9472644 5.8049504 6.1781046 2.9919102 * 3.9736047 + 11 CARB 4.7077083 4.5975151 5.3807288 4.2020743 5.0714505 + 12 CARB 3.4666092 6.1815536 5.4842441 2.1246752 * 2.1269584 * + 13 OXYG 2.5526446 * 5.2880679 4.5329429 2.6163891 * 3.3145694 + 14 HYDR 5.9293339 6.5262087 7.0974723 3.3970666 4.3607716 + 15 HYDR 4.9526897 2.4985647 * 4.3124452 6.5264634 7.2502146 + 16 HYDR 0.0000000 4.3173314 2.5004767 * 4.9990625 5.3136892 + 17 HYDR 4.3173314 0.0000000 2.4977668 * 7.7438785 8.3018949 + 18 HYDR 2.5004767 * 2.4977668 * 0.0000000 7.1460458 7.5249458 + 19 HYDR 4.9990625 7.7438785 7.1460458 0.0000000 1.7902867 * + 20 HYDR 5.3136892 8.3018949 7.5249458 1.7902867 * 0.0000000 + 21 HYDR 4.2898163 7.8557529 6.7109048 1.7694914 * 1.7865410 * + + 21 HYDR + + 1 CARB 6.3463586 + 2 CARB 4.6576103 + 3 CARB 6.7773280 + 4 CARB 6.0476931 + 5 CARB 1.0948347 * + 6 CARB 5.0377343 + 7 CARB 4.0121190 + 8 OXYG 6.4096122 + 9 OXYG 3.1439933 + 10 OXYG 4.2806087 + 11 CARB 5.2237920 + 12 CARB 2.1411344 * + 13 OXYG 2.6347071 * + 14 HYDR 4.9044648 + 15 HYDR 7.1710658 + 16 HYDR 4.2898163 + 17 HYDR 7.8557529 + 18 HYDR 6.7109048 + 19 HYDR 1.7694914 * + 20 HYDR 1.7865410 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1699.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.8 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1699.4 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.8 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1446334440 -648.1446334440 0.003739133 0.001569822 0.000000000 1.000000000 25741035 595566 + 2 1 0 -648.1447727418 -0.0001392978 0.002572168 0.000779814 0.000000000 1.000000000 24005023 720472 + 3 2 0 -648.1447617605 0.0000109813 0.001562282 0.001778221 0.000000000 1.000000000 22745895 759938 + 4 3 0 -648.1447783166 -0.0000165561 0.000373884 0.000154507 0.000000000 1.000000000 22227153 774992 + 5 4 0 -648.1447785730 -0.0000002564 0.000090870 0.000052201 0.000000000 1.000000000 20138504 828155 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463899483 -0.0016113753 0.003811226 0.001172487 25741109 595586 + 7 6 0 -648.1464226843 -0.0000327360 0.001953067 0.000674052 23758226 729549 + 8 7 0 -648.1464183185 0.0000043657 0.001088987 0.001190927 22381378 770382 + 9 8 0 -648.1464259715 -0.0000076529 0.000290180 0.000123885 21699442 788690 + 10 9 0 -648.1464261828 -0.0000002113 0.000055376 0.000036527 19964065 833323 + 11 10 0 -648.1464262033 -0.0000000205 0.000032752 0.000023588 18806867 859925 + 12 11 0 -648.1464262064 -0.0000000030 0.000011786 0.000011343 17356178 892815 + 13 12 0 -648.1464262071 -0.0000000007 0.000003511 0.000003401 15814345 926750 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464262071 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220487547 + TOTAL ELECTRON NUMBER = 93.9999894368 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.05 TOTAL CPU TIME = 1799.4 ( 30.0 MIN) + TOTAL WALL CLOCK TIME= 1800.9 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1799.6 ( 30.0 MIN) + TOTAL WALL CLOCK TIME= 1801.1 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.07 TOTAL CPU TIME = 1829.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1831.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 1832.6 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 13 ENERGY= -648.1464262 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0011120 0.0008105 0.0002202 + 2 CARBON 6.0 0.0009309 0.0003229 0.0000250 + 3 CARBON 6.0 -0.0003274 -0.0002438 0.0000893 + 4 CARBON 6.0 -0.0001348 -0.0001506 -0.0000332 + 5 CARBON 6.0 0.0007069 0.0000327 -0.0007377 + 6 CARBON 6.0 -0.0003113 -0.0007110 -0.0005569 + 7 CARBON 6.0 -0.0009882 0.0000302 0.0000394 + 8 OXYGEN 8.0 0.0001008 -0.0003309 -0.0002464 + 9 OXYGEN 8.0 -0.0000041 0.0002390 -0.0001677 + 10 OXYGEN 8.0 -0.0000036 0.0000824 -0.0001834 + 11 CARBON 6.0 -0.0000581 0.0005750 0.0005232 + 12 CARBON 6.0 -0.0003089 -0.0001439 0.0003201 + 13 OXYGEN 8.0 0.0005731 -0.0001962 -0.0001526 + 14 HYDROGEN 1.0 0.0000088 0.0000177 0.0001784 + 15 HYDROGEN 1.0 -0.0005031 -0.0003498 -0.0000184 + 16 HYDROGEN 1.0 -0.0003310 -0.0001206 0.0000758 + 17 HYDROGEN 1.0 0.0000317 -0.0000108 -0.0001517 + 18 HYDROGEN 1.0 -0.0000837 0.0000792 0.0000728 + 19 HYDROGEN 1.0 -0.0001249 -0.0001521 0.0003385 + 20 HYDROGEN 1.0 -0.0000834 -0.0000175 0.0000093 + 21 HYDROGEN 1.0 -0.0002018 0.0002376 0.0003559 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8910231 -0.0000800 + 2 SYM.CRD. 0.9062451 -0.0000086 + 3 SYM.CRD. -0.0621514 0.0000625 + 4 SYM.CRD. -0.7890352 0.0003118 + 5 SYM.CRD. 1.6697034 -0.0000930 + 6 SYM.CRD. -2.5544370 -0.0000150 + 7 SYM.CRD. 1.1822879 -0.0005136 + 8 SYM.CRD. 1.1676526 0.0000378 + 9 SYM.CRD. 1.5253164 -0.0000884 + 10 SYM.CRD. 0.8622224 -0.0001884 + 11 SYM.CRD. 0.1270060 0.0000036 + 12 SYM.CRD. -0.3476400 0.0000819 + 13 SYM.CRD. -2.7900287 -0.0003028 + 14 SYM.CRD. 0.1961453 -0.0001955 + 15 SYM.CRD. 1.5083958 -0.0002114 + 16 SYM.CRD. 1.7456841 0.0001359 + 17 SYM.CRD. 0.9474906 0.0000051 + 18 SYM.CRD. -0.9736268 0.0001738 + 19 SYM.CRD. 0.4774969 -0.0000130 + 20 SYM.CRD. -1.8297488 0.0001207 + 21 SYM.CRD. -0.9578424 0.0001524 + 22 SYM.CRD. 0.3689290 0.0001010 + 23 SYM.CRD. -2.2131622 0.0000785 + 24 SYM.CRD. 0.1508897 0.0000651 + 25 SYM.CRD. -0.1429359 0.0003237 + 26 SYM.CRD. 0.5245380 0.0000008 + 27 SYM.CRD. -0.0835830 0.0001027 + 28 SYM.CRD. 0.9056879 0.0000569 + 29 SYM.CRD. 0.2602947 -0.0002285 + 30 SYM.CRD. -1.9943789 -0.0000162 + 31 SYM.CRD. 0.8225998 0.0001647 + 32 SYM.CRD. 0.0184161 -0.0001046 + 33 SYM.CRD. 0.3394667 -0.0000378 + 34 SYM.CRD. 0.1338296 -0.0003074 + 35 SYM.CRD. -0.6798072 0.0001216 + 36 SYM.CRD. 0.4882650 0.0000431 + 37 SYM.CRD. -0.0731522 -0.0000949 + 38 SYM.CRD. 0.2812438 -0.0002677 + 39 SYM.CRD. -1.3496711 -0.0000388 + 40 SYM.CRD. -0.3071653 0.0000821 + 41 SYM.CRD. -0.5529744 0.0000282 + 42 SYM.CRD. 1.2358346 -0.0000944 + 43 SYM.CRD. -0.1444347 0.0004827 + 44 SYM.CRD. 0.1315702 0.0005292 + 45 SYM.CRD. -0.0282003 -0.0006319 + 46 SYM.CRD. 0.2455514 -0.0005295 + 47 SYM.CRD. 0.1025521 0.0001559 + 48 SYM.CRD. 0.9858752 0.0001009 + 49 SYM.CRD. 0.7048762 0.0002438 + 50 SYM.CRD. -0.5768743 -0.0000486 + 51 SYM.CRD. -1.1179329 -0.0003432 + 52 SYM.CRD. -0.1402310 0.0001507 + 53 SYM.CRD. 0.7422062 -0.0004486 + 54 SYM.CRD. -0.2364623 -0.0000999 + 55 SYM.CRD. -0.4134478 0.0000414 + 56 SYM.CRD. 0.7221556 -0.0002245 + 57 SYM.CRD. 0.3118943 0.0002124 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0011160 RMS GRADIENT = 0.0003694 + + NSERCH: 13 E= -648.1464262071 GRAD. MAX= 0.0011160 R.M.S.= 0.0003694 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000219474 + PREDICTED ENERGY CHANGE WAS -0.0000157525 RATIO= 1.393 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.026266 + RADIUS OF STEP TAKEN= 0.02627 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003631 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418635 + CARBON 6.0 0.7959257386 2.0756002442 -0.6304065517 + CARBON 6.0 2.8351979979 0.9403650196 0.0153126617 + CARBON 6.0 2.1817338170 2.0840792445 -0.4632054332 + CARBON 6.0 -3.6441938440 0.9118684350 -0.0997964169 + CARBON 6.0 0.6951399028 -0.2345076617 0.1496428630 + CARBON 6.0 0.0576089113 0.9300595800 -0.3247823546 + OXYGEN 8.0 0.6431262968 -2.5193846010 0.8989634370 + OXYGEN 8.0 -1.9356866666 1.2196824392 1.6241856761 + OXYGEN 8.0 -1.3290371487 -1.5521758151 0.3132612139 + CARBON 6.0 0.0400097003 -1.5159841090 0.4898639520 + CARBON 6.0 -2.2607858287 1.0515507298 0.4550755760 + OXYGEN 8.0 -1.3242608281 0.9889811175 -0.5943468896 + HYDROGEN 1.0 -1.6563660700 -2.4364670723 0.5884941048 + HYDROGEN 1.0 2.5749927980 -1.1002793397 0.6826314254 + HYDROGEN 1.0 0.2646551065 2.9456528601 -0.9977194351 + HYDROGEN 1.0 3.9115677098 0.9400664402 0.1480831480 + HYDROGEN 1.0 2.7470719288 2.9794707152 -0.7003408931 + HYDROGEN 1.0 -3.7253517842 -0.0450585987 -0.6241474911 + HYDROGEN 1.0 -4.3717613489 0.9601676440 0.7108629016 + HYDROGEN 1.0 -3.8453579577 1.7060003580 -0.8263860460 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0481083 1.0838123 + 2 STRETCH 1 6 2.6659642 1.4107676 + 3 STRETCH 1 3 2.6306299 1.3920695 + 4 STRETCH 2 7 2.6393873 1.3967037 + 5 STRETCH 2 4 2.6378383 1.3958840 + 6 STRETCH 2 16 2.0476808 1.0835861 + 7 STRETCH 3 4 2.6483667 1.4014554 + 8 STRETCH 3 17 2.0494598 1.0845275 + 9 STRETCH 4 18 2.0506499 1.0851573 + 10 STRETCH 5 20 2.0604564 1.0903467 + 11 STRETCH 5 12 2.8290478 1.4970677 + 12 STRETCH 5 21 2.0692672 1.0950091 + 13 STRETCH 5 19 2.0677091 1.0941846 + 14 STRETCH 6 11 2.7947047 1.4788941 + 15 STRETCH 6 7 2.6642737 1.4098730 + 16 STRETCH 7 13 2.6629054 1.4091489 + 17 STRETCH 8 11 2.3435075 1.2401309 + 18 STRETCH 9 12 2.3150309 1.2250617 + 19 STRETCH 10 14 1.8562347 0.9822771 + 20 STRETCH 10 11 2.6094561 1.3808648 + 21 STRETCH 12 13 2.6606117 1.4079352 + 22 BEND 1 3 17 2.0950884 120.0397226 + 23 BEND 1 3 4 2.0881522 119.6423090 + 24 BEND 1 6 11 2.0195173 115.7098192 + 25 BEND 1 6 7 2.0582660 117.9299540 + 26 BEND 2 7 13 2.0288766 116.2460636 + 27 BEND 2 4 3 2.0930690 119.9240226 + 28 BEND 2 7 6 2.1083892 120.8018003 + 29 BEND 2 4 18 2.0898395 119.7389809 + 30 BEND 3 1 6 2.1199304 121.4630631 + 31 BEND 3 1 15 2.1159612 121.2356458 + 32 BEND 3 4 18 2.1002648 120.3363116 + 33 BEND 4 3 17 2.0999386 120.3176217 + 34 BEND 4 2 16 2.1205490 121.4985076 + 35 BEND 4 2 7 2.0985219 120.2364500 + 36 BEND 5 12 13 1.9116246 109.5280219 + 37 BEND 5 12 9 2.2290580 127.7156161 + 38 BEND 6 11 8 2.1670563 124.1631820 + 39 BEND 6 7 13 2.1440238 122.8435141 + 40 BEND 6 1 15 2.0472760 117.3002718 + 41 BEND 6 11 10 2.0180424 115.6253151 + 42 BEND 7 13 12 2.1078104 120.7686381 + 43 BEND 7 6 11 2.2053810 126.3590207 + 44 BEND 7 2 16 2.0641138 118.2650114 + 45 BEND 8 11 10 2.0980413 120.2089094 + 46 BEND 9 12 13 2.1423021 122.7448665 + 47 BEND 11 10 14 1.8945657 108.5506207 + 48 BEND 12 5 19 1.9047245 109.1326766 + 49 BEND 12 5 21 1.9262675 110.3670005 + 50 BEND 12 5 20 1.9144412 109.6894026 + 51 BEND 19 5 21 1.8782633 107.6165601 + 52 BEND 19 5 20 1.9236085 110.2146499 + 53 BEND 20 5 21 1.9162537 109.7932493 + 54 TORSION 1 6 7 13 3.0828675 176.6352993 + 55 TORSION 1 3 4 18 3.1405692 179.9413621 + 56 TORSION 1 6 7 2 0.0099196 0.5683508 + 57 TORSION 1 3 4 2 0.0042442 0.2431765 + 58 TORSION 1 6 11 10 -3.1305026 -179.3645855 + 59 TORSION 1 6 11 8 0.0008498 0.0486874 + 60 TORSION 2 7 6 11 -3.1243713 -179.0132897 + 61 TORSION 2 4 3 17 -3.1410851 -179.9709217 + 62 TORSION 2 7 13 12 -1.9039726 -109.0895933 + 63 TORSION 3 1 6 7 -0.0077406 -0.4435048 + 64 TORSION 3 4 2 16 3.1406760 179.9474813 + 65 TORSION 3 4 2 7 -0.0020545 -0.1177135 + 66 TORSION 3 1 6 11 3.1273257 179.1825654 + 67 TORSION 4 2 7 13 -3.0824850 -176.6133820 + 68 TORSION 4 3 1 15 3.1357717 179.6664835 + 69 TORSION 4 2 7 6 -0.0051876 -0.2972294 + 70 TORSION 4 3 1 6 0.0007632 0.0437282 + 71 TORSION 5 12 13 7 -3.0042366 -172.1300754 + 72 TORSION 6 11 10 14 -3.1181124 -178.6546781 + 73 TORSION 6 7 13 12 1.3033553 74.6767555 + 74 TORSION 6 7 2 16 3.1353035 179.6396567 + 75 TORSION 6 1 3 17 -3.1371033 -179.7427767 + 76 TORSION 7 6 11 10 0.0039300 0.2251724 + 77 TORSION 7 6 11 8 3.1352823 179.6384454 + 78 TORSION 7 2 4 18 -3.1384111 -179.8177131 + 79 TORSION 7 6 1 15 3.1401874 179.9194868 + 80 TORSION 7 13 12 9 0.1573665 9.0164365 + 81 TORSION 8 11 10 14 0.0332851 1.9070942 + 82 TORSION 9 12 5 19 -2.1300849 -122.0448770 + 83 TORSION 9 12 5 21 2.0924540 119.8887809 + 84 TORSION 9 12 5 20 -0.0210837 -1.2080064 + 85 TORSION 11 6 1 15 -0.0079315 -0.4544430 + 86 TORSION 11 6 7 13 -0.0514234 -2.9463413 + 87 TORSION 13 12 5 19 1.0327839 59.1741570 + 88 TORSION 13 12 5 21 -1.0278625 -58.8921851 + 89 TORSION 13 12 5 20 -3.1414002 -179.9889724 + 90 TORSION 13 7 2 16 0.0580061 3.3235041 + 91 TORSION 15 1 3 17 -0.0020948 -0.1200213 + 92 TORSION 16 2 4 18 0.0043194 0.2474817 + 93 TORSION 17 3 4 18 -0.0047601 -0.2727361 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862935 * 1.3920695 * 2.4148964 * 5.8612884 + 2 CARB 2.7862935 * 0.0000000 2.4216407 * 1.3958840 * 4.6206580 + 3 CARB 1.3920695 * 2.4216407 * 0.0000000 1.4014554 * 6.4804769 + 4 CARB 2.4148964 * 1.3958840 * 1.4014554 * 0.0000000 5.9537868 + 5 CARB 5.8612884 4.6206580 6.4804769 5.9537868 0.0000000 + 6 CARB 1.4107676 * 2.4403347 * 2.4450397 * 2.8215935 * 4.4951324 + 7 CARB 2.4168725 * 1.3967037 * 2.7983516 * 2.4213279 * 3.7086781 + 8 OXYG 2.7980462 * 4.8452251 4.1899743 5.0412991 5.5814096 + 9 OXYG 4.4696614 3.6438287 5.0426016 4.6965450 2.4466018 * + 10 OXYG 3.6819471 4.3089135 4.8623438 5.1137818 3.4061828 + 11 CARB 2.4469551 * 3.8374332 3.7512568 4.2960190 4.4514630 + 12 CARB 4.5347464 3.4015341 5.1161318 4.6524548 1.4970677 * + 13 OXYG 3.7333925 2.3826944 * 4.2041820 3.6753825 2.3733132 * + 14 HYDR 4.3764674 5.2780873 5.6485113 6.0226590 3.9543083 + 15 HYDR 1.0838123 * 3.8698010 2.1626952 * 3.4070125 6.5832526 + 16 HYDR 3.8695839 1.0835861 * 3.4139573 2.1686874 * 4.4968483 + 17 HYDR 2.1507226 * 3.4062748 1.0845275 * 2.1621203 * 7.5598791 + 18 HYDR 3.4009604 2.1514749 * 2.1628403 * 1.0851573 * 6.7441761 + 19 HYDR 5.8984646 4.9939147 6.6648918 6.2811456 1.0941846 * + 20 HYDR 6.5824615 5.4541895 7.2404727 6.7520303 1.0903467 * + 21 HYDR 6.3429787 4.6600994 6.7767604 6.0498495 1.0950091 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107676 * 2.4168725 * 2.7980462 * 4.4696614 3.6819471 + 2 CARB 2.4403347 * 1.3967037 * 4.8452251 3.6438287 4.3089135 + 3 CARB 2.4450397 * 2.7983516 * 4.1899743 5.0426016 4.8623438 + 4 CARB 2.8215935 * 2.4213279 * 5.0412991 4.6965450 5.1137818 + 5 CARB 4.4951324 3.7086781 5.5814096 2.4466018 * 3.4061828 + 6 CARB 0.0000000 1.4098730 * 2.4051714 * 3.3481627 2.4208083 * + 7 CARB 1.4098730 * 0.0000000 3.7066224 2.8027817 * 2.9139972 * + 8 OXYG 2.4051714 * 3.7066224 0.0000000 4.5996572 2.2733166 * + 9 OXYG 3.3481627 2.8027817 * 4.5996572 0.0000000 3.1256591 + 10 OXYG 2.4208083 * 2.9139972 * 2.2733166 * 3.1256591 0.0000000 + 11 CARB 1.4788941 * 2.5781947 * 1.2401309 * 3.5600468 1.3808648 * + 12 CARB 3.2380136 2.4490595 * 4.6239941 1.2250617 * 2.7690538 * + 13 OXYG 2.4755656 * 1.4091489 * 4.2905964 2.3127800 * 2.6983799 * + 14 HYDR 3.2512761 3.8865519 2.3218380 * 3.8102633 0.9822771 * + 15 HYDR 2.1371674 * 3.3873855 2.4068169 * 5.1589705 3.9474162 + 16 HYDR 3.4081048 2.1350243 * 5.7971787 3.8333881 4.9486350 + 17 HYDR 3.4241838 3.8828727 4.8181254 6.0371721 5.8053850 + 18 HYDR 3.9067319 3.4021084 6.1009648 5.5162040 6.1788247 + 19 HYDR 4.4917023 3.9180692 5.2464995 3.1396613 2.9820230 * + 20 HYDR 5.2360009 4.5489327 6.1066983 2.6145681 * 3.9658703 + 21 HYDR 5.0333214 4.0108404 6.4013436 3.1446226 4.2715780 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4469551 * 4.5347464 3.7333925 4.3764674 1.0838123 * + 2 CARB 3.8374332 3.4015341 2.3826944 * 5.2780873 3.8698010 + 3 CARB 3.7512568 5.1161318 4.2041820 5.6485113 2.1626952 * + 4 CARB 4.2960190 4.6524548 3.6753825 6.0226590 3.4070125 + 5 CARB 4.4514630 1.4970677 * 2.3733132 * 3.9543083 6.5832526 + 6 CARB 1.4788941 * 3.2380136 2.4755656 * 3.2512761 2.1371674 * + 7 CARB 2.5781947 * 2.4490595 * 1.4091489 * 3.8865519 3.3873855 + 8 OXYG 1.2401309 * 4.6239941 4.2905964 2.3218380 * 2.4068169 * + 9 OXYG 3.5600468 1.2250617 * 2.3127800 * 3.8102633 5.1589705 + 10 OXYG 1.3808648 * 2.7690538 * 2.6983799 * 0.9822771 * 3.9474162 + 11 CARB 0.0000000 3.4477682 3.0514911 1.9325391 * 2.5760646 * + 12 CARB 3.4477682 0.0000000 1.4079352 * 3.5425121 5.2978212 + 13 OXYG 3.0514911 1.4079352 * 0.0000000 3.6391073 4.6043308 + 14 HYDR 1.9325391 * 3.5425121 3.6391073 0.0000000 4.4383170 + 15 HYDR 2.5760646 * 5.2978212 4.6043308 4.4383170 0.0000000 + 16 HYDR 4.7084577 3.4750666 2.5526315 * 5.9307344 4.9528584 + 17 HYDR 4.5976037 6.1809887 5.2884303 6.5266245 2.4970353 * + 18 HYDR 5.3808817 5.4891258 4.5331042 7.0981507 4.3112161 + 19 HYDR 4.1931600 2.1242005 * 2.6144529 * 3.3867442 6.5203914 + 20 HYDR 5.0639798 2.1283786 * 3.3153676 4.3503417 7.2459390 + 21 HYDR 5.2162994 2.1404011 * 2.6313285 * 4.8942423 7.1675130 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695839 2.1507226 * 3.4009604 5.8984646 6.5824615 + 2 CARB 1.0835861 * 3.4062748 2.1514749 * 4.9939147 5.4541895 + 3 CARB 3.4139573 1.0845275 * 2.1628403 * 6.6648918 7.2404727 + 4 CARB 2.1686874 * 2.1621203 * 1.0851573 * 6.2811456 6.7520303 + 5 CARB 4.4968483 7.5598791 6.7441761 1.0941846 * 1.0903467 * + 6 CARB 3.4081048 3.4241838 3.9067319 4.4917023 5.2360009 + 7 CARB 2.1350243 * 3.8828727 3.4021084 3.9180692 4.5489327 + 8 OXYG 5.7971787 4.8181254 6.1009648 5.2464995 6.1066983 + 9 OXYG 3.8333881 6.0371721 5.5162040 3.1396613 2.6145681 * + 10 OXYG 4.9486350 5.8053850 6.1788247 2.9820230 * 3.9658703 + 11 CARB 4.7084577 4.5976037 5.3808817 4.1931600 5.0639798 + 12 CARB 3.4750666 6.1809887 5.4891258 2.1242005 * 2.1283786 * + 13 OXYG 2.5526315 * 5.2884303 4.5331042 2.6144529 * 3.3153676 + 14 HYDR 5.9307344 6.5266245 7.0981507 3.3867442 4.3503417 + 15 HYDR 4.9528584 2.4970353 * 4.3112161 6.5203914 7.2459390 + 16 HYDR 0.0000000 4.3168521 2.5003942 * 5.0004066 5.3252007 + 17 HYDR 4.3168521 0.0000000 2.4970069 * 7.7388210 8.3024494 + 18 HYDR 2.5003942 * 2.4970069 * 0.0000000 7.1446380 7.5330517 + 19 HYDR 5.0004066 7.7388210 7.1446380 0.0000000 1.7918085 * + 20 HYDR 5.3252007 8.3024494 7.5330517 1.7918085 * 0.0000000 + 21 HYDR 4.2963125 7.8553256 6.7154855 1.7667794 * 1.7878762 * + + 21 HYDR + + 1 CARB 6.3429787 + 2 CARB 4.6600994 + 3 CARB 6.7767604 + 4 CARB 6.0498495 + 5 CARB 1.0950091 * + 6 CARB 5.0333214 + 7 CARB 4.0108404 + 8 OXYG 6.4013436 + 9 OXYG 3.1446226 + 10 OXYG 4.2715780 + 11 CARB 5.2162994 + 12 CARB 2.1404011 * + 13 OXYG 2.6313285 * + 14 HYDR 4.8942423 + 15 HYDR 7.1675130 + 16 HYDR 4.2963125 + 17 HYDR 7.8553256 + 18 HYDR 6.7154855 + 19 HYDR 1.7667794 * + 20 HYDR 1.7878762 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1832.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1832.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.2 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447144057 -648.1447144057 0.003787431 0.001271316 0.000000000 1.000000000 25750822 595429 + 2 1 0 -648.1448077983 -0.0000933926 0.002444406 0.000738284 0.000000000 1.000000000 23931085 723155 + 3 2 0 -648.1447992053 0.0000085930 0.001382591 0.001582310 0.000000000 1.000000000 22635528 763413 + 4 3 0 -648.1448125650 -0.0000133597 0.000369270 0.000159492 0.000000000 1.000000000 22096597 778682 + 5 4 0 -648.1448128501 -0.0000002850 0.000074498 0.000041687 0.000000000 1.000000000 20085636 829665 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464036997 -0.0015908497 0.003788791 0.001153482 25750768 595465 + 7 6 0 -648.1464360159 -0.0000323162 0.001957327 0.000682992 23762939 729559 + 8 7 0 -648.1464316463 0.0000043696 0.001094379 0.001201358 22394903 770115 + 9 8 0 -648.1464393476 -0.0000077013 0.000290613 0.000123596 21718672 788335 + 10 9 0 -648.1464395595 -0.0000002119 0.000054964 0.000035972 19960287 833418 + 11 10 0 -648.1464395794 -0.0000000199 0.000032970 0.000022998 18796568 860113 + 12 11 0 -648.1464395825 -0.0000000031 0.000011734 0.000011341 17373107 892476 + 13 12 0 -648.1464395832 -0.0000000007 0.000003504 0.000003347 15812550 926787 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464395832 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215013378 + TOTAL ELECTRON NUMBER = 94.0000217930 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.95 TOTAL CPU TIME = 1932.6 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1934.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1932.8 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1934.4 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.17 TOTAL CPU TIME = 1963.0 ( 32.7 MIN) + TOTAL WALL CLOCK TIME= 1964.5 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.5 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 14 ENERGY= -648.1464396 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006927 0.0005394 0.0003528 + 2 CARBON 6.0 0.0006936 0.0002333 -0.0001447 + 3 CARBON 6.0 -0.0001791 -0.0003034 0.0001330 + 4 CARBON 6.0 -0.0002215 -0.0000105 -0.0000790 + 5 CARBON 6.0 0.0001957 -0.0000261 0.0000353 + 6 CARBON 6.0 -0.0001461 -0.0002684 -0.0005007 + 7 CARBON 6.0 -0.0004617 -0.0003107 0.0001469 + 8 OXYGEN 8.0 0.0000723 -0.0002502 -0.0002192 + 9 OXYGEN 8.0 0.0000748 0.0003528 0.0001286 + 10 OXYGEN 8.0 -0.0001366 0.0000327 -0.0001581 + 11 CARBON 6.0 0.0000332 0.0003441 0.0002754 + 12 CARBON 6.0 -0.0002771 -0.0002634 0.0000335 + 13 OXYGEN 8.0 0.0002897 0.0000757 -0.0001885 + 14 HYDROGEN 1.0 -0.0000224 0.0000132 0.0002033 + 15 HYDROGEN 1.0 -0.0002975 -0.0002009 -0.0000337 + 16 HYDROGEN 1.0 -0.0002095 -0.0000733 0.0000705 + 17 HYDROGEN 1.0 0.0000298 0.0000145 -0.0001801 + 18 HYDROGEN 1.0 -0.0000172 0.0000452 0.0001123 + 19 HYDROGEN 1.0 -0.0000122 0.0000075 -0.0000148 + 20 HYDROGEN 1.0 -0.0000452 -0.0000060 -0.0000315 + 21 HYDROGEN 1.0 -0.0000556 0.0000545 0.0000590 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6138942 -0.0000645 + 2 SYM.CRD. 1.1674668 0.0001134 + 3 SYM.CRD. 0.0685593 0.0001960 + 4 SYM.CRD. -1.1691914 0.0003782 + 5 SYM.CRD. 1.4710490 -0.0000059 + 6 SYM.CRD. -2.7285415 -0.0000971 + 7 SYM.CRD. 1.2100466 -0.0002686 + 8 SYM.CRD. 0.0494582 0.0000674 + 9 SYM.CRD. 1.4848057 -0.0000152 + 10 SYM.CRD. 0.8266731 0.0000187 + 11 SYM.CRD. 0.2769178 0.0000993 + 12 SYM.CRD. -0.4394896 -0.0001141 + 13 SYM.CRD. -2.8559053 -0.0002422 + 14 SYM.CRD. 0.2468520 -0.0001426 + 15 SYM.CRD. 1.3869389 -0.0001068 + 16 SYM.CRD. 1.7134463 0.0001062 + 17 SYM.CRD. 0.9608503 -0.0001251 + 18 SYM.CRD. -0.9483426 0.0000711 + 19 SYM.CRD. -0.0019502 -0.0001123 + 20 SYM.CRD. -1.6320617 0.0000332 + 21 SYM.CRD. -1.1475362 0.0000355 + 22 SYM.CRD. -0.6495229 0.0001540 + 23 SYM.CRD. -1.7369999 -0.0000405 + 24 SYM.CRD. 0.6084548 0.0000302 + 25 SYM.CRD. -0.2213118 0.0000585 + 26 SYM.CRD. -0.3438430 0.0000243 + 27 SYM.CRD. 0.5489037 0.0002040 + 28 SYM.CRD. 0.3191173 0.0000000 + 29 SYM.CRD. -0.1681075 -0.0003064 + 30 SYM.CRD. -1.2168365 0.0000542 + 31 SYM.CRD. 1.0667083 0.0002012 + 32 SYM.CRD. -0.1722548 0.0000250 + 33 SYM.CRD. 0.2478557 -0.0000537 + 34 SYM.CRD. 0.0612455 -0.0000836 + 35 SYM.CRD. -0.7096684 -0.0000444 + 36 SYM.CRD. 0.5597850 0.0000244 + 37 SYM.CRD. -0.0292043 0.0000011 + 38 SYM.CRD. 0.3474506 -0.0001029 + 39 SYM.CRD. -1.4173093 -0.0000353 + 40 SYM.CRD. -0.5052817 0.0000267 + 41 SYM.CRD. -0.2994792 0.0001199 + 42 SYM.CRD. 1.5838682 -0.0000890 + 43 SYM.CRD. 0.3039024 0.0003768 + 44 SYM.CRD. -0.1190257 0.0003138 + 45 SYM.CRD. 0.0338614 -0.0004586 + 46 SYM.CRD. 0.1635911 -0.0002237 + 47 SYM.CRD. 0.0221350 0.0000546 + 48 SYM.CRD. 0.5449642 0.0000335 + 49 SYM.CRD. -0.5729652 0.0002683 + 50 SYM.CRD. -0.7361314 0.0000147 + 51 SYM.CRD. -1.4282336 -0.0001029 + 52 SYM.CRD. 0.4698791 -0.0000340 + 53 SYM.CRD. 0.6885822 -0.0000084 + 54 SYM.CRD. -0.0352881 -0.0001569 + 55 SYM.CRD. 0.2006347 0.0000313 + 56 SYM.CRD. 0.8840951 -0.0001367 + 57 SYM.CRD. 0.3570536 0.0001787 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006963 RMS GRADIENT = 0.0002333 + + NSERCH: 14 E= -648.1464395832 GRAD. MAX= 0.0006963 R.M.S.= 0.0002333 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000133761 + PREDICTED ENERGY CHANGE WAS -0.0000100212 RATIO= 1.335 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.012494 + RADIUS OF STEP TAKEN= 0.01249 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001161 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0945472891 -0.1992153766 0.3184500786 + CARBON 6.0 0.7962877152 2.0751660707 -0.6333111972 + CARBON 6.0 2.8348242213 0.9407721090 0.0163820112 + CARBON 6.0 2.1822654399 2.0835648381 -0.4651794677 + CARBON 6.0 -3.6441602060 0.9120812281 -0.0979181324 + CARBON 6.0 0.6946255819 -0.2336780405 0.1507304364 + CARBON 6.0 0.0579252100 0.9306194809 -0.3255267828 + OXYGEN 8.0 0.6421073329 -2.5180281696 0.9016473163 + OXYGEN 8.0 -1.9340942900 1.2166603406 1.6250380908 + OXYGEN 8.0 -1.3291119446 -1.5532614127 0.3087468649 + CARBON 6.0 0.0393032190 -1.5157547594 0.4896271272 + CARBON 6.0 -2.2600338357 1.0509722552 0.4559810401 + OXYGEN 8.0 -1.3245845318 0.9905578994 -0.5941498713 + HYDROGEN 1.0 -1.6566516936 -2.4377983755 0.5827646652 + HYDROGEN 1.0 2.5759549936 -1.0976735235 0.6865782314 + HYDROGEN 1.0 0.2668584696 2.9454303091 -1.0026188738 + HYDROGEN 1.0 3.9109988414 0.9402224775 0.1506026485 + HYDROGEN 1.0 2.7483635690 2.9780769141 -0.7037783772 + HYDROGEN 1.0 -3.7247386336 -0.0433944781 -0.6250779730 + HYDROGEN 1.0 -4.3713389377 0.9589605626 0.7130009269 + HYDROGEN 1.0 -3.8447455493 1.7067885201 -0.8241359509 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479772 1.0837429 + 2 STRETCH 1 6 2.6651826 1.4103540 + 3 STRETCH 1 3 2.6312876 1.3924175 + 4 STRETCH 2 7 2.6387893 1.3963872 + 5 STRETCH 2 4 2.6383668 1.3961637 + 6 STRETCH 2 16 2.0475801 1.0835328 + 7 STRETCH 3 4 2.6481188 1.4013242 + 8 STRETCH 3 17 2.0494314 1.0845125 + 9 STRETCH 4 18 2.0506343 1.0851490 + 10 STRETCH 5 20 2.0602142 1.0902185 + 11 STRETCH 5 12 2.8294826 1.4972978 + 12 STRETCH 5 21 2.0693893 1.0950737 + 13 STRETCH 5 19 2.0677818 1.0942231 + 14 STRETCH 6 11 2.7952740 1.4791954 + 15 STRETCH 6 7 2.6643106 1.4098926 + 16 STRETCH 7 13 2.6638328 1.4096397 + 17 STRETCH 8 11 2.3433253 1.2400344 + 18 STRETCH 9 12 2.3147281 1.2249014 + 19 STRETCH 10 14 1.8561435 0.9822289 + 20 STRETCH 10 11 2.6093855 1.3808275 + 21 STRETCH 12 13 2.6600806 1.4076542 + 22 BEND 1 3 17 2.0947391 120.0197097 + 23 BEND 1 3 4 2.0882192 119.6461467 + 24 BEND 1 6 11 2.0193722 115.7015019 + 25 BEND 1 6 7 2.0581015 117.9205315 + 26 BEND 2 7 13 2.0283283 116.2146521 + 27 BEND 2 4 3 2.0929560 119.9175454 + 28 BEND 2 7 6 2.1089339 120.8330118 + 29 BEND 2 4 18 2.0901880 119.7589512 + 30 BEND 3 1 6 2.1199006 121.4613584 + 31 BEND 3 1 15 2.1132805 121.0820562 + 32 BEND 3 4 18 2.1000287 120.3227788 + 33 BEND 4 3 17 2.1002204 120.3337646 + 34 BEND 4 2 16 2.1191260 121.4169789 + 35 BEND 4 2 7 2.0982052 120.2183029 + 36 BEND 5 12 13 1.9117221 109.5336055 + 37 BEND 5 12 9 2.2288733 127.7050304 + 38 BEND 6 11 8 2.1667694 124.1467421 + 39 BEND 6 7 13 2.1440735 122.8463623 + 40 BEND 6 1 15 2.0499856 117.4555223 + 41 BEND 6 11 10 2.0181429 115.6310688 + 42 BEND 7 13 12 2.1076306 120.7583392 + 43 BEND 7 6 11 2.2056779 126.3760336 + 44 BEND 7 2 16 2.0658539 118.3647079 + 45 BEND 8 11 10 2.0982324 120.2198600 + 46 BEND 9 12 13 2.1423947 122.7501756 + 47 BEND 11 10 14 1.8948217 108.5652844 + 48 BEND 12 5 19 1.9042347 109.1046097 + 49 BEND 12 5 21 1.9255245 110.3244293 + 50 BEND 12 5 20 1.9149910 109.7209012 + 51 BEND 19 5 21 1.8762338 107.5002792 + 52 BEND 19 5 20 1.9249256 110.2901126 + 53 BEND 20 5 21 1.9175987 109.8703146 + 54 TORSION 1 6 7 13 3.0850898 176.7626224 + 55 TORSION 1 3 4 18 3.1412745 179.9817719 + 56 TORSION 1 6 7 2 0.0113212 0.6486582 + 57 TORSION 1 3 4 2 0.0050990 0.2921521 + 58 TORSION 1 6 11 10 -3.1278137 -179.2105269 + 59 TORSION 1 6 11 8 0.0040759 0.2335302 + 60 TORSION 2 7 6 11 -3.1210271 -178.8216779 + 61 TORSION 2 4 3 17 -3.1404015 -179.9317538 + 62 TORSION 2 7 13 12 -1.9075397 -109.2939721 + 63 TORSION 3 1 6 7 -0.0083214 -0.4767834 + 64 TORSION 3 4 2 16 3.1401499 179.9173346 + 65 TORSION 3 4 2 7 -0.0020999 -0.1203130 + 66 TORSION 3 1 6 11 3.1250110 179.0499399 + 67 TORSION 4 2 7 13 -3.0843784 -176.7218648 + 68 TORSION 4 3 1 15 3.1351085 179.6284869 + 69 TORSION 4 2 7 6 -0.0062934 -0.3605825 + 70 TORSION 4 3 1 6 0.0002298 0.0131658 + 71 TORSION 5 12 13 7 -3.0036257 -172.0950736 + 72 TORSION 6 11 10 14 -3.1188037 -178.6942889 + 73 TORSION 6 7 13 12 1.2989638 74.4251426 + 74 TORSION 6 7 2 16 3.1346621 179.6029057 + 75 TORSION 6 1 3 17 -3.1374674 -179.7636408 + 76 TORSION 7 6 11 10 0.0047137 0.2700775 + 77 TORSION 7 6 11 8 3.1366034 179.7141345 + 78 TORSION 7 2 4 18 -3.1383061 -179.8116941 + 79 TORSION 7 6 1 15 3.1397510 179.8944825 + 80 TORSION 7 13 12 9 0.1577107 9.0361595 + 81 TORSION 8 11 10 14 0.0320821 1.8381716 + 82 TORSION 9 12 5 19 -2.1311570 -122.1063024 + 83 TORSION 9 12 5 21 2.0945889 120.0111014 + 84 TORSION 9 12 5 20 -0.0205033 -1.1747524 + 85 TORSION 11 6 1 15 -0.0101019 -0.5787941 + 86 TORSION 11 6 7 13 -0.0472585 -2.7077137 + 87 TORSION 13 12 5 19 1.0314240 59.0962426 + 88 TORSION 13 12 5 21 -1.0260154 -58.7863536 + 89 TORSION 13 12 5 20 -3.1411076 -179.9722074 + 90 TORSION 13 7 2 16 0.0565770 3.2416233 + 91 TORSION 15 1 3 17 -0.0025887 -0.1483196 + 92 TORSION 16 2 4 18 0.0039436 0.2259535 + 93 TORSION 17 3 4 18 -0.0042260 -0.2421341 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864204 * 1.3924175 * 2.4151305 * 5.8601285 + 2 CARB 2.7864204 * 0.0000000 2.4216899 * 1.3961637 * 4.6213623 + 3 CARB 1.3924175 * 2.4216899 * 0.0000000 1.4013242 * 6.4800561 + 4 CARB 2.4151305 * 1.3961637 * 1.4013242 * 0.0000000 5.9543674 + 5 CARB 5.8601285 4.6213623 6.4800561 5.9543674 0.0000000 + 6 CARB 1.4103540 * 2.4404544 * 2.4449607 * 2.8217073 * 4.4944024 + 7 CARB 2.4164152 * 1.3963872 * 2.7978872 * 2.4210756 * 3.7091220 + 8 OXYG 2.7976050 * 4.8453382 4.1898689 5.0413253 5.5800422 + 9 OXYG 4.4656275 3.6458414 5.0404834 4.6973344 2.4465633 * + 10 OXYG 3.6817085 4.3093251 4.8625142 5.1142192 3.4062794 + 11 CARB 2.4467541 * 3.8378026 3.7514561 4.2963990 4.4505617 + 12 CARB 4.5325777 3.4024450 5.1149751 4.6528278 1.4972978 * + 13 OXYG 3.7334785 2.3824373 * 4.2042727 3.6754992 2.3733596 * + 14 HYDR 4.3763695 5.2785036 5.6487949 6.0231385 3.9541387 + 15 HYDR 1.0837429 * 3.8699141 2.1613507 * 3.4061437 6.5836450 + 16 HYDR 3.8696855 1.0835328 * 3.4134243 2.1680491 * 4.4998954 + 17 HYDR 2.1508109 * 3.4064708 1.0845125 * 2.1621606 * 7.5592978 + 18 HYDR 3.4011194 2.1519326 * 2.1625719 * 1.0851490 * 6.7453514 + 19 HYDR 5.8973396 4.9927994 6.6639267 6.2803042 1.0942231 * + 20 HYDR 6.5806327 5.4555326 7.2397787 6.7529678 1.0902185 * + 21 HYDR 6.3414157 4.6595392 6.7756848 6.0494356 1.0950737 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103540 * 2.4164152 * 2.7976050 * 4.4656275 3.6817085 + 2 CARB 2.4404544 * 1.3963872 * 4.8453382 3.6458414 4.3093251 + 3 CARB 2.4449607 * 2.7978872 * 4.1898689 5.0404834 4.8625142 + 4 CARB 2.8217073 * 2.4210756 * 5.0413253 4.6973344 5.1142192 + 5 CARB 4.4944024 3.7091220 5.5800422 2.4465633 * 3.4062794 + 6 CARB 0.0000000 1.4098926 * 2.4051798 * 3.3447321 2.4211119 * + 7 CARB 1.4098926 * 0.0000000 3.7068040 2.8026174 * 2.9147623 * + 8 OXYG 2.4051798 * 3.7068040 0.0000000 4.5943451 2.2733260 * + 9 OXYG 3.3447321 2.8026174 * 4.5943451 0.0000000 3.1258747 + 10 OXYG 2.4211119 * 2.9147623 * 2.2733260 * 3.1258747 0.0000000 + 11 CARB 1.4791954 * 2.5786759 * 1.2400344 * 3.5566203 1.3808275 * + 12 CARB 3.2362813 2.4491169 * 4.6215588 1.2249014 * 2.7695354 * + 13 OXYG 2.4760472 * 1.4096397 * 4.2913241 2.3124488 * 2.6993073 * + 14 HYDR 3.2516619 3.8872878 2.3221576 * 3.8102988 0.9822289 * + 15 HYDR 2.1384624 * 3.3880382 2.4090307 * 5.1553266 3.9496664 + 16 HYDR 3.4088017 2.1357831 * 5.7979669 3.8389347 4.9502554 + 17 HYDR 3.4239012 3.8823920 4.8175946 6.0345250 5.8052763 + 18 HYDR 3.9068395 3.4020016 6.1008916 5.5182775 6.1793237 + 19 HYDR 4.4909761 3.9175222 5.2463364 3.1396127 2.9817368 * + 20 HYDR 5.2347427 4.5494751 6.1040709 2.6150301 * 3.9660844 + 21 HYDR 5.0320637 4.0102230 6.3999416 3.1447206 4.2708034 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467541 * 4.5325777 3.7334785 4.3763695 1.0837429 * + 2 CARB 3.8378026 3.4024450 2.3824373 * 5.2785036 3.8699141 + 3 CARB 3.7514561 5.1149751 4.2042727 5.6487949 2.1613507 * + 4 CARB 4.2963990 4.6528278 3.6754992 6.0231385 3.4061437 + 5 CARB 4.4505617 1.4972978 * 2.3733596 * 3.9541387 6.5836450 + 6 CARB 1.4791954 * 3.2362813 2.4760472 * 3.2516619 2.1384624 * + 7 CARB 2.5786759 * 2.4491169 * 1.4096397 * 3.8872878 3.3880382 + 8 OXYG 1.2400344 * 4.6215588 4.2913241 2.3221576 * 2.4090307 * + 9 OXYG 3.5566203 1.2249014 * 2.3124488 * 3.8102988 5.1553266 + 10 OXYG 1.3808275 * 2.7695354 * 2.6993073 * 0.9822289 * 3.9496664 + 11 CARB 0.0000000 3.4461820 3.0522722 1.9326412 * 2.5784072 * + 12 CARB 3.4461820 0.0000000 1.4076542 * 3.5428329 5.2968521 + 13 OXYG 3.0522722 1.4076542 * 0.0000000 3.6399208 4.6059943 + 14 HYDR 1.9326412 * 3.5428329 3.6399208 0.0000000 4.4409088 + 15 HYDR 2.5784072 * 5.2968521 4.6059943 4.4409088 0.0000000 + 16 HYDR 4.7096445 3.4787454 2.5536374 * 5.9323253 4.9529791 + 17 HYDR 4.5974763 6.1795765 5.2885275 6.5266011 2.4945204 * + 18 HYDR 5.3812404 5.4902476 4.5333383 7.0986659 4.3098211 + 19 HYDR 4.1926630 2.1240733 * 2.6135711 * 3.3865967 6.5215555 + 20 HYDR 5.0623982 2.1288811 * 3.3154719 4.3502252 7.2453664 + 21 HYDR 5.2150353 2.1401182 * 2.6300364 * 4.8933347 7.1674724 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696855 2.1508109 * 3.4011194 5.8973396 6.5806327 + 2 CARB 1.0835328 * 3.4064708 2.1519326 * 4.9927994 5.4555326 + 3 CARB 3.4134243 1.0845125 * 2.1625719 * 6.6639267 7.2397787 + 4 CARB 2.1680491 * 2.1621606 * 1.0851490 * 6.2803042 6.7529678 + 5 CARB 4.4998954 7.5592978 6.7453514 1.0942231 * 1.0902185 * + 6 CARB 3.4088017 3.4239012 3.9068395 4.4909761 5.2347427 + 7 CARB 2.1357831 * 3.8823920 3.4020016 3.9175222 4.5494751 + 8 OXYG 5.7979669 4.8175946 6.1008916 5.2463364 6.1040709 + 9 OXYG 3.8389347 6.0345250 5.5182775 3.1396127 2.6150301 * + 10 OXYG 4.9502554 5.8052763 6.1793237 2.9817368 * 3.9660844 + 11 CARB 4.7096445 4.5974763 5.3812404 4.1926630 5.0623982 + 12 CARB 3.4787454 6.1795765 5.4902476 2.1240733 * 2.1288811 * + 13 OXYG 2.5536374 * 5.2885275 4.5333383 2.6135711 * 3.3154719 + 14 HYDR 5.9323253 6.5266011 7.0986659 3.3865967 4.3502252 + 15 HYDR 4.9529791 2.4945204 * 4.3098211 6.5215555 7.2453664 + 16 HYDR 0.0000000 4.3163106 2.4996478 * 5.0008457 5.3293798 + 17 HYDR 4.3163106 0.0000000 2.4969058 * 7.7378078 8.3014313 + 18 HYDR 2.4996478 * 2.4969058 * 0.0000000 7.1439859 7.5348695 + 19 HYDR 5.0008457 7.7378078 7.1439859 0.0000000 1.7925576 * + 20 HYDR 5.3293798 8.3014313 7.5348695 1.7925576 * 0.0000000 + 21 HYDR 4.2978340 7.8542543 6.7156346 1.7655498 * 1.7886691 * + + 21 HYDR + + 1 CARB 6.3414157 + 2 CARB 4.6595392 + 3 CARB 6.7756848 + 4 CARB 6.0494356 + 5 CARB 1.0950737 * + 6 CARB 5.0320637 + 7 CARB 4.0102230 + 8 OXYG 6.3999416 + 9 OXYG 3.1447206 + 10 OXYG 4.2708034 + 11 CARB 5.2150353 + 12 CARB 2.1401182 * + 13 OXYG 2.6300364 * + 14 HYDR 4.8933347 + 15 HYDR 7.1674724 + 16 HYDR 4.2978340 + 17 HYDR 7.8542543 + 18 HYDR 6.7156346 + 19 HYDR 1.7655498 * + 20 HYDR 1.7886691 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447652129 -648.1447652129 0.003999601 0.001113023 0.000000000 1.000000000 25756063 595426 + 2 1 0 -648.1448209298 -0.0000557169 0.002180657 0.000729173 0.000000000 1.000000000 23840848 726775 + 3 2 0 -648.1448147705 0.0000061593 0.001225676 0.001387827 0.000000000 1.000000000 22477786 767979 + 4 3 0 -648.1448248094 -0.0000100389 0.000324660 0.000147267 0.000000000 1.000000000 21884968 784343 + 5 4 0 -648.1448250578 -0.0000002484 0.000064436 0.000037420 0.000000000 1.000000000 19966934 833206 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464100232 -0.0015849654 0.003766213 0.001156145 25756011 595443 + 7 6 0 -648.1464422559 -0.0000322327 0.001958696 0.000684247 23765633 729621 + 8 7 0 -648.1464379184 0.0000043375 0.001088008 0.001198492 22396046 770194 + 9 8 0 -648.1464455935 -0.0000076752 0.000291121 0.000124486 21729326 788185 + 10 9 0 -648.1464458062 -0.0000002126 0.000055444 0.000035921 19946779 833831 + 11 10 0 -648.1464458258 -0.0000000197 0.000032578 0.000022018 18785441 860353 + 12 11 0 -648.1464458289 -0.0000000030 0.000011632 0.000011272 17357512 892854 + 13 12 0 -648.1464458296 -0.0000000007 0.000003525 0.000003359 15805535 926880 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464458296 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215524371 + TOTAL ELECTRON NUMBER = 94.0000307113 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.80 TOTAL CPU TIME = 2065.8 ( 34.4 MIN) + TOTAL WALL CLOCK TIME= 2067.4 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 2066.0 ( 34.4 MIN) + TOTAL WALL CLOCK TIME= 2067.6 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.16 TOTAL CPU TIME = 2096.2 ( 34.9 MIN) + TOTAL WALL CLOCK TIME= 2097.8 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 2099.1 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 15 ENERGY= -648.1464458 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000757 0.0001558 0.0003904 + 2 CARBON 6.0 0.0002011 0.0000439 -0.0001857 + 3 CARBON 6.0 -0.0000093 -0.0001854 0.0001092 + 4 CARBON 6.0 -0.0001500 0.0000554 -0.0000832 + 5 CARBON 6.0 -0.0001286 -0.0000570 0.0003719 + 6 CARBON 6.0 0.0000253 0.0000152 -0.0004179 + 7 CARBON 6.0 0.0000364 -0.0003189 0.0001807 + 8 OXYGEN 8.0 0.0000499 -0.0001460 -0.0001870 + 9 OXYGEN 8.0 0.0000014 0.0003143 -0.0001628 + 10 OXYGEN 8.0 -0.0001417 -0.0000259 -0.0000848 + 11 CARBON 6.0 0.0000227 0.0000920 0.0001121 + 12 CARBON 6.0 -0.0000118 -0.0001870 0.0001691 + 13 OXYGEN 8.0 -0.0000122 0.0001604 -0.0000757 + 14 HYDROGEN 1.0 -0.0000261 0.0000443 0.0001758 + 15 HYDROGEN 1.0 -0.0000276 -0.0000257 -0.0000447 + 16 HYDROGEN 1.0 -0.0000363 -0.0000016 0.0000515 + 17 HYDROGEN 1.0 0.0000206 0.0000002 -0.0001634 + 18 HYDROGEN 1.0 0.0000248 0.0000161 0.0001232 + 19 HYDROGEN 1.0 0.0000510 0.0000878 -0.0001731 + 20 HYDROGEN 1.0 -0.0000017 -0.0000057 -0.0000254 + 21 HYDROGEN 1.0 0.0000364 -0.0000320 -0.0000801 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6134778 0.0000431 + 2 SYM.CRD. 1.1665612 0.0000556 + 3 SYM.CRD. 0.0684652 0.0002844 + 4 SYM.CRD. -1.1703179 0.0003748 + 5 SYM.CRD. 1.4714223 0.0000004 + 6 SYM.CRD. -2.7268497 -0.0002156 + 7 SYM.CRD. 1.2134585 -0.0002091 + 8 SYM.CRD. 0.0486756 0.0000462 + 9 SYM.CRD. 1.4850472 0.0000559 + 10 SYM.CRD. 0.8270452 0.0000599 + 11 SYM.CRD. 0.2767768 0.0000652 + 12 SYM.CRD. -0.4397764 -0.0001579 + 13 SYM.CRD. -2.8550694 -0.0000743 + 14 SYM.CRD. 0.2472871 -0.0000389 + 15 SYM.CRD. 1.3875922 -0.0000002 + 16 SYM.CRD. 1.7129523 0.0000459 + 17 SYM.CRD. 0.9608253 -0.0001255 + 18 SYM.CRD. -0.9486115 0.0001254 + 19 SYM.CRD. -0.0022814 -0.0000820 + 20 SYM.CRD. -1.6324235 0.0001563 + 21 SYM.CRD. -1.1482178 0.0000122 + 22 SYM.CRD. -0.6500450 0.0000898 + 23 SYM.CRD. -1.7370905 -0.0000362 + 24 SYM.CRD. 0.6082203 0.0000446 + 25 SYM.CRD. -0.2227092 -0.0001147 + 26 SYM.CRD. -0.3436997 0.0000283 + 27 SYM.CRD. 0.5477625 0.0000676 + 28 SYM.CRD. 0.3195555 -0.0000715 + 29 SYM.CRD. -0.1674491 -0.0002503 + 30 SYM.CRD. -1.2159917 0.0001164 + 31 SYM.CRD. 1.0650840 -0.0000084 + 32 SYM.CRD. -0.1722555 -0.0000507 + 33 SYM.CRD. 0.2484332 0.0000131 + 34 SYM.CRD. 0.0618049 0.0000204 + 35 SYM.CRD. -0.7093212 -0.0000814 + 36 SYM.CRD. 0.5603052 -0.0000195 + 37 SYM.CRD. -0.0289755 -0.0000400 + 38 SYM.CRD. 0.3478689 0.0000721 + 39 SYM.CRD. -1.4172318 -0.0001492 + 40 SYM.CRD. -0.5055150 -0.0000537 + 41 SYM.CRD. -0.2994082 0.0001025 + 42 SYM.CRD. 1.5841033 -0.0001068 + 43 SYM.CRD. 0.3028272 0.0001116 + 44 SYM.CRD. -0.1197977 0.0001013 + 45 SYM.CRD. 0.0349077 -0.0000748 + 46 SYM.CRD. 0.1645082 0.0000762 + 47 SYM.CRD. 0.0219874 -0.0000099 + 48 SYM.CRD. 0.5447300 -0.0000008 + 49 SYM.CRD. -0.5725801 0.0001854 + 50 SYM.CRD. -0.7355884 0.0000275 + 51 SYM.CRD. -1.4266459 0.0000363 + 52 SYM.CRD. 0.4692332 -0.0001258 + 53 SYM.CRD. 0.6901661 0.0001509 + 54 SYM.CRD. -0.0357907 -0.0001393 + 55 SYM.CRD. 0.2002800 0.0000269 + 56 SYM.CRD. 0.8858812 -0.0000792 + 57 SYM.CRD. 0.3558907 0.0001362 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004124 RMS GRADIENT = 0.0001413 + + NSERCH: 15 E= -648.1464458296 GRAD. MAX= 0.0004124 R.M.S.= 0.0001413 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000062464 + PREDICTED ENERGY CHANGE WAS -0.0000045676 RATIO= 1.368 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.009857 + RADIUS OF STEP TAKEN= 0.00986 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001672 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0937697661 -0.1985295482 0.3196215261 + CARBON 6.0 0.7966611343 2.0750815922 -0.6354849129 + CARBON 6.0 2.8347173498 0.9411473360 0.0164945645 + CARBON 6.0 2.1829138007 2.0832649522 -0.4670934456 + CARBON 6.0 -3.6439969390 0.9137244829 -0.0973075529 + CARBON 6.0 0.6942414210 -0.2327906392 0.1515876399 + CARBON 6.0 0.0582246038 0.9313946548 -0.3262048550 + OXYGEN 8.0 0.6407206060 -2.5163137890 0.9048267163 + OXYGEN 8.0 -1.9328719765 1.2104705317 1.6261204214 + OXYGEN 8.0 -1.3292600044 -1.5531594528 0.3058300053 + CARBON 6.0 0.0385233958 -1.5149512659 0.4901090017 + CARBON 6.0 -2.2593065800 1.0496035952 0.4563676289 + OXYGEN 8.0 -1.3246289610 0.9918636557 -0.5942422009 + HYDROGEN 1.0 -1.6572849674 -2.4378823533 0.5786004754 + HYDROGEN 1.0 2.5766561252 -1.0956149395 0.6890475797 + HYDROGEN 1.0 0.2687374077 2.9455480803 -1.0063676852 + HYDROGEN 1.0 3.9107381090 0.9400359261 0.1518636237 + HYDROGEN 1.0 2.7493897276 2.9771342201 -0.7071754951 + HYDROGEN 1.0 -3.7253271064 -0.0398480606 -0.6278216083 + HYDROGEN 1.0 -4.3705980410 0.9585448812 0.7141845106 + HYDROGEN 1.0 -3.8438904978 1.7106915991 -0.8212353450 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479060 1.0837052 + 2 STRETCH 1 6 2.6645061 1.4099960 + 3 STRETCH 1 3 2.6319159 1.3927500 + 4 STRETCH 2 7 2.6381566 1.3960525 + 5 STRETCH 2 4 2.6389393 1.3964667 + 6 STRETCH 2 16 2.0475156 1.0834987 + 7 STRETCH 3 4 2.6477333 1.4011202 + 8 STRETCH 3 17 2.0494134 1.0845030 + 9 STRETCH 4 18 2.0506241 1.0851436 + 10 STRETCH 5 20 2.0601284 1.0901731 + 11 STRETCH 5 12 2.8297893 1.4974601 + 12 STRETCH 5 21 2.0693884 1.0950733 + 13 STRETCH 5 19 2.0678131 1.0942396 + 14 STRETCH 6 11 2.7955804 1.4793575 + 15 STRETCH 6 7 2.6645341 1.4100108 + 16 STRETCH 7 13 2.6643022 1.4098881 + 17 STRETCH 8 11 2.3430767 1.2399029 + 18 STRETCH 9 12 2.3150179 1.2250548 + 19 STRETCH 10 14 1.8561099 0.9822111 + 20 STRETCH 10 11 2.6090882 1.3806701 + 21 STRETCH 12 13 2.6595751 1.4073866 + 22 BEND 1 3 17 2.0942067 119.9892055 + 23 BEND 1 3 4 2.0882380 119.6472231 + 24 BEND 1 6 11 2.0194400 115.7053877 + 25 BEND 1 6 7 2.0578723 117.9073983 + 26 BEND 2 7 13 2.0281220 116.2028297 + 27 BEND 2 4 3 2.0928268 119.9101419 + 28 BEND 2 7 6 2.1093320 120.8558225 + 29 BEND 2 4 18 2.0901958 119.7593989 + 30 BEND 3 1 6 2.1199899 121.4664733 + 31 BEND 3 1 15 2.1112412 120.9652111 + 32 BEND 3 4 18 2.1001503 120.3297462 + 33 BEND 4 3 17 2.1007344 120.3632157 + 34 BEND 4 2 16 2.1179332 121.3486356 + 35 BEND 4 2 7 2.0980524 120.2095499 + 36 BEND 5 12 13 1.9117382 109.5345293 + 37 BEND 5 12 9 2.2285815 127.6883147 + 38 BEND 6 11 8 2.1666578 124.1403477 + 39 BEND 6 7 13 2.1439159 122.8373336 + 40 BEND 6 1 15 2.0519375 117.5673603 + 41 BEND 6 11 10 2.0181162 115.6295437 + 42 BEND 7 13 12 2.1074111 120.7457612 + 43 BEND 7 6 11 2.2058278 126.3846232 + 44 BEND 7 2 16 2.0671993 118.4417973 + 45 BEND 8 11 10 2.0983729 120.2279086 + 46 BEND 9 12 13 2.1426834 122.7667183 + 47 BEND 11 10 14 1.8951639 108.5848935 + 48 BEND 12 5 19 1.9039911 109.0906529 + 49 BEND 12 5 21 1.9253618 110.3151026 + 50 BEND 12 5 20 1.9148991 109.7156389 + 51 BEND 19 5 21 1.8756403 107.4662721 + 52 BEND 19 5 20 1.9253571 110.3148334 + 53 BEND 20 5 21 1.9182475 109.9074867 + 54 TORSION 1 6 7 13 3.0861019 176.8206147 + 55 TORSION 1 3 4 18 -3.1411493 -179.9745971 + 56 TORSION 1 6 7 2 0.0117114 0.6710149 + 57 TORSION 1 3 4 2 0.0058173 0.3333047 + 58 TORSION 1 6 11 10 -3.1252224 -179.0620564 + 59 TORSION 1 6 11 8 0.0069406 0.3976681 + 60 TORSION 2 7 6 11 -3.1191791 -178.7157959 + 61 TORSION 2 4 3 17 -3.1395623 -179.8836690 + 62 TORSION 2 7 13 12 -1.9110161 -109.4931567 + 63 TORSION 3 1 6 7 -0.0082817 -0.4745063 + 64 TORSION 3 4 2 16 3.1400405 179.9110695 + 65 TORSION 3 4 2 7 -0.0023988 -0.1374407 + 66 TORSION 3 1 6 11 3.1237489 178.9776269 + 67 TORSION 4 2 7 13 -3.0852235 -176.7702881 + 68 TORSION 4 3 1 15 3.1348750 179.6151041 + 69 TORSION 4 2 7 6 -0.0065562 -0.3756448 + 70 TORSION 4 3 1 6 -0.0003601 -0.0206331 + 71 TORSION 5 12 13 7 -3.0049091 -172.1686081 + 72 TORSION 6 11 10 14 -3.1201720 -178.7726841 + 73 TORSION 6 7 13 12 1.2948703 74.1906055 + 74 TORSION 6 7 2 16 3.1342141 179.5772398 + 75 TORSION 6 1 3 17 -3.1381802 -179.8044814 + 76 TORSION 7 6 11 10 0.0058739 0.3365493 + 77 TORSION 7 6 11 8 3.1380370 179.7962738 + 78 TORSION 7 2 4 18 -3.1386484 -179.8313066 + 79 TORSION 7 6 1 15 3.1394606 179.8778449 + 80 TORSION 7 13 12 9 0.1557574 8.9242396 + 81 TORSION 8 11 10 14 0.0304534 1.7448523 + 82 TORSION 9 12 5 19 -2.1307749 -122.0844109 + 83 TORSION 9 12 5 21 2.0959357 120.0882698 + 84 TORSION 9 12 5 20 -0.0198000 -1.1344569 + 85 TORSION 11 6 1 15 -0.0116941 -0.6700219 + 86 TORSION 11 6 7 13 -0.0447886 -2.5661961 + 87 TORSION 13 12 5 19 1.0310856 59.0768506 + 88 TORSION 13 12 5 21 -1.0253891 -58.7504687 + 89 TORSION 13 12 5 20 -3.1411248 -179.9731955 + 90 TORSION 13 7 2 16 0.0555468 3.1825966 + 91 TORSION 15 1 3 17 -0.0029451 -0.1687442 + 92 TORSION 16 2 4 18 0.0037909 0.2172036 + 93 TORSION 17 3 4 18 -0.0033435 -0.1915708 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864003 * 1.3927500 * 2.4152543 * 5.8594288 + 2 CARB 2.7864003 * 0.0000000 2.4216848 * 1.3964667 * 4.6214532 + 3 CARB 1.3927500 * 2.4216848 * 0.0000000 1.4011202 * 6.4797717 + 4 CARB 2.4152543 * 1.3964667 * 1.4011202 * 0.0000000 5.9546163 + 5 CARB 5.8594288 4.6214532 6.4797717 5.9546163 0.0000000 + 6 CARB 1.4099960 * 2.4405424 * 2.4449985 * 2.8218833 * 4.4940803 + 7 CARB 2.4160432 * 1.3960525 * 2.7975793 * 2.4209418 * 3.7093329 + 8 OXYG 2.7974883 * 4.8453884 4.1900827 5.0414928 5.5792688 + 9 OXYG 4.4616213 3.6486658 5.0391803 4.6992560 2.4466734 * + 10 OXYG 3.6813510 4.3092630 4.8625085 5.1143287 3.4067643 + 11 CARB 2.4466446 * 3.8379774 3.7517238 4.2967205 4.4502225 + 12 CARB 4.5305419 3.4033345 5.1141305 4.6534458 1.4974601 * + 13 OXYG 3.7333139 2.3822119 * 4.2042518 3.6756197 2.3732926 * + 14 HYDR 4.3763207 5.2785129 5.6490609 6.0234023 3.9543829 + 15 HYDR 1.0837052 * 3.8698947 2.1603990 * 3.4054328 6.5842482 + 16 HYDR 3.8696530 1.0834987 * 3.4129346 2.1675839 * 4.5015761 + 17 HYDR 2.1507785 * 3.4067172 1.0845030 * 2.1622806 * 7.5588888 + 18 HYDR 3.4013218 2.1522053 * 2.1624573 * 1.0851436 * 6.7457388 + 19 HYDR 5.8978570 4.9921302 6.6642088 6.2801873 1.0942396 * + 20 HYDR 6.5789477 5.4560819 7.2390361 6.7534384 1.0901731 * + 21 HYDR 6.3405433 4.6585408 6.7747910 6.0486856 1.0950733 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4099960 * 2.4160432 * 2.7974883 * 4.4616213 3.6813510 + 2 CARB 2.4405424 * 1.3960525 * 4.8453884 3.6486658 4.3092630 + 3 CARB 2.4449985 * 2.7975793 * 4.1900827 5.0391803 4.8625085 + 4 CARB 2.8218833 * 2.4209418 * 5.0414928 4.6992560 5.1143287 + 5 CARB 4.4940803 3.7093329 5.5792688 2.4466734 * 3.4067643 + 6 CARB 0.0000000 1.4100108 * 2.4051427 * 3.3405051 2.4210994 * + 7 CARB 1.4100108 * 0.0000000 3.7069440 2.8024851 * 2.9150627 * + 8 OXYG 2.4051427 * 3.7069440 0.0000000 4.5861274 2.2731667 * + 9 OXYG 3.3405051 2.8024851 * 4.5861274 0.0000000 3.1217247 + 10 OXYG 2.4210994 * 2.9150627 * 2.2731667 * 3.1217247 0.0000000 + 11 CARB 1.4793575 * 2.5790240 * 1.2399029 * 3.5503304 1.3806701 * + 12 CARB 3.2343271 2.4489475 * 4.6181208 1.2250548 * 2.7680361 * + 13 OXYG 2.4762629 * 1.4098881 * 4.2915167 2.3125222 * 2.6994989 * + 14 HYDR 3.2518373 3.8876308 2.3223705 * 3.8057489 0.9822111 * + 15 HYDR 2.1393490 * 3.3885104 2.4109733 * 5.1509202 3.9512509 + 16 HYDR 3.4093623 2.1362938 * 5.7985318 3.8454612 4.9511441 + 17 HYDR 3.4236491 3.8820722 4.8172940 6.0327727 5.8049383 + 18 HYDR 3.9070099 3.4018464 6.1010661 5.5216796 6.1794113 + 19 HYDR 4.4919140 3.9178500 5.2482631 3.1394978 2.9837819 * + 20 HYDR 5.2333922 4.5494634 6.1011722 2.6148809 * 3.9654948 + 21 HYDR 5.0317143 4.0098455 6.3998907 3.1451174 4.2715766 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466446 * 4.5305419 3.7333139 4.3763207 1.0837052 * + 2 CARB 3.8379774 3.4033345 2.3822119 * 5.2785129 3.8698947 + 3 CARB 3.7517238 5.1141305 4.2042518 5.6490609 2.1603990 * + 4 CARB 4.2967205 4.6534458 3.6756197 6.0234023 3.4054328 + 5 CARB 4.4502225 1.4974601 * 2.3732926 * 3.9543829 6.5842482 + 6 CARB 1.4793575 * 3.2343271 2.4762629 * 3.2518373 2.1393490 * + 7 CARB 2.5790240 * 2.4489475 * 1.4098881 * 3.8876308 3.3885104 + 8 OXYG 1.2399029 * 4.6181208 4.2915167 2.3223705 * 2.4109733 * + 9 OXYG 3.5503304 1.2250548 * 2.3125222 * 3.8057489 5.1509202 + 10 OXYG 1.3806701 * 2.7680361 * 2.6994989 * 0.9822111 * 3.9512509 + 11 CARB 0.0000000 3.4435596 3.0525601 1.9327179 * 2.5802204 * + 12 CARB 3.4435596 0.0000000 1.4073866 * 3.5411762 5.2955300 + 13 OXYG 3.0525601 1.4073866 * 0.0000000 3.6399695 4.6069974 + 14 HYDR 1.9327179 * 3.5411762 3.6399695 0.0000000 4.4429875 + 15 HYDR 2.5802204 * 5.2955300 4.6069974 4.4429875 0.0000000 + 16 HYDR 4.7104666 3.4821267 2.5545150 * 5.9332124 4.9529709 + 17 HYDR 4.5973274 6.1785257 5.2885185 6.5265088 2.4924317 * + 18 HYDR 5.3815535 5.4914703 4.5333962 7.0989018 4.3088933 + 19 HYDR 4.1943139 2.1240498 * 2.6132180 * 3.3886311 6.5240923 + 20 HYDR 5.0605084 2.1289229 * 3.3152705 4.3492722 7.2446218 + 21 HYDR 5.2151255 2.1401432 * 2.6296232 * 4.8940219 7.1679655 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696530 2.1507785 * 3.4013218 5.8978570 6.5789477 + 2 CARB 1.0834987 * 3.4067172 2.1522053 * 4.9921302 5.4560819 + 3 CARB 3.4129346 1.0845030 * 2.1624573 * 6.6642088 7.2390361 + 4 CARB 2.1675839 * 2.1622806 * 1.0851436 * 6.2801873 6.7534384 + 5 CARB 4.5015761 7.5588888 6.7457388 1.0942396 * 1.0901731 * + 6 CARB 3.4093623 3.4236491 3.9070099 4.4919140 5.2333922 + 7 CARB 2.1362938 * 3.8820722 3.4018464 3.9178500 4.5494634 + 8 OXYG 5.7985318 4.8172940 6.1010661 5.2482631 6.1011722 + 9 OXYG 3.8454612 6.0327727 5.5216796 3.1394978 2.6148809 * + 10 OXYG 4.9511441 5.8049383 6.1794113 2.9837819 * 3.9654948 + 11 CARB 4.7104666 4.5973274 5.3815535 4.1943139 5.0605084 + 12 CARB 3.4821267 6.1785257 5.4914703 2.1240498 * 2.1289229 * + 13 OXYG 2.5545150 * 5.2885185 4.5333962 2.6132180 * 3.3152705 + 14 HYDR 5.9332124 6.5265088 7.0989018 3.3886311 4.3492722 + 15 HYDR 4.9529709 2.4924317 * 4.3088933 6.5240923 7.2446218 + 16 HYDR 0.0000000 4.3159875 2.4988296 * 5.0008438 5.3321586 + 17 HYDR 4.3159875 0.0000000 2.4972881 * 7.7380601 8.3004262 + 18 HYDR 2.4988296 * 2.4972881 * 0.0000000 7.1435591 7.5358605 + 19 HYDR 5.0008438 7.7380601 7.1435591 0.0000000 1.7928032 * + 20 HYDR 5.3321586 8.3004262 7.5358605 1.7928032 * 0.0000000 + 21 HYDR 4.2980057 7.8533494 6.7147770 1.7651785 * 1.7890388 * + + 21 HYDR + + 1 CARB 6.3405433 + 2 CARB 4.6585408 + 3 CARB 6.7747910 + 4 CARB 6.0486856 + 5 CARB 1.0950733 * + 6 CARB 5.0317143 + 7 CARB 4.0098455 + 8 OXYG 6.3998907 + 9 OXYG 3.1451174 + 10 OXYG 4.2715766 + 11 CARB 5.2151255 + 12 CARB 2.1401432 * + 13 OXYG 2.6296232 * + 14 HYDR 4.8940219 + 15 HYDR 7.1679655 + 16 HYDR 4.2980057 + 17 HYDR 7.8533494 + 18 HYDR 6.7147770 + 19 HYDR 1.7651785 * + 20 HYDR 1.7890388 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2099.2 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2099.2 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447758070 -648.1447758070 0.003859037 0.001144317 0.000000000 1.000000000 25761671 595387 + 2 1 0 -648.1448356339 -0.0000598268 0.002073883 0.000641582 0.000000000 1.000000000 23841848 727089 + 3 2 0 -648.1448299288 0.0000057051 0.001159952 0.001295620 0.000000000 1.000000000 22463079 768298 + 4 3 0 -648.1448390936 -0.0000091648 0.000335473 0.000149484 0.000000000 1.000000000 21861536 784933 + 5 4 0 -648.1448393317 -0.0000002381 0.000071259 0.000041602 0.000000000 1.000000000 19988817 832808 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464146840 -0.0015753523 0.003746012 0.001160456 25761673 595400 + 7 6 0 -648.1464466634 -0.0000319794 0.001963631 0.000694538 23767430 729677 + 8 7 0 -648.1464423112 0.0000043522 0.001097333 0.001212076 22402747 770130 + 9 8 0 -648.1464500486 -0.0000077374 0.000290922 0.000124199 21741419 788084 + 10 9 0 -648.1464502627 -0.0000002141 0.000054588 0.000035480 19950642 833766 + 11 10 0 -648.1464502819 -0.0000000192 0.000032652 0.000021861 18780929 860470 + 12 11 0 -648.1464502850 -0.0000000031 0.000011562 0.000011214 17366981 892704 + 13 12 0 -648.1464502857 -0.0000000007 0.000003508 0.000003332 15807152 926872 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464502857 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3216127292 + TOTAL ELECTRON NUMBER = 94.0000354731 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.93 TOTAL CPU TIME = 2199.1 ( 36.7 MIN) + TOTAL WALL CLOCK TIME= 2200.8 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2199.3 ( 36.7 MIN) + TOTAL WALL CLOCK TIME= 2201.0 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.06 TOTAL CPU TIME = 2229.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2231.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 2232.3 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 16 ENERGY= -648.1464503 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003937 -0.0001321 0.0003587 + 2 CARBON 6.0 -0.0002246 -0.0001355 -0.0001503 + 3 CARBON 6.0 0.0001087 -0.0000040 0.0000561 + 4 CARBON 6.0 -0.0000038 0.0000536 -0.0000638 + 5 CARBON 6.0 -0.0002871 -0.0000623 0.0004247 + 6 CARBON 6.0 0.0001319 0.0001216 -0.0003017 + 7 CARBON 6.0 0.0003309 -0.0001692 0.0001366 + 8 OXYGEN 8.0 -0.0000376 0.0000007 -0.0001928 + 9 OXYGEN 8.0 0.0000258 0.0002925 0.0000359 + 10 OXYGEN 8.0 -0.0000546 -0.0000162 0.0000168 + 11 CARBON 6.0 0.0000116 -0.0001200 0.0000198 + 12 CARBON 6.0 0.0001146 -0.0001472 -0.0000535 + 13 OXYGEN 8.0 -0.0001790 0.0001178 -0.0000475 + 14 HYDROGEN 1.0 -0.0000410 0.0000411 0.0001372 + 15 HYDROGEN 1.0 0.0001687 0.0000990 -0.0000481 + 16 HYDROGEN 1.0 0.0000969 0.0000522 0.0000317 + 17 HYDROGEN 1.0 0.0000116 -0.0000319 -0.0001240 + 18 HYDROGEN 1.0 0.0000358 0.0000036 0.0001113 + 19 HYDROGEN 1.0 0.0000809 0.0001152 -0.0002201 + 20 HYDROGEN 1.0 0.0000323 -0.0000129 -0.0000042 + 21 HYDROGEN 1.0 0.0000717 -0.0000659 -0.0001227 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6170153 -0.0000653 + 2 SYM.CRD. 1.1651845 0.0000535 + 3 SYM.CRD. 0.0406045 0.0002342 + 4 SYM.CRD. -1.1754422 0.0003176 + 5 SYM.CRD. 1.4012884 -0.0000419 + 6 SYM.CRD. -2.8979267 -0.0002546 + 7 SYM.CRD. 0.9564333 -0.0001578 + 8 SYM.CRD. 0.0866293 0.0000420 + 9 SYM.CRD. 1.4967328 0.0000468 + 10 SYM.CRD. 0.8349942 0.0000813 + 11 SYM.CRD. 0.2633075 0.0000286 + 12 SYM.CRD. -0.3802228 -0.0002141 + 13 SYM.CRD. -2.8148240 0.0000295 + 14 SYM.CRD. 0.2612194 0.0000424 + 15 SYM.CRD. 1.4087701 0.0000565 + 16 SYM.CRD. 1.7663914 -0.0000427 + 17 SYM.CRD. 1.3831785 -0.0001849 + 18 SYM.CRD. -1.2172925 0.0000947 + 19 SYM.CRD. -0.0571541 -0.0000852 + 20 SYM.CRD. -1.6979310 0.0000812 + 21 SYM.CRD. -1.1376612 -0.0000733 + 22 SYM.CRD. -0.3722646 0.0000840 + 23 SYM.CRD. -1.7990786 -0.0000597 + 24 SYM.CRD. 0.7438516 0.0000483 + 25 SYM.CRD. -0.1760260 -0.0001542 + 26 SYM.CRD. -0.3372817 0.0000216 + 27 SYM.CRD. 1.3957307 0.0001233 + 28 SYM.CRD. 0.2331304 -0.0001643 + 29 SYM.CRD. -0.5112351 -0.0000585 + 30 SYM.CRD. -1.4863043 0.0001067 + 31 SYM.CRD. 0.2343396 0.0000043 + 32 SYM.CRD. -0.4268795 -0.0000173 + 33 SYM.CRD. 0.3696976 -0.0000130 + 34 SYM.CRD. 0.0207437 0.0000942 + 35 SYM.CRD. -0.6567527 -0.0001348 + 36 SYM.CRD. 0.5671367 -0.0000419 + 37 SYM.CRD. -0.0252172 0.0000160 + 38 SYM.CRD. 0.2894156 0.0000967 + 39 SYM.CRD. -0.8793771 -0.0000532 + 40 SYM.CRD. -0.2841092 -0.0000376 + 41 SYM.CRD. -0.1906315 0.0000091 + 42 SYM.CRD. 0.9961023 -0.0000323 + 43 SYM.CRD. 0.2640839 -0.0001389 + 44 SYM.CRD. -0.1068669 -0.0001257 + 45 SYM.CRD. 0.0482713 0.0001725 + 46 SYM.CRD. 0.1314171 0.0002266 + 47 SYM.CRD. 0.0126516 -0.0000577 + 48 SYM.CRD. 0.6045571 0.0000242 + 49 SYM.CRD. -0.4729396 0.0000819 + 50 SYM.CRD. -0.4100854 0.0000190 + 51 SYM.CRD. -0.6807777 0.0001142 + 52 SYM.CRD. 0.4786695 -0.0001336 + 53 SYM.CRD. 0.4926485 0.0002366 + 54 SYM.CRD. -0.1272092 -0.0000939 + 55 SYM.CRD. 0.7247377 0.0000257 + 56 SYM.CRD. 0.6074604 -0.0000444 + 57 SYM.CRD. 0.4617554 0.0000930 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004022 RMS GRADIENT = 0.0001475 + + NSERCH: 16 E= -648.1464502857 GRAD. MAX= 0.0004022 R.M.S.= 0.0001475 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000044561 + PREDICTED ENERGY CHANGE WAS -0.0000029681 RATIO= 1.501 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.016731 + RADIUS OF STEP TAKEN= 0.01673 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004760 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926566467 -0.1972183587 0.3217485309 + CARBON 6.0 0.7968575761 2.0745118731 -0.6391643916 + CARBON 6.0 2.8343066563 0.9419558639 0.0168614290 + CARBON 6.0 2.1833887755 2.0827093771 -0.4702969300 + CARBON 6.0 -3.6440832673 0.9190277362 -0.0960448379 + CARBON 6.0 0.6935653276 -0.2316350525 0.1531274272 + CARBON 6.0 0.0582146837 0.9321008726 -0.3273386587 + OXYGEN 8.0 0.6394165664 -2.5135508951 0.9109373047 + OXYGEN 8.0 -1.9309335634 1.2005716695 1.6276865828 + OXYGEN 8.0 -1.3286209858 -1.5545347968 0.2994933660 + CARBON 6.0 0.0378583824 -1.5140786334 0.4909919564 + CARBON 6.0 -2.2584192842 1.0481199151 0.4571178373 + OXYGEN 8.0 -1.3249379365 0.9934674925 -0.5941728281 + HYDROGEN 1.0 -1.6567420685 -2.4398995656 0.5697369928 + HYDROGEN 1.0 2.5766549854 -1.0926849556 0.6935913196 + HYDROGEN 1.0 0.2704313341 2.9446892573 -1.0127862305 + HYDROGEN 1.0 3.9100584297 0.9404184308 0.1542832687 + HYDROGEN 1.0 2.7500033069 2.9757516164 -0.7130887825 + HYDROGEN 1.0 -3.7286091386 -0.0316811113 -0.6311998236 + HYDROGEN 1.0 -4.3694227906 0.9614896389 0.7167012476 + HYDROGEN 1.0 -3.8425604860 1.7202747573 -0.8155659663 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0478753 1.0836890 + 2 STRETCH 1 6 2.6638261 1.4096362 + 3 STRETCH 1 3 2.6325713 1.3930968 + 4 STRETCH 2 7 2.6374588 1.3956832 + 5 STRETCH 2 4 2.6395706 1.3968007 + 6 STRETCH 2 16 2.0474783 1.0834789 + 7 STRETCH 3 4 2.6471924 1.4008340 + 8 STRETCH 3 17 2.0493980 1.0844948 + 9 STRETCH 4 18 2.0506134 1.0851379 + 10 STRETCH 5 20 2.0601278 1.0901728 + 11 STRETCH 5 12 2.8299985 1.4975708 + 12 STRETCH 5 21 2.0693152 1.0950345 + 13 STRETCH 5 19 2.0678324 1.0942499 + 14 STRETCH 6 11 2.7957508 1.4794477 + 15 STRETCH 6 7 2.6649823 1.4102480 + 16 STRETCH 7 13 2.6644986 1.4099920 + 17 STRETCH 8 11 2.3429334 1.2398271 + 18 STRETCH 9 12 2.3149873 1.2250386 + 19 STRETCH 10 14 1.8559436 0.9821231 + 20 STRETCH 10 11 2.6086257 1.3804254 + 21 STRETCH 12 13 2.6588024 1.4069777 + 22 BEND 1 3 17 2.0934619 119.9465289 + 23 BEND 1 3 4 2.0882189 119.6461277 + 24 BEND 1 6 11 2.0194373 115.7052327 + 25 BEND 1 6 7 2.0575517 117.8890285 + 26 BEND 2 7 13 2.0277916 116.1839025 + 27 BEND 2 4 3 2.0926780 119.9016170 + 28 BEND 2 7 6 2.1096335 120.8730939 + 29 BEND 2 4 18 2.0898979 119.7423290 + 30 BEND 3 1 6 2.1201992 121.4784681 + 31 BEND 3 1 15 2.1095013 120.8655195 + 32 BEND 3 4 18 2.1005976 120.3553764 + 33 BEND 4 3 17 2.1014993 120.4070404 + 34 BEND 4 2 16 2.1167931 121.2833129 + 35 BEND 4 2 7 2.0980200 120.2076905 + 36 BEND 5 12 13 1.9119181 109.5448394 + 37 BEND 5 12 9 2.2281545 127.6638475 + 38 BEND 6 11 8 2.1665122 124.1320037 + 39 BEND 6 7 13 2.1440140 122.8429561 + 40 BEND 6 1 15 2.0534715 117.6552476 + 41 BEND 6 11 10 2.0180120 115.6235710 + 42 BEND 7 13 12 2.1072877 120.7386922 + 43 BEND 7 6 11 2.2061272 126.4017786 + 44 BEND 7 2 16 2.0683716 118.5089615 + 45 BEND 8 11 10 2.0986214 120.2421516 + 46 BEND 9 12 13 2.1429528 122.7821520 + 47 BEND 11 10 14 1.8954350 108.6004248 + 48 BEND 12 5 19 1.9039371 109.0875630 + 49 BEND 12 5 21 1.9255295 110.3247121 + 50 BEND 12 5 20 1.9144110 109.6876677 + 51 BEND 19 5 21 1.8758813 107.4800822 + 52 BEND 19 5 20 1.9252207 110.3070215 + 53 BEND 20 5 21 1.9185311 109.9237327 + 54 TORSION 1 6 7 13 3.0880842 176.9341894 + 55 TORSION 1 3 4 18 -3.1397445 -179.8941080 + 56 TORSION 1 6 7 2 0.0124133 0.7112277 + 57 TORSION 1 3 4 2 0.0070879 0.4061041 + 58 TORSION 1 6 11 10 -3.1195776 -178.7386282 + 59 TORSION 1 6 11 8 0.0124303 0.7122027 + 60 TORSION 2 7 6 11 -3.1159473 -178.5306269 + 61 TORSION 2 4 3 17 -3.1380012 -179.7942237 + 62 TORSION 2 7 13 12 -1.9156382 -109.7579819 + 63 TORSION 3 1 6 7 -0.0082140 -0.4706282 + 64 TORSION 3 4 2 16 3.1398833 179.9020631 + 65 TORSION 3 4 2 7 -0.0029161 -0.1670793 + 66 TORSION 3 1 6 11 3.1215588 178.8521425 + 67 TORSION 4 2 7 13 -3.0869189 -176.8674241 + 68 TORSION 4 3 1 15 3.1345003 179.5936386 + 69 TORSION 4 2 7 6 -0.0070389 -0.4033005 + 70 TORSION 4 3 1 6 -0.0014089 -0.0807225 + 71 TORSION 5 12 13 7 -3.0084944 -172.3740306 + 72 TORSION 6 11 10 14 -3.1231849 -178.9453131 + 73 TORSION 6 7 13 12 1.2890018 73.8543624 + 74 TORSION 6 7 2 16 3.1333801 179.5294559 + 75 TORSION 6 1 3 17 -3.1395215 -179.8813288 + 76 TORSION 7 6 11 10 0.0090353 0.5176846 + 77 TORSION 7 6 11 8 3.1410431 179.9685155 + 78 TORSION 7 2 4 18 -3.1393014 -179.8687198 + 79 TORSION 7 6 1 15 3.1388864 179.8449437 + 80 TORSION 7 13 12 9 0.1509727 8.6500977 + 81 TORSION 8 11 10 14 0.0275914 1.5808707 + 82 TORSION 9 12 5 19 -2.1290620 -121.9862667 + 83 TORSION 9 12 5 21 2.0972893 120.1658230 + 84 TORSION 9 12 5 20 -0.0185901 -1.0651320 + 85 TORSION 11 6 1 15 -0.0145261 -0.8322856 + 86 TORSION 11 6 7 13 -0.0402764 -2.3076652 + 87 TORSION 13 12 5 19 1.0315145 59.1014249 + 88 TORSION 13 12 5 21 -1.0253196 -58.7464854 + 89 TORSION 13 12 5 20 -3.1411989 -179.9774404 + 90 TORSION 13 7 2 16 0.0535001 3.0653323 + 91 TORSION 15 1 3 17 -0.0036123 -0.2069677 + 92 TORSION 16 2 4 18 0.0034980 0.2004227 + 93 TORSION 17 3 4 18 -0.0016482 -0.0944357 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862532 * 1.3930968 * 2.4152927 * 5.8592441 + 2 CARB 2.7862532 * 0.0000000 2.4216217 * 1.3968007 * 4.6208309 + 3 CARB 1.3930968 * 2.4216217 * 0.0000000 1.4008340 * 6.4794143 + 4 CARB 2.4152927 * 1.3968007 * 1.4008340 * 0.0000000 5.9542968 + 5 CARB 5.8592441 4.6208309 6.4794143 5.9542968 0.0000000 + 6 CARB 1.4096362 * 2.4406371 * 2.4451293 * 2.8221308 * 4.4945864 + 7 CARB 2.4157049 * 1.3956832 * 2.7973662 * 2.4208887 * 3.7095388 + 8 OXYG 2.7972212 * 4.8454022 4.1901600 5.0415540 5.5807688 + 9 OXYG 4.4551733 3.6528385 5.0367801 4.7018454 2.4465075 * + 10 OXYG 3.6807532 4.3091434 4.8623362 5.1143264 3.4112062 + 11 CARB 2.4464178 * 3.8381395 3.7519366 4.2970060 4.4521133 + 12 CARB 4.5278090 3.4044136 5.1128225 4.6540447 1.4975708 * + 13 OXYG 3.7331753 2.3817425 * 4.2042041 3.6756155 2.3732062 * + 14 HYDR 4.3759694 5.2783998 5.6490828 6.0234763 3.9591897 + 15 HYDR 1.0836890 * 3.8697613 2.1596553 * 3.4047648 6.5854459 + 16 HYDR 3.8695053 1.0834789 * 3.4124144 2.1671895 * 4.5019045 + 17 HYDR 2.1506304 * 3.4070143 1.0844948 * 2.1624794 * 7.5583185 + 18 HYDR 3.4015778 2.1523188 * 2.1624661 * 1.0851379 * 6.7450129 + 19 HYDR 5.9010718 4.9915891 6.6663195 6.2807847 1.0942499 * + 20 HYDR 6.5770102 5.4559731 7.2376706 6.7531798 1.0901728 * + 21 HYDR 6.3401157 4.6562647 6.7734238 6.0467044 1.0950345 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4096362 * 2.4157049 * 2.7972212 * 4.4551733 3.6807532 + 2 CARB 2.4406371 * 1.3956832 * 4.8454022 3.6528385 4.3091434 + 3 CARB 2.4451293 * 2.7973662 * 4.1901600 5.0367801 4.8623362 + 4 CARB 2.8221308 * 2.4208887 * 5.0415540 4.7018454 5.1143264 + 5 CARB 4.4945864 3.7095388 5.5807688 2.4465075 * 3.4112062 + 6 CARB 0.0000000 1.4102480 * 2.4050671 * 3.3336969 2.4208933 * + 7 CARB 1.4102480 * 0.0000000 3.7072414 2.8019477 * 2.9154054 * + 8 OXYG 2.4050671 * 3.7072414 0.0000000 4.5733069 2.2730480 * + 9 OXYG 3.3336969 2.8019477 * 4.5733069 0.0000000 3.1172888 + 10 OXYG 2.4208933 * 2.9154054 * 2.2730480 * 3.1172888 0.0000000 + 11 CARB 1.4794477 * 2.5795103 * 1.2398271 * 3.5408393 1.3804254 * + 12 CARB 3.2317791 2.4485966 * 4.6139900 1.2250386 * 2.7682453 * + 13 OXYG 2.4766286 * 1.4099920 * 4.2922282 2.3123110 * 2.7001793 * + 14 HYDR 3.2517596 3.8879568 2.3225388 * 3.8009827 0.9821231 * + 15 HYDR 2.1399848 * 3.3888932 2.4122587 * 5.1429480 3.9521891 + 16 HYDR 3.4099022 2.1366765 * 5.7990730 3.8548736 4.9519757 + 17 HYDR 3.4233812 3.8818461 4.8165888 6.0295758 5.8042777 + 18 HYDR 3.9072493 3.4016228 6.1011867 5.5264512 6.1793198 + 19 HYDR 4.4956399 3.9193420 5.2552367 3.1388935 2.9908554 * + 20 HYDR 5.2321134 4.5491600 6.0993529 2.6140551 * 3.9687425 + 21 HYDR 5.0323708 4.0094427 6.4026722 3.1454557 4.2764035 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464178 * 4.5278090 3.7331753 4.3759694 1.0836890 * + 2 CARB 3.8381395 3.4044136 2.3817425 * 5.2783998 3.8697613 + 3 CARB 3.7519366 5.1128225 4.2042041 5.6490828 2.1596553 * + 4 CARB 4.2970060 4.6540447 3.6756155 6.0234763 3.4047648 + 5 CARB 4.4521133 1.4975708 * 2.3732062 * 3.9591897 6.5854459 + 6 CARB 1.4794477 * 3.2317791 2.4766286 * 3.2517596 2.1399848 * + 7 CARB 2.5795103 * 2.4485966 * 1.4099920 * 3.8879568 3.3888932 + 8 OXYG 1.2398271 * 4.6139900 4.2922282 2.3225388 * 2.4122587 * + 9 OXYG 3.5408393 1.2250386 * 2.3123110 * 3.8009827 5.1429480 + 10 OXYG 1.3804254 * 2.7682453 * 2.7001793 * 0.9821231 * 3.9521891 + 11 CARB 0.0000000 3.4407703 3.0532907 1.9326189 * 2.5814932 * + 12 CARB 3.4407703 0.0000000 1.4069777 * 3.5413244 5.2931001 + 13 OXYG 3.0532907 1.4069777 * 0.0000000 3.6404381 4.6079058 + 14 HYDR 1.9326189 * 3.5413244 3.6404381 0.0000000 4.4443197 + 15 HYDR 2.5814932 * 5.2931001 4.6079058 4.4443197 0.0000000 + 16 HYDR 4.7112684 3.4860692 2.5549377 * 5.9339847 4.9528560 + 17 HYDR 4.5969405 6.1768459 5.2884958 6.5259803 2.4904472 * + 18 HYDR 5.3818320 5.4926719 4.5330715 7.0988960 4.3082450 + 19 HYDR 4.2003684 2.1241148 * 2.6134146 * 3.3962330 6.5297133 + 20 HYDR 5.0599911 2.1286672 * 3.3148607 4.3531234 7.2434911 + 21 HYDR 5.2178335 2.1403316 * 2.6297694 * 4.8993792 7.1691440 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695053 2.1506304 * 3.4015778 5.9010718 6.5770102 + 2 CARB 1.0834789 * 3.4070143 2.1523188 * 4.9915891 5.4559731 + 3 CARB 3.4124144 1.0844948 * 2.1624661 * 6.6663195 7.2376706 + 4 CARB 2.1671895 * 2.1624794 * 1.0851379 * 6.2807847 6.7531798 + 5 CARB 4.5019045 7.5583185 6.7450129 1.0942499 * 1.0901728 * + 6 CARB 3.4099022 3.4233812 3.9072493 4.4956399 5.2321134 + 7 CARB 2.1366765 * 3.8818461 3.4016228 3.9193420 4.5491600 + 8 OXYG 5.7990730 4.8165888 6.1011867 5.2552367 6.0993529 + 9 OXYG 3.8548736 6.0295758 5.5264512 3.1388935 2.6140551 * + 10 OXYG 4.9519757 5.8042777 6.1793198 2.9908554 * 3.9687425 + 11 CARB 4.7112684 4.5969405 5.3818320 4.2003684 5.0599911 + 12 CARB 3.4860692 6.1768459 5.4926719 2.1241148 * 2.1286672 * + 13 OXYG 2.5549377 * 5.2884958 4.5330715 2.6134146 * 3.3148607 + 14 HYDR 5.9339847 6.5259803 7.0988960 3.3962330 4.3531234 + 15 HYDR 4.9528560 2.4904472 * 4.3082450 6.5297133 7.2434911 + 16 HYDR 0.0000000 4.3157894 2.4978112 * 4.9996713 5.3340842 + 17 HYDR 4.3157894 0.0000000 2.4981280 * 7.7402328 8.2985883 + 18 HYDR 2.4978112 * 2.4981280 * 0.0000000 7.1430929 7.5357666 + 19 HYDR 4.9996713 7.7402328 7.1430929 0.0000000 1.7927263 * + 20 HYDR 5.3340842 8.2985883 7.5357666 1.7927263 * 0.0000000 + 21 HYDR 4.2959037 7.8518713 6.7118270 1.7653116 * 1.7891846 * + + 21 HYDR + + 1 CARB 6.3401157 + 2 CARB 4.6562647 + 3 CARB 6.7734238 + 4 CARB 6.0467044 + 5 CARB 1.0950345 * + 6 CARB 5.0323708 + 7 CARB 4.0094427 + 8 OXYG 6.4026722 + 9 OXYG 3.1454557 + 10 OXYG 4.2764035 + 11 CARB 5.2178335 + 12 CARB 2.1403316 * + 13 OXYG 2.6297694 * + 14 HYDR 4.8993792 + 15 HYDR 7.1691440 + 16 HYDR 4.2959037 + 17 HYDR 7.8518713 + 18 HYDR 6.7118270 + 19 HYDR 1.7653116 * + 20 HYDR 1.7891846 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2232.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2232.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447244500 -648.1447244500 0.004438036 0.002114744 0.000000000 1.000000000 25766208 595389 + 2 1 0 -648.1448466903 -0.0001222402 0.002157004 0.000621147 0.000000000 1.000000000 23935680 724382 + 3 2 0 -648.1448397521 0.0000069382 0.001314839 0.001408396 0.000000000 1.000000000 22549089 765771 + 4 3 0 -648.1448506684 -0.0000109163 0.000372552 0.000169552 0.000000000 1.000000000 21969332 782078 + 5 4 0 -648.1448509117 -0.0000002432 0.000099192 0.000055489 0.000000000 1.000000000 20100970 830357 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464211392 -0.0015702275 0.003721231 0.001166962 25766175 595408 + 7 6 0 -648.1464529167 -0.0000317775 0.001971958 0.000703447 23771182 729731 + 8 7 0 -648.1464485456 0.0000043710 0.001108789 0.001218116 22412547 770052 + 9 8 0 -648.1464563770 -0.0000078314 0.000290603 0.000124412 21756917 787884 + 10 9 0 -648.1464565954 -0.0000002184 0.000054481 0.000034895 19956970 833716 + 11 10 0 -648.1464566141 -0.0000000187 0.000032525 0.000022024 18777516 860568 + 12 11 0 -648.1464566172 -0.0000000031 0.000011413 0.000011130 17363342 892880 + 13 12 0 -648.1464566179 -0.0000000007 0.000003496 0.000003302 15806650 926818 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464566179 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219155441 + TOTAL ELECTRON NUMBER = 94.0000422734 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.96 TOTAL CPU TIME = 2332.4 ( 38.9 MIN) + TOTAL WALL CLOCK TIME= 2334.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 2332.6 ( 38.9 MIN) + TOTAL WALL CLOCK TIME= 2334.4 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.18 TOTAL CPU TIME = 2362.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2364.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 2365.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.5 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 17 ENERGY= -648.1464566 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008117 -0.0003980 0.0002662 + 2 CARBON 6.0 -0.0006468 -0.0003257 -0.0000882 + 3 CARBON 6.0 0.0001933 0.0002428 -0.0000331 + 4 CARBON 6.0 0.0002022 -0.0000040 -0.0000100 + 5 CARBON 6.0 -0.0003401 -0.0000493 0.0003457 + 6 CARBON 6.0 0.0002183 0.0001324 -0.0000723 + 7 CARBON 6.0 0.0005160 0.0000915 0.0000008 + 8 OXYGEN 8.0 -0.0000794 0.0001114 -0.0001632 + 9 OXYGEN 8.0 -0.0000199 0.0002087 -0.0000387 + 10 OXYGEN 8.0 0.0000435 -0.0000370 0.0001600 + 11 CARBON 6.0 -0.0000387 -0.0003064 -0.0001359 + 12 CARBON 6.0 0.0002926 -0.0000239 -0.0000851 + 13 OXYGEN 8.0 -0.0003028 0.0000395 0.0000922 + 14 HYDROGEN 1.0 -0.0000158 0.0000820 0.0000564 + 15 HYDROGEN 1.0 0.0003282 0.0001962 -0.0000351 + 16 HYDROGEN 1.0 0.0002152 0.0000986 -0.0000021 + 17 HYDROGEN 1.0 -0.0000012 -0.0000801 -0.0000525 + 18 HYDROGEN 1.0 0.0000189 0.0000016 0.0000751 + 19 HYDROGEN 1.0 0.0000910 0.0001115 -0.0001980 + 20 HYDROGEN 1.0 0.0000594 -0.0000271 0.0000254 + 21 HYDROGEN 1.0 0.0000777 -0.0000646 -0.0001076 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6173559 -0.0000279 + 2 SYM.CRD. 1.1638641 -0.0000227 + 3 SYM.CRD. 0.0390602 0.0002147 + 4 SYM.CRD. -1.1784116 0.0002483 + 5 SYM.CRD. 1.4023470 -0.0001025 + 6 SYM.CRD. -2.8948908 -0.0002503 + 7 SYM.CRD. 0.9611144 -0.0001554 + 8 SYM.CRD. 0.0859865 -0.0000214 + 9 SYM.CRD. 1.4967680 0.0000402 + 10 SYM.CRD. 0.8349142 0.0000295 + 11 SYM.CRD. 0.2630552 -0.0000554 + 12 SYM.CRD. -0.3791243 -0.0002118 + 13 SYM.CRD. -2.8139207 0.0001221 + 14 SYM.CRD. 0.2616224 0.0001110 + 15 SYM.CRD. 1.4093455 0.0000984 + 16 SYM.CRD. 1.7658526 -0.0001340 + 17 SYM.CRD. 1.3844283 -0.0001955 + 18 SYM.CRD. -1.2186988 0.0001496 + 19 SYM.CRD. -0.0567094 -0.0000499 + 20 SYM.CRD. -1.6991788 0.0001048 + 21 SYM.CRD. -1.1379094 -0.0001172 + 22 SYM.CRD. -0.3734119 0.0000212 + 23 SYM.CRD. -1.7989233 -0.0000192 + 24 SYM.CRD. 0.7432623 0.0000858 + 25 SYM.CRD. -0.1760307 -0.0001651 + 26 SYM.CRD. -0.3374387 0.0000136 + 27 SYM.CRD. 1.3937819 0.0000497 + 28 SYM.CRD. 0.2341857 -0.0002183 + 29 SYM.CRD. -0.5102101 0.0001274 + 30 SYM.CRD. -1.4863542 0.0000946 + 31 SYM.CRD. 0.2328769 -0.0001052 + 32 SYM.CRD. -0.4268212 -0.0000689 + 33 SYM.CRD. 0.3701826 -0.0000054 + 34 SYM.CRD. 0.0209834 0.0000899 + 35 SYM.CRD. -0.6560669 -0.0000894 + 36 SYM.CRD. 0.5675916 -0.0000795 + 37 SYM.CRD. -0.0250468 0.0000146 + 38 SYM.CRD. 0.2895060 0.0001263 + 39 SYM.CRD. -0.8786102 -0.0000224 + 40 SYM.CRD. -0.2840579 -0.0000464 + 41 SYM.CRD. -0.1907536 -0.0001172 + 42 SYM.CRD. 0.9970210 0.0000374 + 43 SYM.CRD. 0.2633463 -0.0004113 + 44 SYM.CRD. -0.1077225 -0.0002933 + 45 SYM.CRD. 0.0491332 0.0004425 + 46 SYM.CRD. 0.1316330 0.0002944 + 47 SYM.CRD. 0.0126414 -0.0000616 + 48 SYM.CRD. 0.6043575 0.0000681 + 49 SYM.CRD. -0.4739271 -0.0000424 + 50 SYM.CRD. -0.4098750 0.0000091 + 51 SYM.CRD. -0.6799285 0.0001652 + 52 SYM.CRD. 0.4790517 -0.0000891 + 53 SYM.CRD. 0.4923965 0.0002129 + 54 SYM.CRD. -0.1263898 -0.0000172 + 55 SYM.CRD. 0.7242814 0.0000266 + 56 SYM.CRD. 0.6094405 0.0000097 + 57 SYM.CRD. 0.4599398 0.0000207 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0008087 RMS GRADIENT = 0.0002133 + + NSERCH: 17 E= -648.1464566179 GRAD. MAX= 0.0008087 R.M.S.= 0.0002133 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000063322 + PREDICTED ENERGY CHANGE WAS -0.0000041826 RATIO= 1.514 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.027681 + RADIUS OF STEP TAKEN= 0.02768 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016910 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0913807973 -0.1949969270 0.3247533995 + CARBON 6.0 0.7980932372 2.0739699723 -0.6452455610 + CARBON 6.0 2.8342900264 0.9427164103 0.0165078848 + CARBON 6.0 2.1848463552 2.0815718737 -0.4763047890 + CARBON 6.0 -3.6438979057 0.9268461063 -0.0949434976 + CARBON 6.0 0.6925274747 -0.2291104784 0.1557188703 + CARBON 6.0 0.0583258920 0.9337623041 -0.3290173230 + OXYGEN 8.0 0.6362109349 -2.5083519300 0.9212682317 + OXYGEN 8.0 -1.9285194100 1.1808833204 1.6306936574 + OXYGEN 8.0 -1.3281481702 -1.5548828731 0.2901381921 + CARBON 6.0 0.0363544787 -1.5113829306 0.4931576227 + CARBON 6.0 -2.2572592878 1.0442433252 0.4584391938 + OXYGEN 8.0 -1.3249652515 0.9973172857 -0.5939174082 + HYDROGEN 1.0 -1.6567122952 -2.4411741971 0.5567779244 + HYDROGEN 1.0 2.5749024570 -1.0890941509 0.7005195019 + HYDROGEN 1.0 0.2730588680 2.9431941180 -1.0230314901 + HYDROGEN 1.0 3.9097087287 0.9406267827 0.1564897600 + HYDROGEN 1.0 2.7519171316 2.9730124337 -0.7238677840 + HYDROGEN 1.0 -3.7332667554 -0.0183244611 -0.6390971959 + HYDROGEN 1.0 -4.3679833525 0.9638025929 0.7192269453 + HYDROGEN 1.0 -3.8400777482 1.7363141991 -0.8057377118 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0478939 1.0836989 + 2 STRETCH 1 6 2.6634594 1.4094421 + 3 STRETCH 1 3 2.6329797 1.3933130 + 4 STRETCH 2 7 2.6370512 1.3954675 + 5 STRETCH 2 4 2.6399972 1.3970265 + 6 STRETCH 2 16 2.0474847 1.0834823 + 7 STRETCH 3 4 2.6467184 1.4005832 + 8 STRETCH 3 17 2.0493943 1.0844928 + 9 STRETCH 4 18 2.0506122 1.0851373 + 10 STRETCH 5 20 2.0601819 1.0902014 + 11 STRETCH 5 12 2.8300381 1.4975918 + 12 STRETCH 5 21 2.0691883 1.0949674 + 13 STRETCH 5 19 2.0678796 1.0942748 + 14 STRETCH 6 11 2.7956774 1.4794089 + 15 STRETCH 6 7 2.6654208 1.4104800 + 16 STRETCH 7 13 2.6642494 1.4098602 + 17 STRETCH 8 11 2.3428439 1.2397797 + 18 STRETCH 9 12 2.3151426 1.2251208 + 19 STRETCH 10 14 1.8559413 0.9821219 + 20 STRETCH 10 11 2.6082166 1.3802089 + 21 STRETCH 12 13 2.6582935 1.4067084 + 22 BEND 1 3 17 2.0927860 119.9078043 + 23 BEND 1 3 4 2.0881314 119.6411186 + 24 BEND 1 6 11 2.0195341 115.7107790 + 25 BEND 1 6 7 2.0572780 117.8733486 + 26 BEND 2 7 13 2.0271970 116.1498334 + 27 BEND 2 4 3 2.0925612 119.8949270 + 28 BEND 2 7 6 2.1096588 120.8745472 + 29 BEND 2 4 18 2.0893429 119.7105325 + 30 BEND 3 1 6 2.1204848 121.4948270 + 31 BEND 3 1 15 2.1088915 120.8305798 + 32 BEND 3 4 18 2.1012703 120.3939170 + 33 BEND 4 3 17 2.1022640 120.4508537 + 34 BEND 4 2 16 2.1162626 121.2529132 + 35 BEND 4 2 7 2.0981699 120.2162779 + 36 BEND 5 12 13 1.9119753 109.5481161 + 37 BEND 5 12 9 2.2278231 127.6448588 + 38 BEND 6 11 8 2.1665769 124.1357105 + 39 BEND 6 7 13 2.1446820 122.8812247 + 40 BEND 6 1 15 2.0537998 117.6740633 + 41 BEND 6 11 10 2.0177901 115.6108583 + 42 BEND 7 13 12 2.1073788 120.7439112 + 43 BEND 7 6 11 2.2062565 126.4091847 + 44 BEND 7 2 16 2.0687513 118.5307191 + 45 BEND 8 11 10 2.0987700 120.2506616 + 46 BEND 9 12 13 2.1432548 122.7994534 + 47 BEND 11 10 14 1.8957290 108.6172689 + 48 BEND 12 5 19 1.9040062 109.0915184 + 49 BEND 12 5 21 1.9260297 110.3533749 + 50 BEND 12 5 20 1.9138397 109.6549365 + 51 BEND 19 5 21 1.8766381 107.5234409 + 52 BEND 19 5 20 1.9245317 110.2675419 + 53 BEND 20 5 21 1.9184898 109.9213698 + 54 TORSION 1 6 7 13 3.0908295 177.0914848 + 55 TORSION 1 3 4 18 -3.1375455 -179.7681142 + 56 TORSION 1 6 7 2 0.0132930 0.7616329 + 57 TORSION 1 3 4 2 0.0090749 0.5199528 + 58 TORSION 1 6 11 10 -3.1101489 -178.1984056 + 59 TORSION 1 6 11 8 0.0208661 1.1955378 + 60 TORSION 2 7 6 11 -3.1111053 -178.2532028 + 61 TORSION 2 4 3 17 -3.1355210 -179.6521215 + 62 TORSION 2 7 13 12 -1.9260015 -110.3517576 + 63 TORSION 3 1 6 7 -0.0081012 -0.4641654 + 64 TORSION 3 4 2 16 3.1395921 179.8853764 + 65 TORSION 3 4 2 7 -0.0039315 -0.2252593 + 66 TORSION 3 1 6 11 3.1181330 178.6558624 + 67 TORSION 4 2 7 13 -3.0891445 -176.9949394 + 68 TORSION 4 3 1 15 3.1339118 179.5599197 + 69 TORSION 4 2 7 6 -0.0074749 -0.4282794 + 70 TORSION 4 3 1 6 -0.0029512 -0.1690925 + 71 TORSION 5 12 13 7 -3.0137334 -172.6742023 + 72 TORSION 6 11 10 14 -3.1280970 -179.2267540 + 73 TORSION 6 7 13 12 1.2768356 73.1572897 + 74 TORSION 6 7 2 16 3.1322388 179.4640664 + 75 TORSION 6 1 3 17 -3.1415571 -179.9979641 + 76 TORSION 7 6 11 10 0.0145741 0.8350334 + 77 TORSION 7 6 11 8 -3.1375963 -179.7710232 + 78 TORSION 7 2 4 18 -3.1405310 -179.9391734 + 79 TORSION 7 6 1 15 3.1380773 179.7985858 + 80 TORSION 7 13 12 9 0.1441132 8.2570788 + 81 TORSION 8 11 10 14 0.0236311 1.3539609 + 82 TORSION 9 12 5 19 -2.1258055 -121.7996841 + 83 TORSION 9 12 5 21 2.0992887 120.2803808 + 84 TORSION 9 12 5 20 -0.0164894 -0.9447734 + 85 TORSION 11 6 1 15 -0.0188738 -1.0813864 + 86 TORSION 11 6 7 13 -0.0335688 -1.9233510 + 87 TORSION 13 12 5 19 1.0330421 59.1889511 + 88 TORSION 13 12 5 21 -1.0250490 -58.7309840 + 89 TORSION 13 12 5 20 -3.1408271 -179.9561382 + 90 TORSION 13 7 2 16 0.0505693 2.8974064 + 91 TORSION 15 1 3 17 -0.0046941 -0.2689518 + 92 TORSION 16 2 4 18 0.0029926 0.1714623 + 93 TORSION 17 3 4 18 0.0010439 0.0598115 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7859830 * 1.3933130 * 2.4152009 * 5.8590186 + 2 CARB 2.7859830 * 0.0000000 2.4215180 * 1.3970265 * 4.6206072 + 3 CARB 1.3933130 * 2.4215180 * 0.0000000 1.4005832 * 6.4791660 + 4 CARB 2.4152009 * 1.3970265 * 1.4005832 * 0.0000000 5.9542495 + 5 CARB 5.8590186 4.6206072 6.4791660 5.9542495 0.0000000 + 6 CARB 1.4094421 * 2.4406695 * 2.4453435 * 2.8223612 * 4.4948473 + 7 CARB 2.4155384 * 1.3954675 * 2.7973996 * 2.4210018 * 3.7096225 + 8 OXYG 2.7973131 * 4.8453942 4.1904672 5.0417142 5.5814517 + 9 OXYG 4.4450111 3.6622288 5.0345479 4.7085518 2.4464018 * + 10 OXYG 3.6801721 4.3086446 4.8619716 5.1139386 3.4161328 + 11 CARB 2.4462962 * 3.8380937 3.7520983 4.2971152 4.4536593 + 12 CARB 4.5237439 3.4078785 5.1117008 4.6564041 1.4975918 * + 13 OXYG 3.7332278 2.3810067 * 4.2041652 3.6753528 2.3730550 * + 14 HYDR 4.3757685 5.2780164 5.6490450 6.0232935 3.9644934 + 15 HYDR 1.0836989 * 3.8695102 2.1594925 * 3.4044357 6.5856096 + 16 HYDR 3.8692456 1.0834823 * 3.4121047 2.1670797 * 4.5021725 + 17 HYDR 2.1504117 * 3.4072566 1.0844928 * 2.1627147 * 7.5578027 + 18 HYDR 3.4017933 2.1521818 * 2.1626473 * 1.0851373 * 6.7445380 + 19 HYDR 5.9064998 4.9910878 6.6697991 6.2817298 1.0942748 * + 20 HYDR 6.5743297 5.4573441 7.2365047 6.7541307 1.0902014 * + 21 HYDR 6.3395720 4.6532139 6.7714895 6.0437935 1.0949674 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4094421 * 2.4155384 * 2.7973131 * 4.4450111 3.6801721 + 2 CARB 2.4406695 * 1.3954675 * 4.8453942 3.6622288 4.3086446 + 3 CARB 2.4453435 * 2.7973996 * 4.1904672 5.0345479 4.8619716 + 4 CARB 2.8223612 * 2.4210018 * 5.0417142 4.7085518 5.1139386 + 5 CARB 4.4948473 3.7096225 5.5814517 2.4464018 * 3.4161328 + 6 CARB 0.0000000 1.4104800 * 2.4050320 * 3.3216743 2.4205105 * + 7 CARB 1.4104800 * 0.0000000 3.7074675 2.8016228 * 2.9153077 * + 8 OXYG 2.4050320 * 3.7074675 0.0000000 4.5488002 2.2729133 * + 9 OXYG 3.3216743 2.8016228 * 4.5488002 0.0000000 3.1051492 + 10 OXYG 2.4205105 * 2.9153077 * 2.2729133 * 3.1051492 0.0000000 + 11 CARB 1.4794089 * 2.5797654 * 1.2397797 * 3.5217915 1.3802089 * + 12 CARB 3.2271212 2.4483114 * 4.6051399 1.2251208 * 2.7653263 * + 13 OXYG 2.4771670 * 1.4098602 * 4.2932175 2.3123297 * 2.7009795 * + 14 HYDR 3.2516153 3.8879539 2.3226844 * 3.7876741 0.9821219 * + 15 HYDR 2.1400269 * 3.3889603 2.4127883 * 5.1282385 3.9521103 + 16 HYDR 3.4101206 2.1367223 * 5.7992702 3.8723305 4.9518658 + 17 HYDR 3.4232355 3.8818699 4.8162359 6.0262682 5.8034968 + 18 HYDR 3.9074736 3.4014529 6.1014786 5.5373435 6.1787521 + 19 HYDR 4.5015351 3.9215805 5.2656730 3.1380189 3.0015139 + 20 HYDR 5.2296609 4.5488385 6.0941479 2.6132126 * 3.9709560 + 21 HYDR 5.0330709 4.0086036 6.4060050 3.1462289 4.2828393 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462962 * 4.5237439 3.7332278 4.3757685 1.0836989 * + 2 CARB 3.8380937 3.4078785 2.3810067 * 5.2780164 3.8695102 + 3 CARB 3.7520983 5.1117008 4.2041652 5.6490450 2.1594925 * + 4 CARB 4.2971152 4.6564041 3.6753528 6.0232935 3.4044357 + 5 CARB 4.4536593 1.4975918 * 2.3730550 * 3.9644934 6.5856096 + 6 CARB 1.4794089 * 3.2271212 2.4771670 * 3.2516153 2.1400269 * + 7 CARB 2.5797654 * 2.4483114 * 1.4098602 * 3.8879539 3.3889603 + 8 OXYG 1.2397797 * 4.6051399 4.2932175 2.3226844 * 2.4127883 * + 9 OXYG 3.5217915 1.2251208 * 2.3123297 * 3.7876741 5.1282385 + 10 OXYG 1.3802089 * 2.7653263 * 2.7009795 * 0.9821219 * 3.9521103 + 11 CARB 0.0000000 3.4341076 3.0542594 1.9326237 * 2.5817732 * + 12 CARB 3.4341076 0.0000000 1.4067084 * 3.5381439 5.2876761 + 13 OXYG 3.0542594 1.4067084 * 0.0000000 3.6410685 4.6084322 + 14 HYDR 1.9326237 * 3.5381439 3.6410685 0.0000000 4.4446986 + 15 HYDR 2.5817732 * 5.2876761 4.6084322 4.4446986 0.0000000 + 16 HYDR 4.7114876 3.4933193 2.5542624 * 5.9339057 4.9526216 + 17 HYDR 4.5965824 6.1752250 5.2884909 6.5254771 2.4894665 * + 18 HYDR 5.3819358 5.4963486 4.5322432 7.0985550 4.3082390 + 19 HYDR 4.2096637 2.1242021 * 2.6140936 * 3.4076967 6.5371339 + 20 HYDR 5.0572564 2.1282944 * 3.3144276 4.3555995 7.2400551 + 21 HYDR 5.2212443 2.1406587 * 2.6299763 * 4.9066223 7.1696384 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8692456 2.1504117 * 3.4017933 5.9064998 6.5743297 + 2 CARB 1.0834823 * 3.4072566 2.1521818 * 4.9910878 5.4573441 + 3 CARB 3.4121047 1.0844928 * 2.1626473 * 6.6697991 7.2365047 + 4 CARB 2.1670797 * 2.1627147 * 1.0851373 * 6.2817298 6.7541307 + 5 CARB 4.5021725 7.5578027 6.7445380 1.0942748 * 1.0902014 * + 6 CARB 3.4101206 3.4232355 3.9074736 4.5015351 5.2296609 + 7 CARB 2.1367223 * 3.8818699 3.4014529 3.9215805 4.5488385 + 8 OXYG 5.7992702 4.8162359 6.1014786 5.2656730 6.0941479 + 9 OXYG 3.8723305 6.0262682 5.5373435 3.1380189 2.6132126 * + 10 OXYG 4.9518658 5.8034968 6.1787521 3.0015139 3.9709560 + 11 CARB 4.7114876 4.5965824 5.3819358 4.2096637 5.0572564 + 12 CARB 3.4933193 6.1752250 5.4963486 2.1242021 * 2.1282944 * + 13 OXYG 2.5542624 * 5.2884909 4.5322432 2.6140936 * 3.3144276 + 14 HYDR 5.9339057 6.5254771 7.0985550 3.4076967 4.3555995 + 15 HYDR 4.9526216 2.4894665 * 4.3082390 6.5371339 7.2400551 + 16 HYDR 0.0000000 4.3158740 2.4970235 * 4.9968633 5.3378580 + 17 HYDR 4.3158740 0.0000000 2.4992203 * 7.7438763 8.2968305 + 18 HYDR 2.4970235 * 2.4992203 * 0.0000000 7.1423310 7.5374020 + 19 HYDR 4.9968633 7.7438763 7.1423310 0.0000000 1.7923401 * + 20 HYDR 5.3378580 8.2968305 7.5374020 1.7923401 * 0.0000000 + 21 HYDR 4.2920471 7.8497255 6.7074974 1.7657674 * 1.7891271 * + + 21 HYDR + + 1 CARB 6.3395720 + 2 CARB 4.6532139 + 3 CARB 6.7714895 + 4 CARB 6.0437935 + 5 CARB 1.0949674 * + 6 CARB 5.0330709 + 7 CARB 4.0086036 + 8 OXYG 6.4060050 + 9 OXYG 3.1462289 + 10 OXYG 4.2828393 + 11 CARB 5.2212443 + 12 CARB 2.1406587 * + 13 OXYG 2.6299763 * + 14 HYDR 4.9066223 + 15 HYDR 7.1696384 + 16 HYDR 4.2920471 + 17 HYDR 7.8497255 + 18 HYDR 6.7074974 + 19 HYDR 1.7657674 * + 20 HYDR 1.7891271 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2365.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2365.8 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445590991 -648.1445590991 0.008498210 0.003855105 0.000000000 1.000000000 25775296 595320 + 2 1 0 -648.1448664789 -0.0003073799 0.002190132 0.000551107 0.000000000 1.000000000 24092334 719599 + 3 2 0 -648.1448603844 0.0000060945 0.001447428 0.001408530 0.000000000 1.000000000 22703704 761340 + 4 3 0 -648.1448724544 -0.0000120701 0.000480128 0.000238094 0.000000000 1.000000000 22120697 777902 + 5 4 0 -648.1448727324 -0.0000002780 0.000157079 0.000087255 0.000000000 1.000000000 20379743 823384 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464301528 -0.0015574204 0.003684208 0.001178279 25775221 595345 + 7 6 0 -648.1464614027 -0.0000312499 0.001985327 0.000716287 23776097 729827 + 8 7 0 -648.1464570322 0.0000043705 0.001129845 0.001222859 22426302 769891 + 9 8 0 -648.1464650071 -0.0000079749 0.000291240 0.000125415 21776745 787546 + 10 9 0 -648.1464652343 -0.0000002273 0.000054497 0.000033834 19978782 833387 + 11 10 0 -648.1464652519 -0.0000000176 0.000032489 0.000022589 18769600 860771 + 12 11 0 -648.1464652552 -0.0000000033 0.000011190 0.000011035 17372240 892769 + 13 12 0 -648.1464652559 -0.0000000007 0.000003468 0.000003251 15806332 926681 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464652559 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221816407 + TOTAL ELECTRON NUMBER = 94.0000604978 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.05 TOTAL CPU TIME = 2465.8 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.7 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 2466.0 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.9 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.15 TOTAL CPU TIME = 2496.1 ( 41.6 MIN) + TOTAL WALL CLOCK TIME= 2498.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 2499.1 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 18 ENERGY= -648.1464653 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0009572 -0.0005236 0.0000850 + 2 CARBON 6.0 -0.0008686 -0.0004278 0.0000156 + 3 CARBON 6.0 0.0002071 0.0004646 -0.0001311 + 4 CARBON 6.0 0.0004020 -0.0001021 0.0000540 + 5 CARBON 6.0 -0.0002798 -0.0000091 0.0001650 + 6 CARBON 6.0 0.0002286 0.0000754 0.0002679 + 7 CARBON 6.0 0.0004965 0.0003459 -0.0002111 + 8 OXYGEN 8.0 -0.0001287 0.0001844 -0.0001219 + 9 OXYGEN 8.0 -0.0000129 0.0000904 0.0000797 + 10 OXYGEN 8.0 0.0001474 0.0000541 0.0003406 + 11 CARBON 6.0 -0.0000602 -0.0003999 -0.0003341 + 12 CARBON 6.0 0.0003485 0.0001087 -0.0002437 + 13 OXYGEN 8.0 -0.0003012 -0.0001037 0.0001944 + 14 HYDROGEN 1.0 -0.0000194 0.0000341 -0.0000379 + 15 HYDROGEN 1.0 0.0003685 0.0002244 -0.0000050 + 16 HYDROGEN 1.0 0.0002649 0.0001099 -0.0000454 + 17 HYDROGEN 1.0 -0.0000146 -0.0001191 0.0000503 + 18 HYDROGEN 1.0 -0.0000232 0.0000103 0.0000082 + 19 HYDROGEN 1.0 0.0000861 0.0000794 -0.0001315 + 20 HYDROGEN 1.0 0.0000689 -0.0000555 0.0000488 + 21 HYDROGEN 1.0 0.0000474 -0.0000406 -0.0000478 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6857053 -0.0001797 + 2 SYM.CRD. 1.1926815 -0.0000483 + 3 SYM.CRD. 0.1201955 0.0000685 + 4 SYM.CRD. -0.9391335 0.0000872 + 5 SYM.CRD. 1.4619208 -0.0001621 + 6 SYM.CRD. -2.8061274 -0.0001964 + 7 SYM.CRD. 1.0342307 -0.0001226 + 8 SYM.CRD. 0.1251635 -0.0000827 + 9 SYM.CRD. 1.5084356 0.0000024 + 10 SYM.CRD. 0.8176855 -0.0000182 + 11 SYM.CRD. 0.2445992 -0.0000976 + 12 SYM.CRD. -0.4384446 -0.0002011 + 13 SYM.CRD. -2.8776772 0.0001265 + 14 SYM.CRD. 0.2427570 0.0001360 + 15 SYM.CRD. 1.3389870 0.0000939 + 16 SYM.CRD. 1.6340176 -0.0002226 + 17 SYM.CRD. 0.2956493 -0.0002464 + 18 SYM.CRD. -0.3000638 0.0001840 + 19 SYM.CRD. 0.2971272 -0.0000113 + 20 SYM.CRD. -1.3421106 0.0000453 + 21 SYM.CRD. -1.0648702 -0.0001462 + 22 SYM.CRD. -0.9239538 -0.0000463 + 23 SYM.CRD. -1.4809504 0.0000185 + 24 SYM.CRD. 0.9180136 0.0000770 + 25 SYM.CRD. -0.1096566 -0.0001078 + 26 SYM.CRD. -0.3158997 -0.0000011 + 27 SYM.CRD. 2.2171395 0.0000636 + 28 SYM.CRD. 0.2702752 -0.0002463 + 29 SYM.CRD. -0.4715925 0.0002939 + 30 SYM.CRD. -1.9193111 0.0000066 + 31 SYM.CRD. 0.2969236 -0.0000851 + 32 SYM.CRD. -0.3569800 -0.0000702 + 33 SYM.CRD. 0.3374756 -0.0000228 + 34 SYM.CRD. 0.0432477 0.0000494 + 35 SYM.CRD. -0.7043793 -0.0000490 + 36 SYM.CRD. 0.5435385 -0.0000448 + 37 SYM.CRD. -0.0523295 0.0000337 + 38 SYM.CRD. 0.2955146 0.0000585 + 39 SYM.CRD. -0.6691841 0.0000668 + 40 SYM.CRD. -0.1295214 -0.0000134 + 41 SYM.CRD. -0.0555480 -0.0002472 + 42 SYM.CRD. 0.1036833 0.0001409 + 43 SYM.CRD. 0.2386687 -0.0005687 + 44 SYM.CRD. -0.0089309 -0.0003877 + 45 SYM.CRD. 0.1691353 0.0005512 + 46 SYM.CRD. 0.1516128 0.0002201 + 47 SYM.CRD. 0.0554560 -0.0000401 + 48 SYM.CRD. 0.8941832 0.0001235 + 49 SYM.CRD. -0.2582686 -0.0001680 + 50 SYM.CRD. -0.6737363 0.0000037 + 51 SYM.CRD. -1.3604786 0.0001951 + 52 SYM.CRD. 0.4176255 0.0000072 + 53 SYM.CRD. 0.6442838 0.0001449 + 54 SYM.CRD. -0.1487654 0.0000826 + 55 SYM.CRD. 0.9866228 0.0000264 + 56 SYM.CRD. 0.7407550 0.0000760 + 57 SYM.CRD. 0.1131138 -0.0000812 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0009547 RMS GRADIENT = 0.0002637 + + NSERCH: 18 E= -648.1464652559 GRAD. MAX= 0.0009547 R.M.S.= 0.0002637 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000086380 + PREDICTED ENERGY CHANGE WAS -0.0000059423 RATIO= 1.454 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.030764 + RADIUS OF STEP TAKEN= 0.03076 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016713 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904510816 -0.1925222815 0.3283402882 + CARBON 6.0 0.7990286020 2.0728537258 -0.6518374372 + CARBON 6.0 2.8340718372 0.9435483889 0.0164208990 + CARBON 6.0 2.1856428838 2.0802229914 -0.4827173338 + CARBON 6.0 -3.6442128963 0.9373333805 -0.0932222006 + CARBON 6.0 0.6915232017 -0.2267991710 0.1585066689 + CARBON 6.0 0.0579981673 0.9346290226 -0.3306957837 + OXYGEN 8.0 0.6339051909 -2.5029667519 0.9330281667 + OXYGEN 8.0 -1.9264286681 1.1620137237 1.6338953829 + OXYGEN 8.0 -1.3264787990 -1.5574774911 0.2777852836 + CARBON 6.0 0.0355732760 -1.5091710826 0.4953338305 + CARBON 6.0 -2.2566637873 1.0412621616 0.4603319578 + OXYGEN 8.0 -1.3253418955 1.0008273727 -0.5932131916 + HYDROGEN 1.0 -1.6545183694 -2.4450580079 0.5405731795 + HYDROGEN 1.0 2.5719134759 -1.0859326214 0.7084662425 + HYDROGEN 1.0 0.2740623040 2.9402517081 -1.0339814476 + HYDROGEN 1.0 3.9091731495 0.9420478807 0.1588725348 + HYDROGEN 1.0 2.7531417048 2.9699722019 -0.7353540285 + HYDROGEN 1.0 -3.7402072511 -0.0023597145 -0.6457211326 + HYDROGEN 1.0 -4.3672514096 0.9702191549 0.7221323261 + HYDROGEN 1.0 -3.8370027663 1.7551251956 -0.7952706916 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479642 1.0837360 + 2 STRETCH 1 6 2.6637882 1.4096161 + 3 STRETCH 1 3 2.6327092 1.3931698 + 4 STRETCH 2 7 2.6373789 1.3956409 + 5 STRETCH 2 4 2.6397755 1.3969091 + 6 STRETCH 2 16 2.0475449 1.0835142 + 7 STRETCH 3 4 2.6467151 1.4005814 + 8 STRETCH 3 17 2.0494055 1.0844988 + 9 STRETCH 4 18 2.0506217 1.0851423 + 10 STRETCH 5 20 2.0602947 1.0902611 + 11 STRETCH 5 12 2.8298708 1.4975032 + 12 STRETCH 5 21 2.0690761 1.0949080 + 13 STRETCH 5 19 2.0679277 1.0943003 + 14 STRETCH 6 11 2.7953899 1.4792568 + 15 STRETCH 6 7 2.6655109 1.4105277 + 16 STRETCH 7 13 2.6637277 1.4095841 + 17 STRETCH 8 11 2.3429609 1.2398416 + 18 STRETCH 9 12 2.3151166 1.2251071 + 19 STRETCH 10 14 1.8558481 0.9820726 + 20 STRETCH 10 11 2.6081277 1.3801619 + 21 STRETCH 12 13 2.6583769 1.4067526 + 22 BEND 1 3 17 2.0927788 119.9073905 + 23 BEND 1 3 4 2.0880301 119.6353107 + 24 BEND 1 6 11 2.0194091 115.7036206 + 25 BEND 1 6 7 2.0572553 117.8720483 + 26 BEND 2 7 13 2.0263061 116.0987891 + 27 BEND 2 4 3 2.0925760 119.8957759 + 28 BEND 2 7 6 2.1093076 120.8544213 + 29 BEND 2 4 18 2.0889269 119.6866931 + 30 BEND 3 1 6 2.1206572 121.5047091 + 31 BEND 3 1 15 2.1102276 120.9071373 + 32 BEND 3 4 18 2.1016724 120.4169569 + 33 BEND 4 3 17 2.1023738 120.4571429 + 34 BEND 4 2 16 2.1169552 121.2925999 + 35 BEND 4 2 7 2.0984321 120.2313009 + 36 BEND 5 12 13 1.9119692 109.5477638 + 37 BEND 5 12 9 2.2277452 127.6403959 + 38 BEND 6 11 8 2.1666982 124.1426640 + 39 BEND 6 7 13 2.1460395 122.9590082 + 40 BEND 6 1 15 2.0522937 117.5877692 + 41 BEND 6 11 10 2.0175769 115.5986393 + 42 BEND 7 13 12 2.1078232 120.7693731 + 43 BEND 7 6 11 2.2063409 126.4140221 + 44 BEND 7 2 16 2.0677955 118.4759572 + 45 BEND 8 11 10 2.0988418 120.2547785 + 46 BEND 9 12 13 2.1433591 122.8054306 + 47 BEND 11 10 14 1.8955756 108.6084799 + 48 BEND 12 5 19 1.9044630 109.1176944 + 49 BEND 12 5 21 1.9265875 110.3853337 + 50 BEND 12 5 20 1.9134071 109.6301487 + 51 BEND 19 5 21 1.8777979 107.5898968 + 52 BEND 19 5 20 1.9233631 110.2005872 + 53 BEND 20 5 21 1.9179449 109.8901505 + 54 TORSION 1 6 7 13 3.0944394 177.2983189 + 55 TORSION 1 3 4 18 -3.1352664 -179.6375340 + 56 TORSION 1 6 7 2 0.0146526 0.8395331 + 57 TORSION 1 3 4 2 0.0111514 0.6389307 + 58 TORSION 1 6 11 10 -3.0983242 -177.5208976 + 59 TORSION 1 6 11 8 0.0306875 1.7582662 + 60 TORSION 2 7 6 11 -3.1055909 -177.9372491 + 61 TORSION 2 4 3 17 -3.1329507 -179.5048528 + 62 TORSION 2 7 13 12 -1.9356801 -110.9063023 + 63 TORSION 3 1 6 7 -0.0083670 -0.4793927 + 64 TORSION 3 4 2 16 3.1390908 179.8566538 + 65 TORSION 3 4 2 7 -0.0049315 -0.2825524 + 66 TORSION 3 1 6 11 3.1141585 178.4281395 + 67 TORSION 4 2 7 13 -3.0920684 -177.1624677 + 68 TORSION 4 3 1 15 3.1331642 179.5170827 + 69 TORSION 4 2 7 6 -0.0082179 -0.4708514 + 70 TORSION 4 3 1 6 -0.0043968 -0.2519168 + 71 TORSION 5 12 13 7 -3.0200401 -173.0355490 + 72 TORSION 6 11 10 14 -3.1336170 -179.5430273 + 73 TORSION 6 7 13 12 1.2649922 72.4787149 + 74 TORSION 6 7 2 16 3.1310128 179.3938209 + 75 TORSION 6 1 3 17 3.1396914 179.8910666 + 76 TORSION 7 6 11 10 0.0223235 1.2790420 + 77 TORSION 7 6 11 8 -3.1318501 -179.4417942 + 78 TORSION 7 2 4 18 3.1414510 179.9918811 + 79 TORSION 7 6 1 15 3.1371286 179.7442314 + 80 TORSION 7 13 12 9 0.1365083 7.8213517 + 81 TORSION 8 11 10 14 0.0200301 1.1476396 + 82 TORSION 9 12 5 19 -2.1221319 -121.5892020 + 83 TORSION 9 12 5 21 2.1009438 120.3752122 + 84 TORSION 9 12 5 20 -0.0142327 -0.8154750 + 85 TORSION 11 6 1 15 -0.0235312 -1.3482364 + 86 TORSION 11 6 7 13 -0.0258041 -1.4784632 + 87 TORSION 13 12 5 19 1.0353355 59.3203554 + 88 TORSION 13 12 5 21 -1.0247741 -58.7152304 + 89 TORSION 13 12 5 20 -3.1399506 -179.9059176 + 90 TORSION 13 7 2 16 0.0471624 2.7022047 + 91 TORSION 15 1 3 17 -0.0059330 -0.3399339 + 92 TORSION 16 2 4 18 0.0022879 0.1310873 + 93 TORSION 17 3 4 18 0.0038167 0.2186825 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857582 * 1.3931698 * 2.4150046 * 5.8600904 + 2 CARB 2.7857582 * 0.0000000 2.4214253 * 1.3969091 * 4.6199407 + 3 CARB 1.3931698 * 2.4214253 * 0.0000000 1.4005814 * 6.4792155 + 4 CARB 2.4150046 * 1.3969091 * 1.4005814 * 0.0000000 5.9535806 + 5 CARB 5.8600904 4.6199407 6.4792155 5.9535806 0.0000000 + 6 CARB 1.4096161 * 2.4406185 * 2.4454890 * 2.8223949 * 4.4963518 + 7 CARB 2.4157118 * 1.3956409 * 2.7977052 * 2.4212328 * 3.7098205 + 8 OXYG 2.7973786 * 4.8453274 4.1903900 5.0416122 5.5849037 + 9 OXYG 4.4356020 3.6718281 5.0325258 4.7151129 2.4462623 * + 10 OXYG 3.6798191 4.3082810 4.8614425 5.1133382 3.4254371 + 11 CARB 2.4462162 * 3.8379379 3.7519041 4.2968748 4.4578704 + 12 CARB 4.5207360 3.4115038 5.1109876 4.6586339 1.4975032 * + 13 OXYG 3.7337630 2.3802578 * 4.2042428 3.6748222 2.3730118 * + 14 HYDR 4.3753578 5.2776190 5.6484362 6.0226348 3.9750663 + 15 HYDR 1.0837360 * 3.8692994 2.1601960 * 3.4048002 6.5860866 + 16 HYDR 3.8690388 1.0835142 * 3.4123039 2.1674136 * 4.4999545 + 17 HYDR 2.1502834 * 3.4071941 1.0844988 * 2.1627845 * 7.5575932 + 18 HYDR 3.4017607 2.1518259 * 2.1628936 * 1.0851423 * 6.7431521 + 19 HYDR 5.9145189 4.9911131 6.6749022 6.2832651 1.0943003 * + 20 HYDR 6.5733524 5.4583922 7.2358687 6.7545684 1.0902611 * + 21 HYDR 6.3396010 4.6491194 6.7691016 6.0395065 1.0949080 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4096161 * 2.4157118 * 2.7973786 * 4.4356020 3.6798191 + 2 CARB 2.4406185 * 1.3956409 * 4.8453274 3.6718281 4.3082810 + 3 CARB 2.4454890 * 2.7977052 * 4.1903900 5.0325258 4.8614425 + 4 CARB 2.8223949 * 2.4212328 * 5.0416122 4.7151129 5.1133382 + 5 CARB 4.4963518 3.7098205 5.5849037 2.4462623 * 3.4254371 + 6 CARB 0.0000000 1.4105277 * 2.4050244 * 3.3104751 2.4201786 * + 7 CARB 1.4105277 * 0.0000000 3.7075237 2.8016552 * 2.9150678 * + 8 OXYG 2.4050244 * 3.7075237 0.0000000 4.5253294 2.2729713 * + 9 OXYG 3.3104751 2.8016552 * 4.5253294 0.0000000 3.0975162 + 10 OXYG 2.4201786 * 2.9150678 * 2.2729713 * 3.0975162 0.0000000 + 11 CARB 1.4792568 * 2.5797261 * 1.2398416 * 3.5044261 1.3801619 * + 12 CARB 3.2234895 2.4484190 * 4.5978679 1.2251071 * 2.7662276 * + 13 OXYG 2.4778811 * 1.4095841 * 4.2947218 2.3124227 * 2.7025106 * + 14 HYDR 3.2512395 3.8876866 2.3225539 * 3.7789225 0.9820726 * + 15 HYDR 2.1392600 * 3.3885539 2.4112839 * 5.1131951 3.9503548 + 16 HYDR 3.4097673 2.1363092 * 5.7989000 3.8886833 4.9509627 + 17 HYDR 3.4233718 3.8821748 4.8161004 6.0231492 5.8029147 + 18 HYDR 3.9075062 3.4014951 6.1014526 5.5480119 6.1779896 + 19 HYDR 4.5096996 3.9247361 5.2799948 3.1372296 3.0161798 + 20 HYDR 5.2289318 4.5489062 6.0925417 2.6126065 * 3.9790693 + 21 HYDR 5.0344079 4.0075025 6.4115039 3.1468909 4.2927283 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462162 * 4.5207360 3.7337630 4.3753578 1.0837360 * + 2 CARB 3.8379379 3.4115038 2.3802578 * 5.2776190 3.8692994 + 3 CARB 3.7519041 5.1109876 4.2042428 5.6484362 2.1601960 * + 4 CARB 4.2968748 4.6586339 3.6748222 6.0226348 3.4048002 + 5 CARB 4.4578704 1.4975032 * 2.3730118 * 3.9750663 6.5860866 + 6 CARB 1.4792568 * 3.2234895 2.4778811 * 3.2512395 2.1392600 * + 7 CARB 2.5797261 * 2.4484190 * 1.4095841 * 3.8876866 3.3885539 + 8 OXYG 1.2398416 * 4.5978679 4.2947218 2.3225539 * 2.4112839 * + 9 OXYG 3.5044261 1.2251071 * 2.3124227 * 3.7789225 5.1131951 + 10 OXYG 1.3801619 * 2.7662276 * 2.7025106 * 0.9820726 * 3.9503548 + 11 CARB 0.0000000 3.4293273 3.0556696 1.9324442 * 2.5802283 * + 12 CARB 3.4293273 0.0000000 1.4067526 * 3.5388481 5.2822047 + 13 OXYG 3.0556696 1.4067526 * 0.0000000 3.6425204 4.6084201 + 14 HYDR 1.9324442 * 3.5388481 3.6425204 0.0000000 4.4427622 + 15 HYDR 2.5802283 * 5.2822047 4.6084201 4.4427622 0.0000000 + 16 HYDR 4.7109495 3.4991011 2.5522024 * 5.9329762 4.9524140 + 17 HYDR 4.5963525 6.1739992 5.2885949 6.5247870 2.4905866 * + 18 HYDR 5.3816815 5.4997944 4.5311989 7.0977468 4.3090399 + 19 HYDR 4.2224407 2.1244767 * 2.6154763 * 3.4240571 6.5460539 + 20 HYDR 5.0580311 2.1279489 * 3.3142547 4.3653181 7.2373998 + 21 HYDR 5.2266754 2.1409366 * 2.6302534 * 4.9182574 7.1698704 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690388 2.1502834 * 3.4017607 5.9145189 6.5733524 + 2 CARB 1.0835142 * 3.4071941 2.1518259 * 4.9911131 5.4583922 + 3 CARB 3.4123039 1.0844988 * 2.1628936 * 6.6749022 7.2358687 + 4 CARB 2.1674136 * 2.1627845 * 1.0851423 * 6.2832651 6.7545684 + 5 CARB 4.4999545 7.5575932 6.7431521 1.0943003 * 1.0902611 * + 6 CARB 3.4097673 3.4233718 3.9075062 4.5096996 5.2289318 + 7 CARB 2.1363092 * 3.8821748 3.4014951 3.9247361 4.5489062 + 8 OXYG 5.7989000 4.8161004 6.1014526 5.2799948 6.0925417 + 9 OXYG 3.8886833 6.0231492 5.5480119 3.1372296 2.6126065 * + 10 OXYG 4.9509627 5.8029147 6.1779896 3.0161798 3.9790693 + 11 CARB 4.7109495 4.5963525 5.3816815 4.2224407 5.0580311 + 12 CARB 3.4991011 6.1739992 5.4997944 2.1244767 * 2.1279489 * + 13 OXYG 2.5522024 * 5.2885949 4.5311989 2.6154763 * 3.3142547 + 14 HYDR 5.9329762 6.5247870 7.0977468 3.4240571 4.3653181 + 15 HYDR 4.9524140 2.4905866 * 4.3090399 6.5460539 7.2373998 + 16 HYDR 0.0000000 4.3162194 2.4971777 * 4.9924010 5.3391719 + 17 HYDR 4.3162194 0.0000000 2.4997054 * 7.7493417 8.2956168 + 18 HYDR 2.4971777 * 2.4997054 * 0.0000000 7.1418745 7.5381216 + 19 HYDR 4.9924010 7.7493417 7.1418745 0.0000000 1.7916800 * + 20 HYDR 5.3391719 8.2956168 7.5381216 1.7916800 * 0.0000000 + 21 HYDR 4.2851329 7.8469564 6.7014511 1.7664902 * 1.7887854 * + + 21 HYDR + + 1 CARB 6.3396010 + 2 CARB 4.6491194 + 3 CARB 6.7691016 + 4 CARB 6.0395065 + 5 CARB 1.0949080 * + 6 CARB 5.0344079 + 7 CARB 4.0075025 + 8 OXYG 6.4115039 + 9 OXYG 3.1468909 + 10 OXYG 4.2927283 + 11 CARB 5.2266754 + 12 CARB 2.1409366 * + 13 OXYG 2.6302534 * + 14 HYDR 4.9182574 + 15 HYDR 7.1698704 + 16 HYDR 4.2851329 + 17 HYDR 7.8469564 + 18 HYDR 6.7014511 + 19 HYDR 1.7664902 * + 20 HYDR 1.7887854 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2499.1 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.2 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2499.2 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.2 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445129593 -648.1445129593 0.008509174 0.004089757 0.000000000 1.000000000 25776649 595395 + 2 1 0 -648.1448658136 -0.0003528544 0.002344679 0.000614184 0.000000000 1.000000000 24118304 718930 + 3 2 0 -648.1448578674 0.0000079462 0.001546605 0.001566411 0.000000000 1.000000000 22799541 758918 + 4 3 0 -648.1448727575 -0.0000148900 0.000483532 0.000229901 0.000000000 1.000000000 22228669 775228 + 5 4 0 -648.1448730627 -0.0000003052 0.000153324 0.000084521 0.000000000 1.000000000 20514113 820415 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464381926 -0.0015651299 0.003707485 0.001189054 25776587 595429 + 7 6 0 -648.1464692110 -0.0000310183 0.001990018 0.000715558 23779137 729869 + 8 7 0 -648.1464648835 0.0000043275 0.001134985 0.001211064 22427258 769920 + 9 8 0 -648.1464728880 -0.0000080045 0.000293052 0.000127208 21785332 787439 + 10 9 0 -648.1464731242 -0.0000002362 0.000053925 0.000033101 19990685 833264 + 11 10 0 -648.1464731410 -0.0000000169 0.000031987 0.000023183 18757124 861174 + 12 11 0 -648.1464731444 -0.0000000033 0.000010960 0.000010870 17353463 893192 + 13 12 0 -648.1464731450 -0.0000000007 0.000003455 0.000003223 15794713 926733 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464731450 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3222509008 + TOTAL ELECTRON NUMBER = 94.0000830841 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.97 TOTAL CPU TIME = 2599.1 ( 43.3 MIN) + TOTAL WALL CLOCK TIME= 2601.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2599.3 ( 43.3 MIN) + TOTAL WALL CLOCK TIME= 2601.4 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.20 TOTAL CPU TIME = 2629.5 ( 43.8 MIN) + TOTAL WALL CLOCK TIME= 2631.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 19 ENERGY= -648.1464731 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0006403 -0.0003995 -0.0001022 + 2 CARBON 6.0 -0.0006588 -0.0003255 0.0000770 + 3 CARBON 6.0 0.0001144 0.0004552 -0.0001703 + 4 CARBON 6.0 0.0004102 -0.0001673 0.0000941 + 5 CARBON 6.0 -0.0000895 0.0000321 -0.0000527 + 6 CARBON 6.0 0.0001311 0.0000087 0.0005723 + 7 CARBON 6.0 0.0002478 0.0003764 -0.0004037 + 8 OXYGEN 8.0 -0.0000921 0.0001393 -0.0000597 + 9 OXYGEN 8.0 -0.0000164 -0.0000083 0.0000825 + 10 OXYGEN 8.0 0.0001214 0.0000690 0.0004549 + 11 CARBON 6.0 -0.0000432 -0.0003452 -0.0004954 + 12 CARBON 6.0 0.0002318 0.0002593 -0.0002110 + 13 OXYGEN 8.0 -0.0001530 -0.0002017 0.0002560 + 14 HYDROGEN 1.0 0.0000283 0.0000287 -0.0001364 + 15 HYDROGEN 1.0 0.0002252 0.0001423 0.0000375 + 16 HYDROGEN 1.0 0.0001889 0.0000628 -0.0000830 + 17 HYDROGEN 1.0 -0.0000227 -0.0001030 0.0001345 + 18 HYDROGEN 1.0 -0.0000610 0.0000178 -0.0000588 + 19 HYDROGEN 1.0 0.0000435 0.0000243 -0.0000273 + 20 HYDROGEN 1.0 0.0000443 -0.0000812 0.0000470 + 21 HYDROGEN 1.0 -0.0000101 0.0000155 0.0000448 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7163092 0.0000017 + 2 SYM.CRD. 1.1587906 -0.0000782 + 3 SYM.CRD. 0.1521719 0.0000508 + 4 SYM.CRD. -0.8487309 0.0000063 + 5 SYM.CRD. 1.4883143 -0.0001349 + 6 SYM.CRD. -2.7772448 -0.0000516 + 7 SYM.CRD. 1.0594234 -0.0000504 + 8 SYM.CRD. 0.1364841 -0.0001499 + 9 SYM.CRD. 1.5073501 -0.0000289 + 10 SYM.CRD. 0.8211001 -0.0000687 + 11 SYM.CRD. 0.2382928 -0.0000946 + 12 SYM.CRD. -0.3342758 -0.0001702 + 13 SYM.CRD. -2.8177147 0.0000253 + 14 SYM.CRD. 0.2553616 0.0000767 + 15 SYM.CRD. 1.3481041 0.0000463 + 16 SYM.CRD. 1.6635261 -0.0002136 + 17 SYM.CRD. 0.5232483 -0.0002675 + 18 SYM.CRD. -0.4324782 0.0002122 + 19 SYM.CRD. 0.2816007 0.0000024 + 20 SYM.CRD. -1.3647375 0.0000279 + 21 SYM.CRD. -1.0445442 -0.0001203 + 22 SYM.CRD. -0.9771599 -0.0001119 + 23 SYM.CRD. -1.4046592 0.0000683 + 24 SYM.CRD. 1.0761205 0.0000836 + 25 SYM.CRD. -0.0420470 -0.0000148 + 26 SYM.CRD. -0.3028610 -0.0000153 + 27 SYM.CRD. 3.2809017 0.0000302 + 28 SYM.CRD. 0.2195975 -0.0001856 + 29 SYM.CRD. -0.8670583 0.0002589 + 30 SYM.CRD. -1.3132661 -0.0000852 + 31 SYM.CRD. -0.3692063 -0.0000698 + 32 SYM.CRD. -0.5644120 -0.0000636 + 33 SYM.CRD. 0.4184895 -0.0000359 + 34 SYM.CRD. 0.0049518 -0.0000266 + 35 SYM.CRD. -0.6468986 0.0000406 + 36 SYM.CRD. 0.5518575 -0.0000402 + 37 SYM.CRD. -0.0705394 0.0000374 + 38 SYM.CRD. 0.2832280 0.0000032 + 39 SYM.CRD. -0.6157960 0.0000811 + 40 SYM.CRD. -0.1097885 -0.0000143 + 41 SYM.CRD. -0.0429046 -0.0002458 + 42 SYM.CRD. 0.1102304 0.0001840 + 43 SYM.CRD. 0.2952016 -0.0004452 + 44 SYM.CRD. 0.0166745 -0.0002838 + 45 SYM.CRD. 0.2852555 0.0004043 + 46 SYM.CRD. 0.1910121 0.0000295 + 47 SYM.CRD. 0.0777278 0.0000102 + 48 SYM.CRD. 1.7957415 0.0001439 + 49 SYM.CRD. 0.2676350 -0.0001978 + 50 SYM.CRD. -0.3714498 0.0000148 + 51 SYM.CRD. -0.6428603 0.0001633 + 52 SYM.CRD. 0.3782562 0.0000880 + 53 SYM.CRD. 0.6248848 0.0000040 + 54 SYM.CRD. -0.3044694 0.0001544 + 55 SYM.CRD. 0.5097007 0.0000292 + 56 SYM.CRD. -0.2119580 0.0001391 + 57 SYM.CRD. 0.4872957 -0.0001737 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006652 RMS GRADIENT = 0.0002326 + + NSERCH: 19 E= -648.1464731450 GRAD. MAX= 0.0006652 R.M.S.= 0.0002326 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000078892 + PREDICTED ENERGY CHANGE WAS -0.0000057671 RATIO= 1.368 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.019291 + RADIUS OF STEP TAKEN= 0.01929 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007973 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0903916475 -0.1911905377 0.3297422175 + CARBON 6.0 0.8003441937 2.0728261097 -0.6553700510 + CARBON 6.0 2.8345196547 0.9433789021 0.0152896469 + CARBON 6.0 2.1866697398 2.0793649009 -0.4869315039 + CARBON 6.0 -3.6441122686 0.9422775602 -0.0929319670 + CARBON 6.0 0.6910350331 -0.2248622446 0.1599804436 + CARBON 6.0 0.0580756105 0.9356678323 -0.3314082104 + OXYGEN 8.0 0.6314339214 -2.4990672692 0.9405083568 + OXYGEN 8.0 -1.9255970735 1.1478280140 1.6358180193 + OXYGEN 8.0 -1.3262285377 -1.5571229959 0.2714192082 + CARBON 6.0 0.0345825766 -1.5066614286 0.4973711129 + CARBON 6.0 -2.2564573674 1.0379507058 0.4614780714 + OXYGEN 8.0 -1.3251414401 1.0040306519 -0.5927646831 + HYDROGEN 1.0 -1.6544540365 -2.4450712264 0.5330203071 + HYDROGEN 1.0 2.5692153240 -1.0851222926 0.7120585511 + HYDROGEN 1.0 0.2746303003 2.9389929778 -1.0393713421 + HYDROGEN 1.0 3.9095929053 0.9424619515 0.1580307522 + HYDROGEN 1.0 2.7550306229 2.9677522681 -0.7424400710 + HYDROGEN 1.0 -3.7434568269 0.0066851873 -0.6518180087 + HYDROGEN 1.0 -4.3673177963 0.9715488566 0.7224463058 + HYDROGEN 1.0 -3.8345450064 1.7657564685 -0.7889315277 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480235 1.0837674 + 2 STRETCH 1 6 2.6645483 1.4100184 + 3 STRETCH 1 3 2.6319852 1.3927867 + 4 STRETCH 2 7 2.6382110 1.3960813 + 5 STRETCH 2 4 2.6390704 1.3965360 + 6 STRETCH 2 16 2.0476096 1.0835484 + 7 STRETCH 3 4 2.6472355 1.4008568 + 8 STRETCH 3 17 2.0494236 1.0845083 + 9 STRETCH 4 18 2.0506364 1.0851501 + 10 STRETCH 5 20 2.0603428 1.0902866 + 11 STRETCH 5 12 2.8296146 1.4973677 + 12 STRETCH 5 21 2.0690537 1.0948961 + 13 STRETCH 5 19 2.0679820 1.0943290 + 14 STRETCH 6 11 2.7951158 1.4791117 + 15 STRETCH 6 7 2.6650701 1.4102945 + 16 STRETCH 7 13 2.6632871 1.4093509 + 17 STRETCH 8 11 2.3431623 1.2399482 + 18 STRETCH 9 12 2.3149073 1.2249963 + 19 STRETCH 10 14 1.8559949 0.9821503 + 20 STRETCH 10 11 2.6085116 1.3803650 + 21 STRETCH 12 13 2.6590316 1.4070990 + 22 BEND 1 3 17 2.0934949 119.9484202 + 23 BEND 1 3 4 2.0879851 119.6327356 + 24 BEND 1 6 11 2.0193816 115.7020432 + 25 BEND 1 6 7 2.0575044 117.8863165 + 26 BEND 2 7 13 2.0255912 116.0578290 + 27 BEND 2 4 3 2.0926977 119.9027478 + 28 BEND 2 7 6 2.1089005 120.8310991 + 29 BEND 2 4 18 2.0890537 119.6939606 + 30 BEND 3 1 6 2.1205810 121.5003424 + 31 BEND 3 1 15 2.1124004 121.0316296 + 32 BEND 3 4 18 2.1014243 120.4027408 + 33 BEND 4 3 17 2.1017032 120.4187235 + 34 BEND 4 2 16 2.1183871 121.3746419 + 35 BEND 4 2 7 2.0985785 120.2396915 + 36 BEND 5 12 13 1.9117924 109.5376383 + 37 BEND 5 12 9 2.2280914 127.6602351 + 38 BEND 6 11 8 2.1669724 124.1583714 + 39 BEND 6 7 13 2.1472113 123.0261442 + 40 BEND 6 1 15 2.0501974 117.4676572 + 41 BEND 6 11 10 2.0173616 115.5863029 + 42 BEND 7 13 12 2.1081038 120.7854511 + 43 BEND 7 6 11 2.2060884 126.3995542 + 44 BEND 7 2 16 2.0662163 118.3854759 + 45 BEND 8 11 10 2.0987593 120.2500501 + 46 BEND 9 12 13 2.1431907 122.7957827 + 47 BEND 11 10 14 1.8953727 108.5968569 + 48 BEND 12 5 19 1.9048231 109.1383241 + 49 BEND 12 5 21 1.9267580 110.3951005 + 50 BEND 12 5 20 1.9135705 109.6395151 + 51 BEND 19 5 21 1.8781889 107.6122993 + 52 BEND 19 5 20 1.9226890 110.1619655 + 53 BEND 20 5 21 1.9175364 109.8667403 + 54 TORSION 1 6 7 13 3.0958586 177.3796330 + 55 TORSION 1 3 4 18 -3.1342621 -179.5799875 + 56 TORSION 1 6 7 2 0.0150854 0.8643294 + 57 TORSION 1 3 4 2 0.0120566 0.6907913 + 58 TORSION 1 6 11 10 -3.0910637 -177.1049063 + 59 TORSION 1 6 11 8 0.0359295 2.0586061 + 60 TORSION 2 7 6 11 -3.1033917 -177.8112471 + 61 TORSION 2 4 3 17 -3.1317425 -179.4356292 + 62 TORSION 2 7 13 12 -1.9438721 -111.3756660 + 63 TORSION 3 1 6 7 -0.0086418 -0.4951408 + 64 TORSION 3 4 2 16 3.1387296 179.8359575 + 65 TORSION 3 4 2 7 -0.0056803 -0.3254600 + 66 TORSION 3 1 6 11 3.1123026 178.3218023 + 67 TORSION 4 2 7 13 -3.0929801 -177.2147048 + 68 TORSION 4 3 1 15 3.1328382 179.4984062 + 69 TORSION 4 2 7 6 -0.0081451 -0.4666775 + 70 TORSION 4 3 1 6 -0.0047892 -0.2743982 + 71 TORSION 5 12 13 7 -3.0230183 -173.2061901 + 72 TORSION 6 11 10 14 -3.1363969 -179.7023078 + 73 TORSION 6 7 13 12 1.2558512 71.9549760 + 74 TORSION 6 7 2 16 3.1307135 179.3766731 + 75 TORSION 6 1 3 17 3.1389994 179.8514202 + 76 TORSION 7 6 11 10 0.0278543 1.5959327 + 77 TORSION 7 6 11 8 -3.1283378 -179.2405548 + 78 TORSION 7 2 4 18 3.1406046 179.9433879 + 79 TORSION 7 6 1 15 3.1367803 179.7242735 + 80 TORSION 7 13 12 9 0.1334498 7.6461128 + 81 TORSION 8 11 10 14 0.0191809 1.0989818 + 82 TORSION 9 12 5 19 -2.1201273 -121.4743451 + 83 TORSION 9 12 5 21 2.1021525 120.4444685 + 84 TORSION 9 12 5 20 -0.0127310 -0.7294324 + 85 TORSION 11 6 1 15 -0.0254606 -1.4587835 + 86 TORSION 11 6 7 13 -0.0226185 -1.2959435 + 87 TORSION 13 12 5 19 1.0372609 59.4306718 + 88 TORSION 13 12 5 21 -1.0236446 -58.6505145 + 89 TORSION 13 12 5 20 -3.1385281 -179.8244154 + 90 TORSION 13 7 2 16 0.0458785 2.6286458 + 91 TORSION 15 1 3 17 -0.0065585 -0.3757754 + 92 TORSION 16 2 4 18 0.0018292 0.1048055 + 93 TORSION 17 3 4 18 0.0051241 0.2935920 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857566 * 1.3927867 * 2.4148804 * 5.8607114 + 2 CARB 2.7857566 * 0.0000000 2.4214263 * 1.3965360 * 4.6203539 + 3 CARB 1.3927867 * 2.4214263 * 0.0000000 1.4008568 * 6.4795358 + 4 CARB 2.4148804 * 1.3965360 * 1.4008568 * 0.0000000 5.9536730 + 5 CARB 5.8607114 4.6203539 6.4795358 5.9536730 0.0000000 + 6 CARB 1.4100184 * 2.4405157 * 2.4454548 * 2.8222121 * 4.4966301 + 7 CARB 2.4160377 * 1.3960813 * 2.7980172 * 2.4213929 * 3.7098665 + 8 OXYG 2.7978363 * 4.8453656 4.1904716 5.0416648 5.5849036 + 9 OXYG 4.4302336 3.6791195 5.0325563 4.7206530 2.4462465 * + 10 OXYG 3.6800090 4.3078742 4.8610634 5.1126895 3.4281686 + 11 CARB 2.4464084 * 3.8376991 3.7516327 4.2965004 4.4585374 + 12 CARB 4.5192078 3.4150187 5.1113672 4.6610517 1.4973677 * + 13 OXYG 3.7343592 2.3799018 * 4.2043060 3.6742839 2.3730301 * + 14 HYDR 4.3755193 5.2772817 5.6480549 6.0220475 3.9780256 + 15 HYDR 1.0837674 * 3.8692899 2.1611780 * 3.4055686 6.5851196 + 16 HYDR 3.8690451 1.0835484 * 3.4128901 2.1679587 * 4.4987958 + 17 HYDR 2.1503828 * 3.4068712 1.0845083 * 2.1626347 * 7.5578730 + 18 HYDR 3.4015055 2.1515746 * 2.1629980 * 1.0851501 * 6.7433996 + 19 HYDR 5.9191556 4.9915006 6.6777393 6.2840743 1.0943290 * + 20 HYDR 6.5732937 5.4603956 7.2365273 6.7560790 1.0902866 * + 21 HYDR 6.3392387 4.6469698 6.7675328 6.0369348 1.0948961 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100184 * 2.4160377 * 2.7978363 * 4.4302336 3.6800090 + 2 CARB 2.4405157 * 1.3960813 * 4.8453656 3.6791195 4.3078742 + 3 CARB 2.4454548 * 2.7980172 * 4.1904716 5.0325563 4.8610634 + 4 CARB 2.8222121 * 2.4213929 * 5.0416648 4.7206530 5.1126895 + 5 CARB 4.4966301 3.7098665 5.5849036 2.4462465 * 3.4281686 + 6 CARB 0.0000000 1.4102945 * 2.4051579 * 3.3028985 2.4200598 * + 7 CARB 1.4102945 * 0.0000000 3.7072789 2.8017759 * 2.9143962 * + 8 OXYG 2.4051579 * 3.7072789 0.0000000 4.5079605 2.2731875 * + 9 OXYG 3.3028985 2.8017759 * 4.5079605 0.0000000 3.0882984 + 10 OXYG 2.4200598 * 2.9143962 * 2.2731875 * 3.0882984 0.0000000 + 11 CARB 1.4791117 * 2.5792246 * 1.2399482 * 3.4906561 1.3803650 * + 12 CARB 3.2207621 2.4487126 * 4.5912833 1.2249963 * 2.7633052 * + 13 OXYG 2.4782596 * 1.4093509 * 4.2954404 2.3125323 * 2.7030211 * + 14 HYDR 3.2511238 3.8870800 2.3225516 * 3.7681038 0.9821503 * + 15 HYDR 2.1383168 * 3.3879549 2.4096528 * 5.1032085 3.9485986 + 16 HYDR 3.4090787 2.1357480 * 5.7982525 3.8994757 4.9493413 + 17 HYDR 3.4237062 3.8824969 4.8169203 6.0229123 5.8029827 + 18 HYDR 3.9073300 3.4017467 6.1014830 5.5566637 6.1773039 + 19 HYDR 4.5141277 3.9264895 5.2871512 3.1368933 3.0233848 + 20 HYDR 5.2282598 4.5492861 6.0893551 2.6129145 * 3.9806822 + 21 HYDR 5.0342697 4.0063537 6.4128505 3.1472731 4.2962220 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464084 * 4.5192078 3.7343592 4.3755193 1.0837674 * + 2 CARB 3.8376991 3.4150187 2.3799018 * 5.2772817 3.8692899 + 3 CARB 3.7516327 5.1113672 4.2043060 5.6480549 2.1611780 * + 4 CARB 4.2965004 4.6610517 3.6742839 6.0220475 3.4055686 + 5 CARB 4.4585374 1.4973677 * 2.3730301 * 3.9780256 6.5851196 + 6 CARB 1.4791117 * 3.2207621 2.4782596 * 3.2511238 2.1383168 * + 7 CARB 2.5792246 * 2.4487126 * 1.4093509 * 3.8870800 3.3879549 + 8 OXYG 1.2399482 * 4.5912833 4.2954404 2.3225516 * 2.4096528 * + 9 OXYG 3.4906561 1.2249963 * 2.3125323 * 3.7681038 5.1032085 + 10 OXYG 1.3803650 * 2.7633052 * 2.7030211 * 0.9821503 * 3.9485986 + 11 CARB 0.0000000 3.4242084 3.0562755 1.9325446 * 2.5784005 * + 12 CARB 3.4242084 0.0000000 1.4070990 * 3.5353880 5.2780059 + 13 OXYG 3.0562755 1.4070990 * 0.0000000 3.6430952 4.6079430 + 14 HYDR 1.9325446 * 3.5353880 3.6430952 0.0000000 4.4408218 + 15 HYDR 2.5784005 * 5.2780059 4.6079430 4.4408218 0.0000000 + 16 HYDR 4.7098878 3.5032721 2.5500601 * 5.9314357 4.9523864 + 17 HYDR 4.5966360 6.1742509 5.2886603 6.5249227 2.4929213 * + 18 HYDR 5.3812961 5.5035048 4.5306081 7.0971130 4.3099751 + 19 HYDR 4.2289993 2.1246421 * 2.6165692 * 3.4320379 6.5499643 + 20 HYDR 5.0565712 2.1279674 * 3.3144641 4.3667843 7.2350187 + 21 HYDR 5.2281394 2.1409311 * 2.6297935 * 4.9225423 7.1685861 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690451 2.1503828 * 3.4015055 5.9191556 6.5732937 + 2 CARB 1.0835484 * 3.4068712 2.1515746 * 4.9915006 5.4603956 + 3 CARB 3.4128901 1.0845083 * 2.1629980 * 6.6777393 7.2365273 + 4 CARB 2.1679587 * 2.1626347 * 1.0851501 * 6.2840743 6.7560790 + 5 CARB 4.4987958 7.5578730 6.7433996 1.0943290 * 1.0902866 * + 6 CARB 3.4090787 3.4237062 3.9073300 4.5141277 5.2282598 + 7 CARB 2.1357480 * 3.8824969 3.4017467 3.9264895 4.5492861 + 8 OXYG 5.7982525 4.8169203 6.1014830 5.2871512 6.0893551 + 9 OXYG 3.8994757 6.0229123 5.5566637 3.1368933 2.6129145 * + 10 OXYG 4.9493413 5.8029827 6.1773039 3.0233848 3.9806822 + 11 CARB 4.7098878 4.5966360 5.3812961 4.2289993 5.0565712 + 12 CARB 3.5032721 6.1742509 5.5035048 2.1246421 * 2.1279674 * + 13 OXYG 2.5500601 * 5.2886603 4.5306081 2.6165692 * 3.3144641 + 14 HYDR 5.9314357 6.5249227 7.0971130 3.4320379 4.3667843 + 15 HYDR 4.9523864 2.4929213 * 4.3099751 6.5499643 7.2350187 + 16 HYDR 0.0000000 4.3165798 2.4982756 * 4.9893537 5.3406479 + 17 HYDR 4.3165798 0.0000000 2.4991324 * 7.7524643 8.2961836 + 18 HYDR 2.4982756 * 2.4991324 * 0.0000000 7.1418814 7.5404620 + 19 HYDR 4.9893537 7.7524643 7.1418814 0.0000000 1.7913031 * + 20 HYDR 5.3406479 8.2961836 7.5404620 1.7913031 * 0.0000000 + 21 HYDR 4.2807156 7.8451401 6.6984672 1.7667566 * 1.7885401 * + + 21 HYDR + + 1 CARB 6.3392387 + 2 CARB 4.6469698 + 3 CARB 6.7675328 + 4 CARB 6.0369348 + 5 CARB 1.0948961 * + 6 CARB 5.0342697 + 7 CARB 4.0063537 + 8 OXYG 6.4128505 + 9 OXYG 3.1472731 + 10 OXYG 4.2962220 + 11 CARB 5.2281394 + 12 CARB 2.1409311 * + 13 OXYG 2.6297935 * + 14 HYDR 4.9225423 + 15 HYDR 7.1685861 + 16 HYDR 4.2807156 + 17 HYDR 7.8451401 + 18 HYDR 6.6984672 + 19 HYDR 1.7667566 * + 20 HYDR 1.7885401 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447131403 -648.1447131403 0.005941487 0.002726286 0.000000000 1.000000000 25780847 595383 + 2 1 0 -648.1448759869 -0.0001628466 0.002488784 0.000713539 0.000000000 1.000000000 23972601 723618 + 3 2 0 -648.1448649981 0.0000109887 0.001581310 0.001668429 0.000000000 1.000000000 22747776 760557 + 4 3 0 -648.1448814581 -0.0000164600 0.000400902 0.000177768 0.000000000 1.000000000 22229699 775183 + 5 4 0 -648.1448817721 -0.0000003139 0.000096329 0.000056621 0.000000000 1.000000000 20354412 824298 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464431184 -0.0015613464 0.003821028 0.001195411 25780790 595397 + 7 6 0 -648.1464737857 -0.0000306673 0.001996546 0.000712425 23784812 729851 + 8 7 0 -648.1464695219 0.0000042638 0.001137857 0.001194920 22434295 769834 + 9 8 0 -648.1464775340 -0.0000080121 0.000295426 0.000129653 21796023 787277 + 10 9 0 -648.1464777786 -0.0000002446 0.000052876 0.000032664 20011507 832857 + 11 10 0 -648.1464777947 -0.0000000161 0.000031885 0.000023620 18747219 861395 + 12 11 0 -648.1464777980 -0.0000000033 0.000010819 0.000010863 17351084 893226 + 13 12 0 -648.1464777986 -0.0000000006 0.000003416 0.000003193 15792469 926669 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464777986 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221479323 + TOTAL ELECTRON NUMBER = 94.0001001096 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.81 TOTAL CPU TIME = 2732.4 ( 45.5 MIN) + TOTAL WALL CLOCK TIME= 2734.5 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2732.5 ( 45.5 MIN) + TOTAL WALL CLOCK TIME= 2734.7 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.17 TOTAL CPU TIME = 2762.7 ( 46.0 MIN) + TOTAL WALL CLOCK TIME= 2764.9 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 20 ENERGY= -648.1464778 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001052 -0.0001285 -0.0002012 + 2 CARBON 6.0 -0.0001831 -0.0000858 0.0001027 + 3 CARBON 6.0 0.0000003 0.0002112 -0.0001146 + 4 CARBON 6.0 0.0002165 -0.0001331 0.0000561 + 5 CARBON 6.0 0.0000601 0.0000577 -0.0001137 + 6 CARBON 6.0 -0.0000222 0.0000374 0.0006333 + 7 CARBON 6.0 -0.0000111 0.0001592 -0.0004233 + 8 OXYGEN 8.0 -0.0000169 -0.0000060 -0.0000272 + 9 OXYGEN 8.0 -0.0000010 -0.0000704 -0.0000124 + 10 OXYGEN 8.0 0.0000020 0.0001813 0.0004431 + 11 CARBON 6.0 0.0000055 -0.0001478 -0.0004824 + 12 CARBON 6.0 0.0000645 0.0002806 -0.0000451 + 13 OXYGEN 8.0 0.0000083 -0.0002428 0.0001862 + 14 HYDROGEN 1.0 0.0000185 -0.0000552 -0.0001562 + 15 HYDROGEN 1.0 0.0000142 0.0000227 0.0000561 + 16 HYDROGEN 1.0 0.0000482 -0.0000074 -0.0000876 + 17 HYDROGEN 1.0 -0.0000200 -0.0000318 0.0001520 + 18 HYDROGEN 1.0 -0.0000555 0.0000099 -0.0000873 + 19 HYDROGEN 1.0 0.0000156 -0.0000049 0.0000120 + 20 HYDROGEN 1.0 0.0000086 -0.0000929 0.0000223 + 21 HYDROGEN 1.0 -0.0000470 0.0000466 0.0000873 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7162795 -0.0001374 + 2 SYM.CRD. 1.1581960 -0.0000386 + 3 SYM.CRD. 0.1500915 -0.0000822 + 4 SYM.CRD. -0.8529383 -0.0001102 + 5 SYM.CRD. 1.4892847 -0.0000493 + 6 SYM.CRD. -2.7736512 0.0000164 + 7 SYM.CRD. 1.0642477 -0.0000250 + 8 SYM.CRD. 0.1357629 -0.0001251 + 9 SYM.CRD. 1.5069865 -0.0000158 + 10 SYM.CRD. 0.8213120 -0.0000527 + 11 SYM.CRD. 0.2385294 -0.0000224 + 12 SYM.CRD. -0.3320075 -0.0001160 + 13 SYM.CRD. -2.8173429 -0.0000903 + 14 SYM.CRD. 0.2552455 -0.0000029 + 15 SYM.CRD. 1.3477885 -0.0000249 + 16 SYM.CRD. 1.6645166 -0.0001282 + 17 SYM.CRD. 0.5253013 -0.0002706 + 18 SYM.CRD. -0.4343775 0.0002324 + 19 SYM.CRD. 0.2815223 0.0000508 + 20 SYM.CRD. -1.3658603 0.0000528 + 21 SYM.CRD. -1.0441475 -0.0000221 + 22 SYM.CRD. -0.9778288 -0.0001646 + 23 SYM.CRD. -1.4047224 0.0000962 + 24 SYM.CRD. 1.0747456 0.0000457 + 25 SYM.CRD. -0.0416919 0.0000377 + 26 SYM.CRD. -0.3029518 -0.0000191 + 27 SYM.CRD. 3.2790472 0.0000283 + 28 SYM.CRD. 0.2217785 -0.0000733 + 29 SYM.CRD. -0.8663485 0.0000581 + 30 SYM.CRD. -1.3129013 -0.0001811 + 31 SYM.CRD. -0.3706232 0.0000008 + 32 SYM.CRD. -0.5633090 -0.0000599 + 33 SYM.CRD. 0.4190994 -0.0000115 + 34 SYM.CRD. 0.0053015 -0.0000714 + 35 SYM.CRD. -0.6453613 0.0000361 + 36 SYM.CRD. 0.5526864 0.0000247 + 37 SYM.CRD. -0.0704343 -0.0000113 + 38 SYM.CRD. 0.2831215 -0.0000404 + 39 SYM.CRD. -0.6150122 -0.0000075 + 40 SYM.CRD. -0.1094268 -0.0000168 + 41 SYM.CRD. -0.0425173 -0.0001215 + 42 SYM.CRD. 0.1100045 0.0001256 + 43 SYM.CRD. 0.2961144 -0.0001230 + 44 SYM.CRD. 0.0173263 -0.0000674 + 45 SYM.CRD. 0.2841140 0.0001194 + 46 SYM.CRD. 0.1905029 -0.0001011 + 47 SYM.CRD. 0.0778064 0.0000347 + 48 SYM.CRD. 1.7949037 0.0000905 + 49 SYM.CRD. 0.2682597 -0.0001431 + 50 SYM.CRD. -0.3713327 0.0000276 + 51 SYM.CRD. -0.6429308 0.0001055 + 52 SYM.CRD. 0.3778862 0.0001103 + 53 SYM.CRD. 0.6243969 -0.0000868 + 54 SYM.CRD. -0.3052919 0.0001542 + 55 SYM.CRD. 0.5090276 0.0000297 + 56 SYM.CRD. -0.2103861 0.0001455 + 57 SYM.CRD. 0.4861274 -0.0001978 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006364 RMS GRADIENT = 0.0001607 + + NSERCH: 20 E= -648.1464777986 GRAD. MAX= 0.0006364 R.M.S.= 0.0001607 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000046536 + PREDICTED ENERGY CHANGE WAS -0.0000034883 RATIO= 1.334 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.010436 + RADIUS OF STEP TAKEN= 0.01044 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001489 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0906443674 -0.1907178088 0.3303572628 + CARBON 6.0 0.8004042949 2.0725370820 -0.6565982926 + CARBON 6.0 2.8344847740 0.9433220279 0.0148704587 + CARBON 6.0 2.1864010288 2.0790781432 -0.4884155720 + CARBON 6.0 -3.6444971716 0.9459078728 -0.0923653201 + CARBON 6.0 0.6909685311 -0.2245363599 0.1603046830 + CARBON 6.0 0.0578673328 0.9353597393 -0.3316179652 + OXYGEN 8.0 0.6312033152 -2.4974547520 0.9447497736 + OXYGEN 8.0 -1.9255183439 1.1443889185 1.6369287433 + OXYGEN 8.0 -1.3251143276 -1.5591975375 0.2661950197 + CARBON 6.0 0.0347914690 -1.5063190523 0.4980802088 + CARBON 6.0 -2.2567691427 1.0375410840 0.4623865960 + OXYGEN 8.0 -1.3253967451 1.0046611123 -0.5922939502 + HYDROGEN 1.0 -1.6528642041 -2.4473059802 0.5278993563 + HYDROGEN 1.0 2.5680657907 -1.0851004362 0.7134031627 + HYDROGEN 1.0 0.2735823656 2.9379068540 -1.0409275893 + HYDROGEN 1.0 3.9096117149 0.9435028356 0.1572584281 + HYDROGEN 1.0 2.7552544592 2.9669305600 -0.7447086798 + HYDROGEN 1.0 -3.7464334787 0.0114036105 -0.6526216142 + HYDROGEN 1.0 -4.3679429828 0.9758171918 0.7227964068 + HYDROGEN 1.0 -3.8328293883 1.7710248745 -0.7870139453 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480442 1.0837784 + 2 STRETCH 1 6 2.6652199 1.4103737 + 3 STRETCH 1 3 2.6313217 1.3924356 + 4 STRETCH 2 7 2.6389573 1.3964762 + 5 STRETCH 2 4 2.6383953 1.3961788 + 6 STRETCH 2 16 2.0476428 1.0835660 + 7 STRETCH 3 4 2.6478098 1.4011607 + 8 STRETCH 3 17 2.0494358 1.0845148 + 9 STRETCH 4 18 2.0506464 1.0851554 + 10 STRETCH 5 20 2.0603708 1.0903014 + 11 STRETCH 5 12 2.8295045 1.4973094 + 12 STRETCH 5 21 2.0690763 1.0949081 + 13 STRETCH 5 19 2.0679995 1.0943383 + 14 STRETCH 6 11 2.7950239 1.4790631 + 15 STRETCH 6 7 2.6645565 1.4100227 + 16 STRETCH 7 13 2.6632228 1.4093169 + 17 STRETCH 8 11 2.3432379 1.2399882 + 18 STRETCH 9 12 2.3149666 1.2250277 + 19 STRETCH 10 14 1.8560205 0.9821638 + 20 STRETCH 10 11 2.6088560 1.3805472 + 21 STRETCH 12 13 2.6596755 1.4074398 + 22 BEND 1 3 17 2.0943553 119.9977175 + 23 BEND 1 3 4 2.0880084 119.6340668 + 24 BEND 1 6 11 2.0191954 115.6913750 + 25 BEND 1 6 7 2.0577491 117.9003375 + 26 BEND 2 7 13 2.0250647 116.0276588 + 27 BEND 2 4 3 2.0928148 119.9094567 + 28 BEND 2 7 6 2.1086694 120.8178547 + 29 BEND 2 4 18 2.0895219 119.7207855 + 30 BEND 3 1 6 2.1204117 121.4906422 + 31 BEND 3 1 15 2.1139730 121.1217287 + 32 BEND 3 4 18 2.1008390 120.3692090 + 33 BEND 4 3 17 2.1008198 120.3681056 + 34 BEND 4 2 16 2.1195580 121.4417279 + 35 BEND 4 2 7 2.0985878 120.2402254 + 36 BEND 5 12 13 1.9116073 109.5270319 + 37 BEND 5 12 9 2.2283484 127.6749606 + 38 BEND 6 11 8 2.1670861 124.1648899 + 39 BEND 6 7 13 2.1479983 123.0712368 + 40 BEND 6 1 15 2.0487926 117.3871689 + 41 BEND 6 11 10 2.0173343 115.5847426 + 42 BEND 7 13 12 2.1083759 120.8010431 + 43 BEND 7 6 11 2.2060278 126.3960820 + 44 BEND 7 2 16 2.0650365 118.3178758 + 45 BEND 8 11 10 2.0986493 120.2437449 + 46 BEND 9 12 13 2.1431087 122.7910816 + 47 BEND 11 10 14 1.8950393 108.5777535 + 48 BEND 12 5 19 1.9052702 109.1639407 + 49 BEND 12 5 21 1.9266149 110.3869038 + 50 BEND 12 5 20 1.9137666 109.6507471 + 51 BEND 19 5 21 1.8783216 107.6198983 + 52 BEND 19 5 20 1.9223787 110.1441854 + 53 BEND 20 5 21 1.9172136 109.8482454 + 54 TORSION 1 6 7 13 3.0969277 177.4408839 + 55 TORSION 1 3 4 18 -3.1341514 -179.5736503 + 56 TORSION 1 6 7 2 0.0155696 0.8920748 + 57 TORSION 1 3 4 2 0.0121576 0.6965774 + 58 TORSION 1 6 11 10 -3.0861017 -176.8206010 + 59 TORSION 1 6 11 8 0.0391326 2.2421350 + 60 TORSION 2 7 6 11 -3.1027914 -177.7768516 + 61 TORSION 2 4 3 17 -3.1315425 -179.4241696 + 62 TORSION 2 7 13 12 -1.9455642 -111.4726196 + 63 TORSION 3 1 6 7 -0.0092494 -0.5299492 + 64 TORSION 3 4 2 16 3.1383642 179.8150261 + 65 TORSION 3 4 2 7 -0.0058981 -0.3379367 + 66 TORSION 3 1 6 11 3.1115923 178.2811072 + 67 TORSION 4 2 7 13 -3.0936503 -177.2531053 + 68 TORSION 4 3 1 15 3.1327040 179.4907176 + 69 TORSION 4 2 7 6 -0.0082264 -0.4713356 + 70 TORSION 4 3 1 6 -0.0044687 -0.2560360 + 71 TORSION 5 12 13 7 -3.0249414 -173.3163763 + 72 TORSION 6 11 10 14 -3.1373419 -179.7564507 + 73 TORSION 6 7 13 12 1.2535933 71.8256073 + 74 TORSION 6 7 2 16 3.1307790 179.3804206 + 75 TORSION 6 1 3 17 3.1392235 179.8642578 + 76 TORSION 7 6 11 10 0.0327075 1.8740010 + 77 TORSION 7 6 11 8 -3.1252435 -179.0632630 + 78 TORSION 7 2 4 18 3.1403801 179.9305279 + 79 TORSION 7 6 1 15 3.1366047 179.7142139 + 80 TORSION 7 13 12 9 0.1321917 7.5740264 + 81 TORSION 8 11 10 14 0.0199185 1.1412472 + 82 TORSION 9 12 5 19 -2.1194159 -121.4335846 + 83 TORSION 9 12 5 21 2.1025156 120.4652682 + 84 TORSION 9 12 5 20 -0.0120017 -0.6876464 + 85 TORSION 11 6 1 15 -0.0257389 -1.4747297 + 86 TORSION 11 6 7 13 -0.0214334 -1.2280425 + 87 TORSION 13 12 5 19 1.0386826 59.5121268 + 88 TORSION 13 12 5 21 -1.0225713 -58.5890205 + 89 TORSION 13 12 5 20 -3.1370886 -179.7419351 + 90 TORSION 13 7 2 16 0.0453550 2.5986509 + 91 TORSION 15 1 3 17 -0.0067891 -0.3889886 + 92 TORSION 16 2 4 18 0.0014572 0.0834906 + 93 TORSION 17 3 4 18 0.0053338 0.3056028 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858793 * 1.3924356 * 2.4148565 * 5.8619503 + 2 CARB 2.7858793 * 0.0000000 2.4214624 * 1.3961788 * 4.6200434 + 3 CARB 1.3924356 * 2.4214624 * 0.0000000 1.4011607 * 6.4798698 + 4 CARB 2.4148565 * 1.3961788 * 1.4011607 * 0.0000000 5.9531760 + 5 CARB 5.8619503 4.6200434 6.4798698 5.9531760 0.0000000 + 6 CARB 1.4103737 * 2.4404616 * 2.4453438 * 2.8220199 * 4.4977822 + 7 CARB 2.4162873 * 1.3964762 * 2.7981640 * 2.4214320 * 3.7101019 + 8 OXYG 2.7979424 * 4.8453865 4.1902350 5.0415530 5.5869463 + 9 OXYG 4.4293568 3.6813557 5.0328054 4.7221408 2.4463730 * + 10 OXYG 3.6802528 4.3080011 4.8608675 5.1124580 3.4327329 + 11 CARB 2.4465218 * 3.8376629 3.7513352 4.2962391 4.4608528 + 12 CARB 4.5195194 3.4160874 5.1117526 4.6616076 1.4973094 * + 13 OXYG 3.7349100 2.3798160 * 4.2044055 3.6739470 2.3731008 * + 14 HYDR 4.3755079 5.2773613 5.6476418 6.0217113 3.9831182 + 15 HYDR 1.0837784 * 3.8693935 2.1618105 * 3.4061800 6.5856052 + 16 HYDR 3.8691638 1.0835660 * 3.4134000 2.1683476 * 4.4965740 + 17 HYDR 2.1505957 * 3.4065014 1.0845148 * 2.1623786 * 7.5582325 + 18 HYDR 3.4012081 2.1515442 * 2.1629215 * 1.0851554 * 6.7429152 + 19 HYDR 5.9227171 4.9921960 6.6800077 6.2849636 1.0943383 * + 20 HYDR 6.5748128 5.4605254 7.2372081 6.7560080 1.0903014 * + 21 HYDR 6.3391241 4.6448651 6.7661798 6.0345002 1.0949081 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103737 * 2.4162873 * 2.7979424 * 4.4293568 3.6802528 + 2 CARB 2.4404616 * 1.3964762 * 4.8453865 3.6813557 4.3080011 + 3 CARB 2.4453438 * 2.7981640 * 4.1902350 5.0328054 4.8608675 + 4 CARB 2.8220199 * 2.4214320 * 5.0415530 4.7221408 5.1124580 + 5 CARB 4.4977822 3.7101019 5.5869463 2.4463730 * 3.4327329 + 6 CARB 0.0000000 1.4100227 * 2.4052202 * 3.3015721 2.4201494 * + 7 CARB 1.4100227 * 0.0000000 3.7070263 2.8022648 * 2.9142468 * + 8 OXYG 2.4052202 * 3.7070263 0.0000000 4.5032169 2.2733108 * + 9 OXYG 3.3015721 2.8022648 * 4.5032169 0.0000000 3.0901093 + 10 OXYG 2.4201494 * 2.9142468 * 2.2733108 * 3.0901093 0.0000000 + 11 CARB 1.4790631 * 2.5789003 * 1.2399882 * 3.4879856 1.3805472 * + 12 CARB 3.2207531 2.4491685 * 4.5901258 1.2250277 * 2.7657772 * + 13 OXYG 2.4785197 * 1.4093169 * 4.2959985 2.3128129 * 2.7037704 * + 14 HYDR 3.2510587 3.8868753 2.3223358 * 3.7688936 0.9821638 * + 15 HYDR 2.1377518 * 3.3875396 2.4082571 * 5.1005706 3.9473554 + 16 HYDR 3.4085506 2.1353801 * 5.7977550 3.9017515 4.9485704 + 17 HYDR 3.4240311 3.8826539 4.8174987 6.0231655 5.8032519 + 18 HYDR 3.9071456 3.4020319 6.1012597 5.5590907 6.1771491 + 19 HYDR 4.5174167 3.9280330 5.2924162 3.1371051 3.0288279 + 20 HYDR 5.2297066 4.5498597 6.0913336 2.6133298 * 3.9866767 + 21 HYDR 5.0343247 4.0054017 6.4145547 3.1473808 4.2997983 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4465218 * 4.5195194 3.7349100 4.3755079 1.0837784 * + 2 CARB 3.8376629 3.4160874 2.3798160 * 5.2773613 3.8693935 + 3 CARB 3.7513352 5.1117526 4.2044055 5.6476418 2.1618105 * + 4 CARB 4.2962391 4.6616076 3.6739470 6.0217113 3.4061800 + 5 CARB 4.4608528 1.4973094 * 2.3731008 * 3.9831182 6.5856052 + 6 CARB 1.4790631 * 3.2207531 2.4785197 * 3.2510587 2.1377518 * + 7 CARB 2.5789003 * 2.4491685 * 1.4093169 * 3.8868753 3.3875396 + 8 OXYG 1.2399882 * 4.5901258 4.2959985 2.3223358 * 2.4082571 * + 9 OXYG 3.4879856 1.2250277 * 2.3128129 * 3.7688936 5.1005706 + 10 OXYG 1.3805472 * 2.7657772 * 2.7037704 * 0.9821638 * 3.9473554 + 11 CARB 0.0000000 3.4239960 3.0568038 1.9324925 * 2.5770658 * + 12 CARB 3.4239960 0.0000000 1.4074398 * 3.5373934 5.2770871 + 13 OXYG 3.0568038 1.4074398 * 0.0000000 3.6439189 4.6077108 + 14 HYDR 1.9324925 * 3.5373934 3.6439189 0.0000000 4.4391740 + 15 HYDR 2.5770658 * 5.2770871 4.6077108 4.4391740 0.0000000 + 16 HYDR 4.7092154 3.5034301 2.5486164 * 5.9306772 4.9524659 + 17 HYDR 4.5969575 6.1746416 5.2887506 6.5250362 2.4948494 * + 18 HYDR 5.3810227 5.5045439 4.5305017 7.0968302 4.3104623 + 19 HYDR 4.2338232 2.1249238 * 2.6175597 * 3.4383012 6.5529570 + 20 HYDR 5.0592063 2.1280691 * 3.3147220 4.3734894 7.2357230 + 21 HYDR 5.2298127 2.1407863 * 2.6291534 * 4.9270235 7.1679957 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8691638 2.1505957 * 3.4012081 5.9227171 6.5748128 + 2 CARB 1.0835660 * 3.4065014 2.1515442 * 4.9921960 5.4605254 + 3 CARB 3.4134000 1.0845148 * 2.1629215 * 6.6800077 7.2372081 + 4 CARB 2.1683476 * 2.1623786 * 1.0851554 * 6.2849636 6.7560080 + 5 CARB 4.4965740 7.5582325 6.7429152 1.0943383 * 1.0903014 * + 6 CARB 3.4085506 3.4240311 3.9071456 4.5174167 5.2297066 + 7 CARB 2.1353801 * 3.8826539 3.4020319 3.9280330 4.5498597 + 8 OXYG 5.7977550 4.8174987 6.1012597 5.2924162 6.0913336 + 9 OXYG 3.9017515 6.0231655 5.5590907 3.1371051 2.6133298 * + 10 OXYG 4.9485704 5.8032519 6.1771491 3.0288279 3.9866767 + 11 CARB 4.7092154 4.5969575 5.3810227 4.2338232 5.0592063 + 12 CARB 3.5034301 6.1746416 5.5045439 2.1249238 * 2.1280691 * + 13 OXYG 2.5486164 * 5.2887506 4.5305017 2.6175597 * 3.3147220 + 14 HYDR 5.9306772 6.5250362 7.0968302 3.4383012 4.3734894 + 15 HYDR 4.9524659 2.4948494 * 4.3104623 6.5529570 7.2357230 + 16 HYDR 0.0000000 4.3167125 2.4994568 * 4.9875575 5.3389396 + 17 HYDR 4.3167125 0.0000000 2.4980683 * 7.7549818 8.2969144 + 18 HYDR 2.4994568 * 2.4980683 * 0.0000000 7.1425182 7.5404274 + 19 HYDR 4.9875575 7.7549818 7.1425182 0.0000000 1.7911288 * + 20 HYDR 5.3389396 8.2969144 7.5404274 1.7911288 * 0.0000000 + 21 HYDR 4.2765293 7.8435857 6.6958815 1.7668595 * 1.7883593 * + + 21 HYDR + + 1 CARB 6.3391241 + 2 CARB 4.6448651 + 3 CARB 6.7661798 + 4 CARB 6.0345002 + 5 CARB 1.0949081 * + 6 CARB 5.0343247 + 7 CARB 4.0054017 + 8 OXYG 6.4145547 + 9 OXYG 3.1473808 + 10 OXYG 4.2997983 + 11 CARB 5.2298127 + 12 CARB 2.1407863 * + 13 OXYG 2.6291534 * + 14 HYDR 4.9270235 + 15 HYDR 7.1679957 + 16 HYDR 4.2765293 + 17 HYDR 7.8435857 + 18 HYDR 6.6958815 + 19 HYDR 1.7668595 * + 20 HYDR 1.7883593 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448113205 -648.1448113205 0.003657362 0.001261438 0.000000000 1.000000000 25778000 595481 + 2 1 0 -648.1448689200 -0.0000575995 0.002285099 0.000774636 0.000000000 1.000000000 23835579 728117 + 3 2 0 -648.1448615431 0.0000073770 0.001380057 0.001456913 0.000000000 1.000000000 22590457 765537 + 4 3 0 -648.1448734943 -0.0000119512 0.000323566 0.000141294 0.000000000 1.000000000 22012602 781428 + 5 4 0 -648.1448737823 -0.0000002881 0.000063823 0.000037763 0.000000000 1.000000000 20129827 829965 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464459805 -0.0015721982 0.003837414 0.001198329 25777978 595484 + 7 6 0 -648.1464767078 -0.0000307272 0.001997587 0.000713171 23783688 729846 + 8 7 0 -648.1464724398 0.0000042679 0.001136499 0.001196349 22429248 769959 + 9 8 0 -648.1464804511 -0.0000080113 0.000295961 0.000130038 21797455 787272 + 10 9 0 -648.1464806959 -0.0000002448 0.000052246 0.000032546 20001717 833126 + 11 10 0 -648.1464807118 -0.0000000159 0.000031758 0.000024357 18736724 861701 + 12 11 0 -648.1464807151 -0.0000000033 0.000010770 0.000010808 17338524 893542 + 13 12 0 -648.1464807158 -0.0000000006 0.000003403 0.000003199 15785890 926767 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464807158 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3218348515 + TOTAL ELECTRON NUMBER = 94.0001069778 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.74 TOTAL CPU TIME = 2865.5 ( 47.8 MIN) + TOTAL WALL CLOCK TIME= 2867.7 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2865.7 ( 47.8 MIN) + TOTAL WALL CLOCK TIME= 2867.9 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.10 TOTAL CPU TIME = 2895.8 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2898.0 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 2898.7 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 21 ENERGY= -648.1464807 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002941 0.0000843 -0.0001926 + 2 CARBON 6.0 0.0002135 0.0001169 0.0000696 + 3 CARBON 6.0 -0.0000710 -0.0000729 -0.0000375 + 4 CARBON 6.0 -0.0000237 -0.0000474 0.0000055 + 5 CARBON 6.0 0.0001404 0.0000510 -0.0001326 + 6 CARBON 6.0 -0.0001368 0.0001053 0.0005512 + 7 CARBON 6.0 -0.0001371 -0.0001039 -0.0003737 + 8 OXYGEN 8.0 0.0000170 -0.0000758 -0.0000491 + 9 OXYGEN 8.0 0.0000306 -0.0000214 0.0000709 + 10 OXYGEN 8.0 -0.0000968 0.0001377 0.0003558 + 11 CARBON 6.0 0.0000669 -0.0000353 -0.0003630 + 12 CARBON 6.0 -0.0001260 0.0002383 0.0000159 + 13 OXYGEN 8.0 0.0001118 -0.0002057 0.0000759 + 14 HYDROGEN 1.0 0.0000349 -0.0000647 -0.0001491 + 15 HYDROGEN 1.0 -0.0001283 -0.0000581 0.0000560 + 16 HYDROGEN 1.0 -0.0000598 -0.0000606 -0.0000782 + 17 HYDROGEN 1.0 -0.0000139 0.0000471 0.0001271 + 18 HYDROGEN 1.0 -0.0000188 -0.0000096 -0.0000816 + 19 HYDROGEN 1.0 -0.0000183 -0.0000135 0.0000285 + 20 HYDROGEN 1.0 -0.0000182 -0.0000818 -0.0000007 + 21 HYDROGEN 1.0 -0.0000605 0.0000699 0.0001015 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7168445 0.0001124 + 2 SYM.CRD. 1.1576260 -0.0000141 + 3 SYM.CRD. 0.1493861 -0.0000062 + 4 SYM.CRD. -0.8537448 -0.0000330 + 5 SYM.CRD. 1.4900087 0.0000453 + 6 SYM.CRD. -2.7717218 0.0000955 + 7 SYM.CRD. 1.0664914 0.0000781 + 8 SYM.CRD. 0.1361301 -0.0000715 + 9 SYM.CRD. 1.5067171 -0.0000235 + 10 SYM.CRD. 0.8215363 -0.0000224 + 11 SYM.CRD. 0.2386340 0.0000426 + 12 SYM.CRD. -0.3304747 -0.0001236 + 13 SYM.CRD. -2.8169398 -0.0001622 + 14 SYM.CRD. 0.2551801 -0.0000645 + 15 SYM.CRD. 1.3475292 -0.0000599 + 16 SYM.CRD. 1.6655613 -0.0000223 + 17 SYM.CRD. 0.5272750 -0.0002856 + 18 SYM.CRD. -0.4361870 0.0001651 + 19 SYM.CRD. 0.2814263 0.0000137 + 20 SYM.CRD. -1.3667548 0.0000170 + 21 SYM.CRD. -1.0438834 0.0000071 + 22 SYM.CRD. -0.9776372 -0.0001431 + 23 SYM.CRD. -1.4050222 0.0000732 + 24 SYM.CRD. 1.0739619 0.0000256 + 25 SYM.CRD. -0.0415390 0.0000752 + 26 SYM.CRD. -0.3029540 -0.0000220 + 27 SYM.CRD. 3.2779171 0.0000744 + 28 SYM.CRD. 0.2227468 -0.0000266 + 29 SYM.CRD. -0.8664445 -0.0000923 + 30 SYM.CRD. -1.3121223 -0.0002052 + 31 SYM.CRD. -0.3712651 0.0000779 + 32 SYM.CRD. -0.5629703 -0.0000023 + 33 SYM.CRD. 0.4193465 -0.0000303 + 34 SYM.CRD. 0.0054310 -0.0000521 + 35 SYM.CRD. -0.6448834 0.0000043 + 36 SYM.CRD. 0.5527774 -0.0000042 + 37 SYM.CRD. -0.0705209 0.0000043 + 38 SYM.CRD. 0.2830258 -0.0000423 + 39 SYM.CRD. -0.6145756 -0.0000252 + 40 SYM.CRD. -0.1091154 -0.0000155 + 41 SYM.CRD. -0.0421536 0.0000221 + 42 SYM.CRD. 0.1097696 0.0000698 + 43 SYM.CRD. 0.2969540 0.0001603 + 44 SYM.CRD. 0.0178180 0.0000765 + 45 SYM.CRD. 0.2832590 -0.0001390 + 46 SYM.CRD. 0.1903557 -0.0001347 + 47 SYM.CRD. 0.0777732 0.0000238 + 48 SYM.CRD. 1.7944653 0.0000438 + 49 SYM.CRD. 0.2685977 -0.0000457 + 50 SYM.CRD. -0.3714101 0.0000316 + 51 SYM.CRD. -0.6433683 0.0000400 + 52 SYM.CRD. 0.3777769 0.0000731 + 53 SYM.CRD. 0.6242618 -0.0001148 + 54 SYM.CRD. -0.3055982 0.0001098 + 55 SYM.CRD. 0.5086793 0.0000388 + 56 SYM.CRD. -0.2102098 0.0001341 + 57 SYM.CRD. 0.4862805 -0.0001806 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005540 RMS GRADIENT = 0.0001436 + + NSERCH: 21 E= -648.1464807158 GRAD. MAX= 0.0005540 R.M.S.= 0.0001436 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000029171 + PREDICTED ENERGY CHANGE WAS -0.0000021100 RATIO= 1.383 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011726 + RADIUS OF STEP TAKEN= 0.01173 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001269 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0908755673 -0.1906245961 0.3298935517 + CARBON 6.0 0.8011326414 2.0731608106 -0.6570307663 + CARBON 6.0 2.8349351942 0.9426179700 0.0132771202 + CARBON 6.0 2.1869519863 2.0788714217 -0.4898557621 + CARBON 6.0 -3.6444047423 0.9470775827 -0.0924486602 + CARBON 6.0 0.6908755629 -0.2237415463 0.1601937959 + CARBON 6.0 0.0581036291 0.9360449768 -0.3315962649 + OXYGEN 8.0 0.6296263996 -2.4951056568 0.9493517836 + OXYGEN 8.0 -1.9253773078 1.1381304025 1.6377002213 + OXYGEN 8.0 -1.3251125013 -1.5589527885 0.2627097625 + CARBON 6.0 0.0341245433 -1.5048476175 0.4994096161 + CARBON 6.0 -2.2567640929 1.0354068757 0.4629552023 + OXYGEN 8.0 -1.3251918174 1.0066014732 -0.5919997044 + HYDROGEN 1.0 -1.6533548298 -2.4464187377 0.5260534578 + HYDROGEN 1.0 2.5672237587 -1.0855904100 0.7129099395 + HYDROGEN 1.0 0.2736783737 2.9384332081 -1.0407286238 + HYDROGEN 1.0 3.9102446253 0.9430846512 0.1543025859 + HYDROGEN 1.0 2.7567832040 2.9660054529 -0.7464760150 + HYDROGEN 1.0 -3.7475898205 0.0143391244 -0.6554464708 + HYDROGEN 1.0 -4.3683726588 0.9761022005 0.7222600059 + HYDROGEN 1.0 -3.8309359319 1.7742393531 -0.7851814843 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480419 1.0837772 + 2 STRETCH 1 6 2.6657161 1.4106363 + 3 STRETCH 1 3 2.6308009 1.3921600 + 4 STRETCH 2 7 2.6395570 1.3967935 + 5 STRETCH 2 4 2.6378269 1.3958780 + 6 STRETCH 2 16 2.0476542 1.0835720 + 7 STRETCH 3 4 2.6483799 1.4014624 + 8 STRETCH 3 17 2.0494414 1.0845178 + 9 STRETCH 4 18 2.0506517 1.0851582 + 10 STRETCH 5 20 2.0603406 1.0902854 + 11 STRETCH 5 12 2.8294330 1.4972715 + 12 STRETCH 5 21 2.0691156 1.0949289 + 13 STRETCH 5 19 2.0680327 1.0943559 + 14 STRETCH 6 11 2.7950204 1.4790612 + 15 STRETCH 6 7 2.6640194 1.4097385 + 16 STRETCH 7 13 2.6633034 1.4093596 + 17 STRETCH 8 11 2.3433222 1.2400328 + 18 STRETCH 9 12 2.3147371 1.2249062 + 19 STRETCH 10 14 1.8560618 0.9821857 + 20 STRETCH 10 11 2.6092453 1.3807532 + 21 STRETCH 12 13 2.6601453 1.4076884 + 22 BEND 1 3 17 2.0952068 120.0465079 + 23 BEND 1 3 4 2.0880639 119.6372471 + 24 BEND 1 6 11 2.0190901 115.6853434 + 25 BEND 1 6 7 2.0579653 117.9127256 + 26 BEND 2 7 13 2.0245157 115.9962080 + 27 BEND 2 4 3 2.0929053 119.9146417 + 28 BEND 2 7 6 2.1086053 120.8141816 + 29 BEND 2 4 18 2.0901881 119.7589545 + 30 BEND 3 1 6 2.1202073 121.4789311 + 31 BEND 3 1 15 2.1149180 121.1758776 + 32 BEND 3 4 18 2.1000822 120.3258471 + 33 BEND 4 3 17 2.0999129 120.3161438 + 34 BEND 4 2 16 2.1204686 121.4939026 + 35 BEND 4 2 7 2.0984961 120.2349686 + 36 BEND 5 12 13 1.9114653 109.5188963 + 37 BEND 5 12 9 2.2286656 127.6931335 + 38 BEND 6 11 8 2.1672035 124.1716110 + 39 BEND 6 7 13 2.1486168 123.1066759 + 40 BEND 6 1 15 2.0480488 117.3445544 + 41 BEND 6 11 10 2.0172146 115.5778802 + 42 BEND 7 13 12 2.1084143 120.8032396 + 43 BEND 7 6 11 2.2059338 126.3906952 + 44 BEND 7 2 16 2.0642178 118.2709660 + 45 BEND 8 11 10 2.0986232 120.2422506 + 46 BEND 9 12 13 2.1429134 122.7798922 + 47 BEND 11 10 14 1.8948703 108.5680683 + 48 BEND 12 5 19 1.9055114 109.1777613 + 49 BEND 12 5 21 1.9262390 110.3653665 + 50 BEND 12 5 20 1.9141441 109.6723777 + 51 BEND 19 5 21 1.8779384 107.5979456 + 52 BEND 19 5 20 1.9225071 110.1515433 + 53 BEND 20 5 21 1.9172126 109.8481900 + 54 TORSION 1 6 7 13 3.0969955 177.4447706 + 55 TORSION 1 3 4 18 -3.1345507 -179.5965233 + 56 TORSION 1 6 7 2 0.0155424 0.8905126 + 57 TORSION 1 3 4 2 0.0117906 0.6755533 + 58 TORSION 1 6 11 10 -3.0816282 -176.5642885 + 59 TORSION 1 6 11 8 0.0416972 2.3890749 + 60 TORSION 2 7 6 11 -3.1037596 -177.8323280 + 61 TORSION 2 4 3 17 -3.1318202 -179.4400797 + 62 TORSION 2 7 13 12 -1.9496307 -111.7056120 + 63 TORSION 3 1 6 7 -0.0099363 -0.5693092 + 64 TORSION 3 4 2 16 3.1379667 179.7922473 + 65 TORSION 3 4 2 7 -0.0062323 -0.3570863 + 66 TORSION 3 1 6 11 3.1117455 178.2898815 + 67 TORSION 4 2 7 13 -3.0932434 -177.2297890 + 68 TORSION 4 3 1 15 3.1328106 179.4968265 + 69 TORSION 4 2 7 6 -0.0076931 -0.4407817 + 70 TORSION 4 3 1 6 -0.0035801 -0.2051235 + 71 TORSION 5 12 13 7 -3.0255656 -173.3521392 + 72 TORSION 6 11 10 14 -3.1371483 -179.7453574 + 73 TORSION 6 7 13 12 1.2494228 71.5866512 + 74 TORSION 6 7 2 16 3.1313761 179.4146361 + 75 TORSION 6 1 3 17 3.1400252 179.9101934 + 76 TORSION 7 6 11 10 0.0381074 2.1833943 + 77 TORSION 7 6 11 8 -3.1217525 -178.8632424 + 78 TORSION 7 2 4 18 3.1400819 179.9134379 + 79 TORSION 7 6 1 15 3.1366669 179.7177758 + 80 TORSION 7 13 12 9 0.1328068 7.6092691 + 81 TORSION 8 11 10 14 0.0219388 1.2570000 + 82 TORSION 9 12 5 19 -2.1190262 -121.4112565 + 83 TORSION 9 12 5 21 2.1034491 120.5187551 + 84 TORSION 9 12 5 20 -0.0110710 -0.6343228 + 85 TORSION 11 6 1 15 -0.0248366 -1.4230334 + 86 TORSION 11 6 7 13 -0.0223065 -1.2780700 + 87 TORSION 13 12 5 19 1.0403951 59.6102506 + 88 TORSION 13 12 5 21 -1.0203149 -58.4597378 + 89 TORSION 13 12 5 20 -3.1348350 -179.6128157 + 90 TORSION 13 7 2 16 0.0458259 2.6256288 + 91 TORSION 15 1 3 17 -0.0067694 -0.3878566 + 92 TORSION 16 2 4 18 0.0010956 0.0627715 + 93 TORSION 17 3 4 18 0.0050238 0.2878437 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860691 * 1.3921600 * 2.4149186 * 5.8622674 + 2 CARB 2.7860691 * 0.0000000 2.4215269 * 1.3958780 * 4.6205648 + 3 CARB 1.3921600 * 2.4215269 * 0.0000000 1.4014624 * 6.4802040 + 4 CARB 2.4149186 * 1.3958780 * 1.4014624 * 0.0000000 5.9534537 + 5 CARB 5.8622674 4.6205648 6.4802040 5.9534537 0.0000000 + 6 CARB 1.4106363 * 2.4404453 * 2.4451934 * 2.8218497 * 4.4976995 + 7 CARB 2.4164261 * 1.3967935 * 2.7981734 * 2.4213826 * 3.7102401 + 8 OXYG 2.7981441 * 4.8455070 4.1901750 5.0416116 5.5858138 + 9 OXYG 4.4278929 3.6842813 5.0336419 4.7246947 2.4464202 * + 10 OXYG 3.6804633 4.3080263 4.8606656 5.1122125 3.4329932 + 11 CARB 2.4466595 * 3.8376816 3.7511269 4.2960859 4.4602479 + 12 CARB 4.5191624 3.4178991 5.1123597 4.6629690 1.4972715 * + 13 OXYG 3.7353385 2.3797129 * 4.2044156 3.6736018 2.3731504 * + 14 HYDR 4.3756539 5.2773854 5.6474115 6.0214848 3.9827932 + 15 HYDR 1.0837772 * 3.8695639 2.1621250 * 3.4066216 6.5851857 + 16 HYDR 3.8693428 1.0835720 * 3.4138311 2.1686224 * 4.4962326 + 17 HYDR 2.1508679 * 3.4061578 1.0845178 * 2.1621029 * 7.5586791 + 18 HYDR 3.4009289 2.1516833 * 2.1627366 * 1.0851582 * 6.7438141 + 19 HYDR 5.9245745 4.9929576 6.6812071 6.2855788 1.0943559 * + 20 HYDR 6.5754917 5.4616633 7.2381919 6.7570412 1.0902854 * + 21 HYDR 6.3381333 4.6434724 6.7648332 6.0328263 1.0949289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4106363 * 2.4164261 * 2.7981441 * 4.4278929 3.6804633 + 2 CARB 2.4404453 * 1.3967935 * 4.8455070 3.6842813 4.3080263 + 3 CARB 2.4451934 * 2.7981734 * 4.1901750 5.0336419 4.8606656 + 4 CARB 2.8218497 * 2.4213826 * 5.0416116 4.7246947 5.1122125 + 5 CARB 4.4976995 3.7102401 5.5858138 2.4464202 * 3.4329932 + 6 CARB 0.0000000 1.4097385 * 2.4053309 * 3.2988634 2.4202286 * + 7 CARB 1.4097385 * 0.0000000 3.7067858 2.8023497 * 2.9140179 * + 8 OXYG 2.4053309 * 3.7067858 0.0000000 4.4946937 2.2735135 * + 9 OXYG 3.2988634 2.8023497 * 4.4946937 0.0000000 3.0862881 + 10 OXYG 2.4202286 * 2.9140179 * 2.2735135 * 3.0862881 0.0000000 + 11 CARB 1.4790612 * 2.5785854 * 1.2400328 * 3.4814775 1.3807532 * + 12 CARB 3.2195805 2.4494484 * 4.5861041 1.2249062 * 2.7638334 * + 13 OXYG 2.4787228 * 1.4093596 * 4.2963975 2.3128087 * 2.7041814 * + 14 HYDR 3.2510865 3.8866070 2.3224029 * 3.7628111 0.9821857 * + 15 HYDR 2.1375128 * 3.3872831 2.4076797 * 5.0974146 3.9467751 + 16 HYDR 3.4081692 2.1351580 * 5.7974532 3.9052423 4.9478849 + 17 HYDR 3.4243036 3.8826714 4.8182685 6.0243667 5.8035255 + 18 HYDR 3.9069823 3.4023134 6.1011771 5.5630972 6.1770200 + 19 HYDR 4.5190626 3.9290868 5.2945927 3.1371782 3.0309495 + 20 HYDR 5.2298696 4.5503747 6.0894047 2.6139071 * 3.9873704 + 21 HYDR 5.0331343 4.0041151 6.4134646 3.1474027 4.2996973 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466595 * 4.5191624 3.7353385 4.3756539 1.0837772 * + 2 CARB 3.8376816 3.4178991 2.3797129 * 5.2773854 3.8695639 + 3 CARB 3.7511269 5.1123597 4.2044156 5.6474115 2.1621250 * + 4 CARB 4.2960859 4.6629690 3.6736018 6.0214848 3.4066216 + 5 CARB 4.4602479 1.4972715 * 2.3731504 * 3.9827932 6.5851857 + 6 CARB 1.4790612 * 3.2195805 2.4787228 * 3.2510865 2.1375128 * + 7 CARB 2.5785854 * 2.4494484 * 1.4093596 * 3.8866070 3.3872831 + 8 OXYG 1.2400328 * 4.5861041 4.2963975 2.3224029 * 2.4076797 * + 9 OXYG 3.4814775 1.2249062 * 2.3128087 * 3.7628111 5.0974146 + 10 OXYG 1.3807532 * 2.7638334 * 2.7041814 * 0.9821857 * 3.9467751 + 11 CARB 0.0000000 3.4208760 3.0571706 1.9325767 * 2.5764221 * + 12 CARB 3.4208760 0.0000000 1.4076884 * 3.5342883 5.2756010 + 13 OXYG 3.0571706 1.4076884 * 0.0000000 3.6443219 4.6077061 + 14 HYDR 1.9325767 * 3.5342883 3.6443219 0.0000000 4.4384741 + 15 HYDR 2.5764221 * 5.2756010 4.6077061 4.4384741 0.0000000 + 16 HYDR 4.7087319 3.5050982 2.5474924 * 5.9299995 4.9526119 + 17 HYDR 4.5973664 6.1754179 5.2887424 6.5253790 2.4962511 * + 18 HYDR 5.3808576 5.5068676 4.5305239 7.0966883 4.3105880 + 19 HYDR 4.2359160 2.1250795 * 2.6185153 * 3.4405075 6.5543203 + 20 HYDR 5.0583353 2.1282967 * 3.3149900 4.3730388 7.2355485 + 21 HYDR 5.2288888 2.1404989 * 2.6278015 * 4.9269820 7.1665439 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693428 2.1508679 * 3.4009289 5.9245745 6.5754917 + 2 CARB 1.0835720 * 3.4061578 2.1516833 * 4.9929576 5.4616633 + 3 CARB 3.4138311 1.0845178 * 2.1627366 * 6.6812071 7.2381919 + 4 CARB 2.1686224 * 2.1621029 * 1.0851582 * 6.2855788 6.7570412 + 5 CARB 4.4962326 7.5586791 6.7438141 1.0943559 * 1.0902854 * + 6 CARB 3.4081692 3.4243036 3.9069823 4.5190626 5.2298696 + 7 CARB 2.1351580 * 3.8826714 3.4023134 3.9290868 4.5503747 + 8 OXYG 5.7974532 4.8182685 6.1011771 5.2945927 6.0894047 + 9 OXYG 3.9052423 6.0243667 5.5630972 3.1371782 2.6139071 * + 10 OXYG 4.9478849 5.8035255 6.1770200 3.0309495 3.9873704 + 11 CARB 4.7087319 4.5973664 5.3808576 4.2359160 5.0583353 + 12 CARB 3.5050982 6.1754179 5.5068676 2.1250795 * 2.1282967 * + 13 OXYG 2.5474924 * 5.2887424 4.5305239 2.6185153 * 3.3149900 + 14 HYDR 5.9299995 6.5253790 7.0966883 3.4405075 4.3730388 + 15 HYDR 4.9526119 2.4962511 * 4.3105880 6.5543203 7.2355485 + 16 HYDR 0.0000000 4.3167267 2.5006308 * 4.9869195 5.3392424 + 17 HYDR 4.3167267 0.0000000 2.4968148 * 7.7563323 8.2981426 + 18 HYDR 2.5006308 * 2.4968148 * 0.0000000 7.1433528 7.5421977 + 19 HYDR 4.9869195 7.7563323 7.1433528 0.0000000 1.7912104 * + 20 HYDR 5.3392424 8.2981426 7.5421977 1.7912104 * 0.0000000 + 21 HYDR 4.2741678 7.8421505 6.6947627 1.7666427 * 1.7883627 * + + 21 HYDR + + 1 CARB 6.3381333 + 2 CARB 4.6434724 + 3 CARB 6.7648332 + 4 CARB 6.0328263 + 5 CARB 1.0949289 * + 6 CARB 5.0331343 + 7 CARB 4.0041151 + 8 OXYG 6.4134646 + 9 OXYG 3.1474027 + 10 OXYG 4.2996973 + 11 CARB 5.2288888 + 12 CARB 2.1404989 * + 13 OXYG 2.6278015 * + 14 HYDR 4.9269820 + 15 HYDR 7.1665439 + 16 HYDR 4.2741678 + 17 HYDR 7.8421505 + 18 HYDR 6.6947627 + 19 HYDR 1.7666427 * + 20 HYDR 1.7883627 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2898.7 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2898.8 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448161257 -648.1448161257 0.003415172 0.001180106 0.000000000 1.000000000 25779883 595476 + 2 1 0 -648.1448755415 -0.0000594158 0.002323150 0.000783645 0.000000000 1.000000000 23831055 728058 + 3 2 0 -648.1448679683 0.0000075732 0.001410934 0.001478470 0.000000000 1.000000000 22605759 765160 + 4 3 0 -648.1448803072 -0.0000123389 0.000333502 0.000148318 0.000000000 1.000000000 22042194 780729 + 5 4 0 -648.1448806024 -0.0000002952 0.000063438 0.000037859 0.000000000 1.000000000 20147339 829390 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464494143 -0.0015688119 0.003906078 0.001201263 25779940 595469 + 7 6 0 -648.1464799318 -0.0000305175 0.002000100 0.000714711 23785266 729802 + 8 7 0 -648.1464756709 0.0000042609 0.001143255 0.001192437 22434590 769865 + 9 8 0 -648.1464837268 -0.0000080559 0.000295628 0.000131187 21800433 787184 + 10 9 0 -648.1464839736 -0.0000002468 0.000052028 0.000032407 20008170 832957 + 11 10 0 -648.1464839891 -0.0000000155 0.000031874 0.000025202 18729432 861812 + 12 11 0 -648.1464839925 -0.0000000034 0.000010708 0.000010856 17343423 893488 + 13 12 0 -648.1464839931 -0.0000000006 0.000003377 0.000003202 15788526 926675 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464839931 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3217054746 + TOTAL ELECTRON NUMBER = 94.0001141378 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.86 TOTAL CPU TIME = 2998.6 ( 50.0 MIN) + TOTAL WALL CLOCK TIME= 3000.9 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2998.8 ( 50.0 MIN) + TOTAL WALL CLOCK TIME= 3001.1 SECONDS, CPU UTILIZATION IS 99.92% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.02 TOTAL CPU TIME = 3028.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3031.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 22 ENERGY= -648.1464840 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0005457 0.0002323 -0.0001361 + 2 CARBON 6.0 0.0005031 0.0002781 0.0000509 + 3 CARBON 6.0 -0.0000979 -0.0003494 0.0000443 + 4 CARBON 6.0 -0.0002602 0.0000694 -0.0000676 + 5 CARBON 6.0 0.0001422 0.0000482 -0.0000623 + 6 CARBON 6.0 -0.0002252 0.0002100 0.0003803 + 7 CARBON 6.0 -0.0001563 -0.0003475 -0.0002634 + 8 OXYGEN 8.0 0.0000823 -0.0001768 -0.0000813 + 9 OXYGEN 8.0 0.0000284 0.0000078 -0.0000833 + 10 OXYGEN 8.0 -0.0002065 0.0001472 0.0002508 + 11 CARBON 6.0 0.0000796 0.0000981 -0.0001666 + 12 CARBON 6.0 -0.0001885 0.0001179 0.0002127 + 13 OXYGEN 8.0 0.0001341 -0.0001494 -0.0000248 + 14 HYDROGEN 1.0 0.0000325 -0.0000770 -0.0001224 + 15 HYDROGEN 1.0 -0.0002043 -0.0001046 0.0000366 + 16 HYDROGEN 1.0 -0.0001348 -0.0000934 -0.0000566 + 17 HYDROGEN 1.0 -0.0000073 0.0001256 0.0000860 + 18 HYDROGEN 1.0 0.0000375 -0.0000392 -0.0000626 + 19 HYDROGEN 1.0 -0.0000191 -0.0000012 0.0000005 + 20 HYDROGEN 1.0 -0.0000338 -0.0000650 -0.0000200 + 21 HYDROGEN 1.0 -0.0000517 0.0000689 0.0000850 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7166507 0.0000548 + 2 SYM.CRD. 1.1578208 0.0000106 + 3 SYM.CRD. 0.1485508 -0.0000627 + 4 SYM.CRD. -0.8554678 -0.0000711 + 5 SYM.CRD. 1.4901688 0.0001140 + 6 SYM.CRD. -2.7706732 0.0000958 + 7 SYM.CRD. 1.0679081 0.0000794 + 8 SYM.CRD. 0.1362691 -0.0000008 + 9 SYM.CRD. 1.5066252 0.0000131 + 10 SYM.CRD. 0.8218120 0.0000207 + 11 SYM.CRD. 0.2386388 0.0000863 + 12 SYM.CRD. -0.3287179 -0.0000830 + 13 SYM.CRD. -2.8161325 -0.0001659 + 14 SYM.CRD. 0.2552450 -0.0000876 + 15 SYM.CRD. 1.3474357 -0.0000864 + 16 SYM.CRD. 1.6666382 0.0000852 + 17 SYM.CRD. 0.5298110 -0.0002648 + 18 SYM.CRD. -0.4379854 0.0001676 + 19 SYM.CRD. 0.2811293 0.0000573 + 20 SYM.CRD. -1.3673097 0.0000799 + 21 SYM.CRD. -1.0436000 0.0000744 + 22 SYM.CRD. -0.9769036 -0.0001598 + 23 SYM.CRD. -1.4055125 0.0000768 + 24 SYM.CRD. 1.0731661 0.0000207 + 25 SYM.CRD. -0.0417173 0.0000551 + 26 SYM.CRD. -0.3028268 -0.0000077 + 27 SYM.CRD. 3.2770462 0.0000607 + 28 SYM.CRD. 0.2241886 0.0000526 + 29 SYM.CRD. -0.8658703 -0.0002494 + 30 SYM.CRD. -1.3109056 -0.0002259 + 31 SYM.CRD. -0.3719104 0.0000872 + 32 SYM.CRD. -0.5621236 -0.0000127 + 33 SYM.CRD. 0.4197390 0.0000000 + 34 SYM.CRD. 0.0058723 -0.0000284 + 35 SYM.CRD. -0.6441527 -0.0000567 + 36 SYM.CRD. 0.5532301 -0.0000177 + 37 SYM.CRD. -0.0704183 -0.0000450 + 38 SYM.CRD. 0.2830671 -0.0000089 + 39 SYM.CRD. -0.6141925 -0.0001300 + 40 SYM.CRD. -0.1088454 -0.0000277 + 41 SYM.CRD. -0.0417524 0.0001673 + 42 SYM.CRD. 0.1088532 -0.0000399 + 43 SYM.CRD. 0.2973316 0.0003756 + 44 SYM.CRD. 0.0183506 0.0002092 + 45 SYM.CRD. 0.2825099 -0.0002901 + 46 SYM.CRD. 0.1904498 -0.0000795 + 47 SYM.CRD. 0.0777287 0.0000034 + 48 SYM.CRD. 1.7936033 -0.0000322 + 49 SYM.CRD. 0.2696606 0.0000434 + 50 SYM.CRD. -0.3715202 0.0000283 + 51 SYM.CRD. -0.6440189 -0.0000218 + 52 SYM.CRD. 0.3770442 0.0000274 + 53 SYM.CRD. 0.6246570 -0.0001155 + 54 SYM.CRD. -0.3070068 0.0000384 + 55 SYM.CRD. 0.5081786 0.0000494 + 56 SYM.CRD. -0.2105497 0.0000976 + 57 SYM.CRD. 0.4870294 -0.0001354 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005473 RMS GRADIENT = 0.0001737 + + NSERCH: 22 E= -648.1464839931 GRAD. MAX= 0.0005473 R.M.S.= 0.0001737 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000032773 + PREDICTED ENERGY CHANGE WAS -0.0000021531 RATIO= 1.522 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022958 + RADIUS OF STEP TAKEN= 0.02296 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006022 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0909112649 -0.1904222656 0.3292523757 + CARBON 6.0 0.8017550325 2.0738861193 -0.6578790618 + CARBON 6.0 2.8353254314 0.9418092591 0.0107795984 + CARBON 6.0 2.1874876654 2.0786152711 -0.4921079145 + CARBON 6.0 -3.6444460003 0.9504976299 -0.0916101900 + CARBON 6.0 0.6906813978 -0.2228884036 0.1597282983 + CARBON 6.0 0.0583428369 0.9368882064 -0.3318082216 + OXYGEN 8.0 0.6270358166 -2.4906401364 0.9592816031 + OXYGEN 8.0 -1.9247324889 1.1290761715 1.6394039971 + OXYGEN 8.0 -1.3239905541 -1.5608898314 0.2533589132 + CARBON 6.0 0.0332572819 -1.5031014859 0.5012831670 + CARBON 6.0 -2.2565599384 1.0326343685 0.4642138253 + OXYGEN 8.0 -1.3252083203 1.0092799102 -0.5912834810 + HYDROGEN 1.0 -1.6530702477 -2.4471276767 0.5199032223 + HYDROGEN 1.0 2.5667699939 -1.0856327787 0.7122522575 + HYDROGEN 1.0 0.2738431745 2.9393678340 -1.0404542735 + HYDROGEN 1.0 3.9108906307 0.9423879103 0.1498432639 + HYDROGEN 1.0 2.7585602218 2.9648258231 -0.7491614908 + HYDROGEN 1.0 -3.7508658503 0.0202110800 -0.6581004548 + HYDROGEN 1.0 -4.3686735779 0.9796685495 0.7228228355 + HYDROGEN 1.0 -3.8274511813 1.7804882204 -0.7819307763 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480064 1.0837584 + 2 STRETCH 1 6 2.6660787 1.4108282 + 3 STRETCH 1 3 2.6304046 1.3919503 + 4 STRETCH 2 7 2.6400413 1.3970498 + 5 STRETCH 2 4 2.6373409 1.3956208 + 6 STRETCH 2 16 2.0476411 1.0835651 + 7 STRETCH 3 4 2.6489332 1.4017552 + 8 STRETCH 3 17 2.0494421 1.0845181 + 9 STRETCH 4 18 2.0506527 1.0851588 + 10 STRETCH 5 20 2.0602847 1.0902558 + 11 STRETCH 5 12 2.8294913 1.4973024 + 12 STRETCH 5 21 2.0691574 1.0949510 + 13 STRETCH 5 19 2.0680800 1.0943809 + 14 STRETCH 6 11 2.7951416 1.4791253 + 15 STRETCH 6 7 2.6634694 1.4094474 + 16 STRETCH 7 13 2.6636301 1.4095325 + 17 STRETCH 8 11 2.3432359 1.2399871 + 18 STRETCH 9 12 2.3148044 1.2249418 + 19 STRETCH 10 14 1.8561273 0.9822204 + 20 STRETCH 10 11 2.6095519 1.3809155 + 21 STRETCH 12 13 2.6604468 1.4078479 + 22 BEND 1 3 17 2.0961059 120.0980214 + 23 BEND 1 3 4 2.0881553 119.6424843 + 24 BEND 1 6 11 2.0189474 115.6771647 + 25 BEND 1 6 7 2.0580962 117.9202249 + 26 BEND 2 7 13 2.0236767 115.9481342 + 27 BEND 2 4 3 2.0929548 119.9174745 + 28 BEND 2 7 6 2.1087148 120.8204558 + 29 BEND 2 4 18 2.0911180 119.8122349 + 30 BEND 3 1 6 2.1200002 121.4670621 + 31 BEND 3 1 15 2.1152316 121.1938406 + 32 BEND 3 4 18 2.0991024 120.2697109 + 33 BEND 4 3 17 2.0989226 120.2594063 + 34 BEND 4 2 16 2.1211376 121.5322340 + 35 BEND 4 2 7 2.0983193 120.2248383 + 36 BEND 5 12 13 1.9113191 109.5105163 + 37 BEND 5 12 9 2.2288214 127.7020610 + 38 BEND 6 11 8 2.1673114 124.1777968 + 39 BEND 6 7 13 2.1493734 123.1500220 + 40 BEND 6 1 15 2.0479349 117.3380237 + 41 BEND 6 11 10 2.0170761 115.5699452 + 42 BEND 7 13 12 2.1085257 120.8096207 + 43 BEND 7 6 11 2.2059791 126.3932948 + 44 BEND 7 2 16 2.0637264 118.2428140 + 45 BEND 8 11 10 2.0985991 120.2408725 + 46 BEND 9 12 13 2.1428652 122.7771311 + 47 BEND 11 10 14 1.8947660 108.5620935 + 48 BEND 12 5 19 1.9059584 109.2033714 + 49 BEND 12 5 21 1.9255683 110.3269355 + 50 BEND 12 5 20 1.9144826 109.6917709 + 51 BEND 19 5 21 1.8773317 107.5631816 + 52 BEND 19 5 20 1.9228521 110.1713083 + 53 BEND 20 5 21 1.9173452 109.8557882 + 54 TORSION 1 6 7 13 3.0979140 177.4973959 + 55 TORSION 1 3 4 18 -3.1353701 -179.6434749 + 56 TORSION 1 6 7 2 0.0159264 0.9125151 + 57 TORSION 1 3 4 2 0.0110653 0.6339933 + 58 TORSION 1 6 11 10 -3.0717018 -175.9955484 + 59 TORSION 1 6 11 8 0.0484416 2.7755010 + 60 TORSION 2 7 6 11 -3.1053678 -177.9244676 + 61 TORSION 2 4 3 17 -3.1324086 -179.4737940 + 62 TORSION 2 7 13 12 -1.9549008 -112.0075656 + 63 TORSION 3 1 6 7 -0.0115337 -0.6608324 + 64 TORSION 3 4 2 16 3.1370757 179.7411998 + 65 TORSION 3 4 2 7 -0.0066965 -0.3836787 + 66 TORSION 3 1 6 11 3.1119293 178.3004177 + 67 TORSION 4 2 7 13 -3.0931615 -177.2251008 + 68 TORSION 4 3 1 15 3.1330398 179.5099601 + 69 TORSION 4 2 7 6 -0.0070631 -0.4046878 + 70 TORSION 4 3 1 6 -0.0017980 -0.1030204 + 71 TORSION 5 12 13 7 -3.0275312 -173.4647623 + 72 TORSION 6 11 10 14 -3.1365393 -179.7104658 + 73 TORSION 6 7 13 12 1.2436150 71.2538936 + 74 TORSION 6 7 2 16 3.1324207 179.4744885 + 75 TORSION 6 1 3 17 -3.1415125 -179.9954096 + 76 TORSION 7 6 11 10 0.0499899 2.8642130 + 77 TORSION 7 6 11 8 -3.1130519 -178.3647377 + 78 TORSION 7 2 4 18 3.1397166 179.8925112 + 79 TORSION 7 6 1 15 3.1365636 179.7118562 + 80 TORSION 7 13 12 9 0.1329992 7.6202919 + 81 TORSION 8 11 10 14 0.0255933 1.4663878 + 82 TORSION 9 12 5 19 -2.1179512 -121.3496624 + 83 TORSION 9 12 5 21 2.1053905 120.6299924 + 84 TORSION 9 12 5 20 -0.0090838 -0.5204637 + 85 TORSION 11 6 1 15 -0.0231587 -1.3268937 + 86 TORSION 11 6 7 13 -0.0233802 -1.3395868 + 87 TORSION 13 12 5 19 1.0437662 59.8033964 + 88 TORSION 13 12 5 21 -1.0160774 -58.2169488 + 89 TORSION 13 12 5 20 -3.1305518 -179.3674049 + 90 TORSION 13 7 2 16 0.0463224 2.6540754 + 91 TORSION 15 1 3 17 -0.0066746 -0.3824290 + 92 TORSION 16 2 4 18 0.0003035 0.0173897 + 93 TORSION 17 3 4 18 0.0043413 0.2487379 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862959 * 1.3919503 * 2.4150551 * 5.8628616 + 2 CARB 2.7862959 * 0.0000000 2.4215927 * 1.3956208 * 4.6207538 + 3 CARB 1.3919503 * 2.4215927 * 0.0000000 1.4017552 * 6.4805862 + 4 CARB 2.4150551 * 1.3956208 * 1.4017552 * 0.0000000 5.9535282 + 5 CARB 5.8628616 4.6207538 6.4805862 5.9535282 0.0000000 + 6 CARB 1.4108282 * 2.4404902 * 2.4450367 * 2.8217439 * 4.4981480 + 7 CARB 2.4164363 * 1.3970498 * 2.7980391 * 2.4212588 * 3.7105964 + 8 OXYG 2.7983692 * 4.8456821 4.1902157 5.0417890 5.5849225 + 9 OXYG 4.4252648 3.6883478 5.0344451 4.7281415 2.4465721 * + 10 OXYG 3.6804206 4.3082183 4.8602733 5.1119661 3.4366530 + 11 CARB 2.4467655 * 3.8378492 3.7509690 4.2960714 4.4606247 + 12 CARB 4.5182505 3.4200275 5.1128415 4.6645671 1.4973024 * + 13 OXYG 3.7358459 2.3794526 * 4.2044112 3.6731930 2.3731819 * + 14 HYDR 4.3756673 5.2775851 5.6471051 6.0213288 3.9853963 + 15 HYDR 1.0837584 * 3.8697671 2.1621071 * 3.4068760 6.5856834 + 16 HYDR 3.8695502 1.0835651 * 3.4141652 2.1687817 * 4.4954310 + 17 HYDR 2.1512256 * 3.4057933 1.0845181 * 2.1617659 * 7.5591982 + 18 HYDR 3.4006355 2.1520206 * 2.1624059 * 1.0851588 * 6.7445074 + 19 HYDR 5.9283718 4.9943907 6.6839105 6.2871793 1.0943809 * + 20 HYDR 6.5764920 5.4623238 7.2392017 6.7577356 1.0902558 * + 21 HYDR 6.3361053 4.6401532 6.7619793 6.0292924 1.0949510 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4108282 * 2.4164363 * 2.7983692 * 4.4252648 3.6804206 + 2 CARB 2.4404902 * 1.3970498 * 4.8456821 3.6883478 4.3082183 + 3 CARB 2.4450367 * 2.7980391 * 4.1902157 5.0344451 4.8602733 + 4 CARB 2.8217439 * 2.4212588 * 5.0417890 4.7281415 5.1119661 + 5 CARB 4.4981480 3.7105964 5.5849225 2.4465721 * 3.4366530 + 6 CARB 0.0000000 1.4094474 * 2.4054177 * 3.2950930 2.4203135 * + 7 CARB 1.4094474 * 0.0000000 3.7065179 2.8027133 * 2.9141313 * + 8 OXYG 2.4054177 * 3.7065179 0.0000000 4.4806734 2.2736021 * + 9 OXYG 3.2950930 2.8027133 * 4.4806734 0.0000000 3.0851141 + 10 OXYG 2.4203135 * 2.9141313 * 2.2736021 * 3.0851141 0.0000000 + 11 CARB 1.4791253 * 2.5784143 * 1.2399871 * 3.4723770 1.3809155 * + 12 CARB 3.2179621 2.4498149 * 4.5797030 1.2249418 * 2.7641478 * + 13 OXYG 2.4791266 * 1.4095325 * 4.2970862 2.3129520 * 2.7054010 * + 14 HYDR 3.2511749 3.8866323 2.3224621 * 3.7571687 0.9822204 * + 15 HYDR 2.1375965 * 3.3871611 2.4078285 * 5.0929501 3.9464503 + 16 HYDR 3.4079403 2.1350748 * 5.7972990 3.9105666 4.9476605 + 17 HYDR 3.4245750 3.8825434 4.8191882 6.0256237 5.8035417 + 18 HYDR 3.9068818 3.4026297 6.1011706 5.5685234 6.1769224 + 19 HYDR 4.5227517 3.9315181 5.2996530 3.1373351 3.0365049 + 20 HYDR 5.2307066 4.5511044 6.0873695 2.6144391 * 3.9931101 + 21 HYDR 5.0312783 4.0017079 6.4122393 3.1476242 4.3016215 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467655 * 4.5182505 3.7358459 4.3756673 1.0837584 * + 2 CARB 3.8378492 3.4200275 2.3794526 * 5.2775851 3.8697671 + 3 CARB 3.7509690 5.1128415 4.2044112 5.6471051 2.1621071 * + 4 CARB 4.2960714 4.6645671 3.6731930 6.0213288 3.4068760 + 5 CARB 4.4606247 1.4973024 * 2.3731819 * 3.9853963 6.5856834 + 6 CARB 1.4791253 * 3.2179621 2.4791266 * 3.2511749 2.1375965 * + 7 CARB 2.5784143 * 2.4498149 * 1.4095325 * 3.8866323 3.3871611 + 8 OXYG 1.2399871 * 4.5797030 4.2970862 2.3224621 * 2.4078285 * + 9 OXYG 3.4723770 1.2249418 * 2.3129520 * 3.7571687 5.0929501 + 10 OXYG 1.3809155 * 2.7641478 * 2.7054010 * 0.9822204 * 3.9464503 + 11 CARB 0.0000000 3.4168104 3.0579717 1.9326750 * 2.5763297 * + 12 CARB 3.4168104 0.0000000 1.4078479 * 3.5321445 5.2738118 + 13 OXYG 3.0579717 1.4078479 * 0.0000000 3.6454057 4.6081840 + 14 HYDR 1.9326750 * 3.5321445 3.6454057 0.0000000 4.4382111 + 15 HYDR 2.5763297 * 5.2738118 4.6081840 4.4382111 0.0000000 + 16 HYDR 4.7085422 3.5075060 2.5463620 * 5.9297592 4.9527895 + 17 HYDR 4.5978222 6.1761169 5.2887121 6.5255974 2.4971648 * + 18 HYDR 5.3808236 5.5097254 4.5305906 7.0966365 4.3103049 + 19 HYDR 4.2407829 2.1254506 * 2.6204076 * 3.4461862 6.5584510 + 20 HYDR 5.0586779 2.1285460 * 3.3151822 4.3770550 7.2364327 + 21 HYDR 5.2281612 2.1400610 * 2.6253244 * 4.9290405 7.1647259 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695502 2.1512256 * 3.4006355 5.9283718 6.5764920 + 2 CARB 1.0835651 * 3.4057933 2.1520206 * 4.9943907 5.4623238 + 3 CARB 3.4141652 1.0845181 * 2.1624059 * 6.6839105 7.2392017 + 4 CARB 2.1687817 * 2.1617659 * 1.0851588 * 6.2871793 6.7577356 + 5 CARB 4.4954310 7.5591982 6.7445074 1.0943809 * 1.0902558 * + 6 CARB 3.4079403 3.4245750 3.9068818 4.5227517 5.2307066 + 7 CARB 2.1350748 * 3.8825434 3.4026297 3.9315181 4.5511044 + 8 OXYG 5.7972990 4.8191882 6.1011706 5.2996530 6.0873695 + 9 OXYG 3.9105666 6.0256237 5.5685234 3.1373351 2.6144391 * + 10 OXYG 4.9476605 5.8035417 6.1769224 3.0365049 3.9931101 + 11 CARB 4.7085422 4.5978222 5.3808236 4.2407829 5.0586779 + 12 CARB 3.5075060 6.1761169 5.5097254 2.1254506 * 2.1285460 * + 13 OXYG 2.5463620 * 5.2887121 4.5305906 2.6204076 * 3.3151822 + 14 HYDR 5.9297592 6.5255974 7.0966365 3.4461862 4.3770550 + 15 HYDR 4.9527895 2.4971648 * 4.3103049 6.5584510 7.2364327 + 16 HYDR 0.0000000 4.3165787 2.5018630 * 4.9865773 5.3387760 + 17 HYDR 4.3165787 0.0000000 2.4952615 * 7.7592329 8.2994505 + 18 HYDR 2.5018630 * 2.4952615 * 0.0000000 7.1450455 7.5435435 + 19 HYDR 4.9865773 7.7592329 7.1450455 0.0000000 1.7914224 * + 20 HYDR 5.3387760 8.2994505 7.5435435 1.7914224 * 0.0000000 + 21 HYDR 4.2697133 7.8391676 6.6917319 1.7662884 * 1.7884399 * + + 21 HYDR + + 1 CARB 6.3361053 + 2 CARB 4.6401532 + 3 CARB 6.7619793 + 4 CARB 6.0292924 + 5 CARB 1.0949510 * + 6 CARB 5.0312783 + 7 CARB 4.0017079 + 8 OXYG 6.4122393 + 9 OXYG 3.1476242 + 10 OXYG 4.3016215 + 11 CARB 5.2281612 + 12 CARB 2.1400610 * + 13 OXYG 2.6253244 * + 14 HYDR 4.9290405 + 15 HYDR 7.1647259 + 16 HYDR 4.2697133 + 17 HYDR 7.8391676 + 18 HYDR 6.6917319 + 19 HYDR 1.7662884 * + 20 HYDR 1.7884399 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447339935 -648.1447339935 0.004077001 0.001942517 0.000000000 1.000000000 25782205 595522 + 2 1 0 -648.1448729302 -0.0001389368 0.002609344 0.000778547 0.000000000 1.000000000 23931386 725213 + 3 2 0 -648.1448611125 0.0000118177 0.001651307 0.001743959 0.000000000 1.000000000 22748105 761019 + 4 3 0 -648.1448786619 -0.0000175494 0.000394556 0.000174339 0.000000000 1.000000000 22225732 775318 + 5 4 0 -648.1448789943 -0.0000003325 0.000089931 0.000051382 0.000000000 1.000000000 20330800 825111 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464553085 -0.0015763141 0.003979007 0.001207164 25782275 595523 + 7 6 0 -648.1464856776 -0.0000303691 0.002000848 0.000721087 23788077 729752 + 8 7 0 -648.1464814156 0.0000042620 0.001149830 0.001199540 22435215 769910 + 9 8 0 -648.1464895135 -0.0000080978 0.000295093 0.000132635 21806095 787109 + 10 9 0 -648.1464897624 -0.0000002489 0.000051929 0.000032304 20012557 832936 + 11 10 0 -648.1464897776 -0.0000000152 0.000031909 0.000024915 18724604 861978 + 12 11 0 -648.1464897810 -0.0000000034 0.000010620 0.000010805 17344523 893567 + 13 12 0 -648.1464897816 -0.0000000006 0.000003347 0.000003214 15785604 926688 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464897816 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3214636093 + TOTAL ELECTRON NUMBER = 94.0001259692 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.77 TOTAL CPU TIME = 3131.6 ( 52.2 MIN) + TOTAL WALL CLOCK TIME= 3134.0 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3131.8 ( 52.2 MIN) + TOTAL WALL CLOCK TIME= 3134.1 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.07 TOTAL CPU TIME = 3161.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3164.2 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 23 ENERGY= -648.1464898 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006605 0.0003313 0.0000100 + 2 CARBON 6.0 0.0006916 0.0003941 0.0000113 + 3 CARBON 6.0 -0.0000801 -0.0006344 0.0001149 + 4 CARBON 6.0 -0.0005082 0.0002251 -0.0001417 + 5 CARBON 6.0 0.0000878 0.0000396 0.0000171 + 6 CARBON 6.0 -0.0002837 0.0003205 0.0001109 + 7 CARBON 6.0 -0.0000721 -0.0005733 -0.0001257 + 8 OXYGEN 8.0 0.0000902 -0.0002078 -0.0001778 + 9 OXYGEN 8.0 0.0000497 0.0001182 -0.0000502 + 10 OXYGEN 8.0 -0.0002402 0.0000839 0.0000791 + 11 CARBON 6.0 0.0000874 0.0001913 0.0001645 + 12 CARBON 6.0 -0.0002522 -0.0001088 0.0002733 + 13 OXYGEN 8.0 0.0001090 -0.0000501 -0.0001572 + 14 HYDROGEN 1.0 0.0000157 -0.0000928 -0.0000707 + 15 HYDROGEN 1.0 -0.0002140 -0.0001164 -0.0000076 + 16 HYDROGEN 1.0 -0.0001779 -0.0001090 -0.0000234 + 17 HYDROGEN 1.0 0.0000006 0.0002097 0.0000254 + 18 HYDROGEN 1.0 0.0001201 -0.0000827 -0.0000296 + 19 HYDROGEN 1.0 -0.0000184 0.0000253 -0.0000438 + 20 HYDROGEN 1.0 -0.0000389 -0.0000269 -0.0000346 + 21 HYDROGEN 1.0 -0.0000269 0.0000633 0.0000559 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7065569 0.0002050 + 2 SYM.CRD. 1.0771055 0.0000196 + 3 SYM.CRD. 0.1376003 -0.0000408 + 4 SYM.CRD. -0.8643972 -0.0000175 + 5 SYM.CRD. 1.4566188 0.0001684 + 6 SYM.CRD. -2.9306789 0.0000989 + 7 SYM.CRD. 0.8319301 0.0001725 + 8 SYM.CRD. 0.2416799 0.0001120 + 9 SYM.CRD. 1.5166822 0.0000214 + 10 SYM.CRD. 0.8200186 0.0000771 + 11 SYM.CRD. 0.2662333 0.0001245 + 12 SYM.CRD. -0.9129977 -0.0000645 + 13 SYM.CRD. -3.0963459 -0.0001157 + 14 SYM.CRD. 0.2003716 -0.0000796 + 15 SYM.CRD. 1.3251664 -0.0000850 + 16 SYM.CRD. 1.6439953 0.0002023 + 17 SYM.CRD. 0.4786018 -0.0002599 + 18 SYM.CRD. -0.6662101 0.0000985 + 19 SYM.CRD. 0.1442520 0.0000562 + 20 SYM.CRD. -1.5921408 0.0000713 + 21 SYM.CRD. -1.1468945 0.0000956 + 22 SYM.CRD. -1.3263050 -0.0001307 + 23 SYM.CRD. -1.3445732 0.0000385 + 24 SYM.CRD. 0.9503435 -0.0000098 + 25 SYM.CRD. -0.0842151 0.0000367 + 26 SYM.CRD. -0.3136051 0.0000094 + 27 SYM.CRD. 2.6265005 0.0001139 + 28 SYM.CRD. 0.2268851 0.0000615 + 29 SYM.CRD. -0.7910078 -0.0003170 + 30 SYM.CRD. -2.1687137 -0.0002117 + 31 SYM.CRD. -0.6018134 0.0001301 + 32 SYM.CRD. -0.6520064 0.0000182 + 33 SYM.CRD. 0.4905935 -0.0000034 + 34 SYM.CRD. -0.0089560 0.0000437 + 35 SYM.CRD. -0.6222098 -0.0001674 + 36 SYM.CRD. 0.5530994 -0.0000740 + 37 SYM.CRD. -0.0575362 -0.0000509 + 38 SYM.CRD. 0.2175509 0.0000162 + 39 SYM.CRD. 0.0017063 -0.0001530 + 40 SYM.CRD. 0.1391275 -0.0000068 + 41 SYM.CRD. 0.0609370 0.0003007 + 42 SYM.CRD. -0.4383588 -0.0001489 + 43 SYM.CRD. 0.1954561 0.0005263 + 44 SYM.CRD. -0.0028200 0.0002721 + 45 SYM.CRD. 0.1722213 -0.0004061 + 46 SYM.CRD. 0.1213843 0.0000493 + 47 SYM.CRD. 0.0436444 -0.0000433 + 48 SYM.CRD. 1.0162045 -0.0000967 + 49 SYM.CRD. -0.1212690 0.0001562 + 50 SYM.CRD. -0.3543443 0.0000077 + 51 SYM.CRD. -0.6288610 -0.0001071 + 52 SYM.CRD. 0.4298569 -0.0000436 + 53 SYM.CRD. 0.5083831 -0.0000619 + 54 SYM.CRD. -0.2187474 -0.0000769 + 55 SYM.CRD. 0.5620376 0.0000780 + 56 SYM.CRD. 0.3550954 0.0000453 + 57 SYM.CRD. 0.2690873 -0.0000552 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006870 RMS GRADIENT = 0.0002222 + + NSERCH: 23 E= -648.1464897816 GRAD. MAX= 0.0006870 R.M.S.= 0.0002222 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000057885 + PREDICTED ENERGY CHANGE WAS -0.0000038082 RATIO= 1.520 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.038449 + RADIUS OF STEP TAKEN= 0.03845 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017590 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904120784 -0.1900686505 0.3279646618 + CARBON 6.0 0.8030693368 2.0752594857 -0.6595089166 + CARBON 6.0 2.8360753868 0.9405358049 0.0064744406 + CARBON 6.0 2.1890661482 2.0780814590 -0.4960323724 + CARBON 6.0 -3.6441343225 0.9551555082 -0.0899448179 + CARBON 6.0 0.6901701430 -0.2212102020 0.1589585447 + CARBON 6.0 0.0588774093 0.9390864547 -0.3323964920 + OXYGEN 8.0 0.6215835972 -2.4824324020 0.9765389120 + OXYGEN 8.0 -1.9231189763 1.1115076888 1.6419089930 + OXYGEN 8.0 -1.3224293375 -1.5629100626 0.2382169741 + CARBON 6.0 0.0311893477 -1.4996926500 0.5042993028 + CARBON 6.0 -2.2556503116 1.0273119467 0.4659759037 + OXYGEN 8.0 -1.3250524044 1.0144241395 -0.5901359783 + HYDROGEN 1.0 -1.6536518606 -2.4466978362 0.5100086069 + HYDROGEN 1.0 2.5663461649 -1.0851517009 0.7111066660 + HYDROGEN 1.0 0.2757282393 2.9417642217 -1.0405005570 + HYDROGEN 1.0 3.9119633107 0.9397257708 0.1429768814 + HYDROGEN 1.0 2.7615528070 2.9630509267 -0.7541958599 + HYDROGEN 1.0 -3.7552460936 0.0294021632 -0.6630102994 + HYDROGEN 1.0 -4.3681394583 0.9828950783 0.7246705334 + HYDROGEN 1.0 -3.8225057800 1.7903059579 -0.7752469247 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479650 1.0837365 + 2 STRETCH 1 6 2.6659274 1.4107481 + 3 STRETCH 1 3 2.6304797 1.3919900 + 4 STRETCH 2 7 2.6400178 1.3970373 + 5 STRETCH 2 4 2.6373154 1.3956073 + 6 STRETCH 2 16 2.0476066 1.0835468 + 7 STRETCH 3 4 2.6490859 1.4018360 + 8 STRETCH 3 17 2.0494324 1.0845130 + 9 STRETCH 4 18 2.0506447 1.0851545 + 10 STRETCH 5 20 2.0601923 1.0902069 + 11 STRETCH 5 12 2.8296350 1.4973785 + 12 STRETCH 5 21 2.0691694 1.0949574 + 13 STRETCH 5 19 2.0681660 1.0944264 + 14 STRETCH 6 11 2.7952831 1.4792002 + 15 STRETCH 6 7 2.6632727 1.4093433 + 16 STRETCH 7 13 2.6640225 1.4097401 + 17 STRETCH 8 11 2.3430720 1.2399004 + 18 STRETCH 9 12 2.3148061 1.2249427 + 19 STRETCH 10 14 1.8560341 0.9821710 + 20 STRETCH 10 11 2.6096560 1.3809706 + 21 STRETCH 12 13 2.6601213 1.4076757 + 22 BEND 1 3 17 2.0964114 120.1155245 + 23 BEND 1 3 4 2.0882184 119.6460990 + 24 BEND 1 6 11 2.0189371 115.6765736 + 25 BEND 1 6 7 2.0580390 117.9169488 + 26 BEND 2 7 13 2.0226896 115.8915759 + 27 BEND 2 4 3 2.0929110 119.9149679 + 28 BEND 2 7 6 2.1089842 120.8358931 + 29 BEND 2 4 18 2.0917541 119.8486836 + 30 BEND 3 1 6 2.1199354 121.4633529 + 31 BEND 3 1 15 2.1144131 121.1469488 + 32 BEND 3 4 18 2.0985093 120.2357254 + 33 BEND 4 3 17 2.0985544 120.2383088 + 34 BEND 4 2 16 2.1210448 121.5269167 + 35 BEND 4 2 7 2.0981427 120.2147203 + 36 BEND 5 12 13 1.9113721 109.5135547 + 37 BEND 5 12 9 2.2286826 127.6941040 + 38 BEND 6 11 8 2.1673993 124.1828329 + 39 BEND 6 7 13 2.1501359 123.1937144 + 40 BEND 6 1 15 2.0488044 117.3878461 + 41 BEND 6 11 10 2.0166816 115.5473440 + 42 BEND 7 13 12 2.1086654 120.8176286 + 43 BEND 7 6 11 2.2060921 126.3997650 + 44 BEND 7 2 16 2.0639968 118.2583033 + 45 BEND 8 11 10 2.0988274 120.2539503 + 46 BEND 9 12 13 2.1428984 122.7790360 + 47 BEND 11 10 14 1.8948680 108.5679386 + 48 BEND 12 5 19 1.9063635 109.2265838 + 49 BEND 12 5 21 1.9248084 110.2833951 + 50 BEND 12 5 20 1.9147007 109.7042676 + 51 BEND 19 5 21 1.8764480 107.5125489 + 52 BEND 19 5 20 1.9234149 110.2035553 + 53 BEND 20 5 21 1.9177852 109.8809993 + 54 TORSION 1 6 7 13 3.0993819 177.5815019 + 55 TORSION 1 3 4 18 -3.1365370 -179.7103317 + 56 TORSION 1 6 7 2 0.0164787 0.9441597 + 57 TORSION 1 3 4 2 0.0100750 0.5772535 + 58 TORSION 1 6 11 10 -3.0555171 -175.0682358 + 59 TORSION 1 6 11 8 0.0607531 3.4808974 + 60 TORSION 2 7 6 11 -3.1078826 -178.0685556 + 61 TORSION 2 4 3 17 -3.1331680 -179.5173037 + 62 TORSION 2 7 13 12 -1.9649130 -112.5812232 + 63 TORSION 3 1 6 7 -0.0139170 -0.7973859 + 64 TORSION 3 4 2 16 3.1356681 179.6605482 + 65 TORSION 3 4 2 7 -0.0075025 -0.4298622 + 66 TORSION 3 1 6 11 3.1122867 178.3208943 + 67 TORSION 4 2 7 13 -3.0930507 -177.2187481 + 68 TORSION 4 3 1 15 3.1335504 179.5392153 + 69 TORSION 4 2 7 6 -0.0060464 -0.3464352 + 70 TORSION 4 3 1 6 0.0008259 0.0473216 + 71 TORSION 5 12 13 7 -3.0303955 -173.6288701 + 72 TORSION 6 11 10 14 -3.1352756 -179.6380586 + 73 TORSION 6 7 13 12 1.2326926 70.6280816 + 74 TORSION 6 7 2 16 3.1340192 179.5660723 + 75 TORSION 6 1 3 17 -3.1391185 -179.8582389 + 76 TORSION 7 6 11 10 0.0691812 3.9637911 + 77 TORSION 7 6 11 8 -3.0977339 -177.4870757 + 78 TORSION 7 2 4 18 3.1390899 179.8566017 + 79 TORSION 7 6 1 15 3.1362235 179.6923683 + 80 TORSION 7 13 12 9 0.1327315 7.6049525 + 81 TORSION 8 11 10 14 0.0305677 1.7514023 + 82 TORSION 9 12 5 19 -2.1153031 -121.1979391 + 83 TORSION 9 12 5 21 2.1093206 120.8551683 + 84 TORSION 9 12 5 20 -0.0053550 -0.3068194 + 85 TORSION 11 6 1 15 -0.0207581 -1.1893516 + 86 TORSION 11 6 7 13 -0.0249794 -1.4312134 + 87 TORSION 13 12 5 19 1.0491706 60.1130462 + 88 TORSION 13 12 5 21 -1.0093910 -57.8338464 + 89 TORSION 13 12 5 20 -3.1240667 -178.9958341 + 90 TORSION 13 7 2 16 0.0470150 2.6937594 + 91 TORSION 15 1 3 17 -0.0063939 -0.3663452 + 92 TORSION 16 2 4 18 -0.0009248 -0.0529879 + 93 TORSION 17 3 4 18 0.0034053 0.1951110 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864075 * 1.3919900 * 2.4152036 * 5.8626964 + 2 CARB 2.7864075 * 0.0000000 2.4216204 * 1.3956073 * 4.6213263 + 3 CARB 1.3919900 * 2.4216204 * 0.0000000 1.4018360 * 6.4809435 + 4 CARB 2.4152036 * 1.3956073 * 1.4018360 * 0.0000000 5.9541664 + 5 CARB 5.8626964 4.6213263 6.4809435 5.9541664 0.0000000 + 6 CARB 1.4107481 * 2.4405754 * 2.4449570 * 2.8217804 * 4.4979978 + 7 CARB 2.4162370 * 1.3970373 * 2.7977963 * 2.4211135 * 3.7109752 + 8 OXYG 2.7987564 * 4.8458379 4.1906694 5.0421974 5.5812855 + 9 OXYG 4.4191608 3.6955980 5.0352566 4.7344614 2.4465603 * + 10 OXYG 3.6797058 4.3081242 4.8594349 5.1114129 3.4407352 + 11 CARB 2.4467544 * 3.8380374 3.7509906 4.2962266 4.4595302 + 12 CARB 4.5154536 3.4235473 5.1131538 4.6674491 1.4973785 * + 13 OXYG 3.7361891 2.3788834 * 4.2043297 3.6727716 2.3731508 * + 14 HYDR 4.3753320 5.2774377 5.6466405 6.0209823 3.9867996 + 15 HYDR 1.0837365 * 3.8698748 2.1616360 * 3.4066947 6.5859399 + 16 HYDR 3.8696449 1.0835468 * 3.4141543 2.1686990 * 4.4961642 + 17 HYDR 2.1514425 * 3.4056779 1.0845130 * 2.1616108 * 7.5597025 + 18 HYDR 3.4005388 2.1523933 * 2.1621148 * 1.0851545 * 6.7457914 + 19 HYDR 5.9331205 4.9963771 6.6875925 6.2896595 1.0944264 * + 20 HYDR 6.5761773 5.4635715 7.2400491 6.7591785 1.0902069 * + 21 HYDR 6.3325790 4.6357889 6.7579509 6.0249293 1.0949574 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107481 * 2.4162370 * 2.7987564 * 4.4191608 3.6797058 + 2 CARB 2.4405754 * 1.3970373 * 4.8458379 3.6955980 4.3081242 + 3 CARB 2.4449570 * 2.7977963 * 4.1906694 5.0352566 4.8594349 + 4 CARB 2.8217804 * 2.4211135 * 5.0421974 4.7344614 5.1114129 + 5 CARB 4.4979978 3.7109752 5.5812855 2.4465603 * 3.4407352 + 6 CARB 0.0000000 1.4093433 * 2.4054662 * 3.2870289 2.4201234 * + 7 CARB 1.4093433 * 0.0000000 3.7063110 2.8028416 * 2.9143772 * + 8 OXYG 2.4054662 * 3.7063110 0.0000000 4.4536091 2.2737253 * + 9 OXYG 3.2870289 2.8028416 * 4.4536091 0.0000000 3.0795600 + 10 OXYG 2.4201234 * 2.9143772 * 2.2737253 * 3.0795600 0.0000000 + 11 CARB 1.4792002 * 2.5784627 * 1.2399004 * 3.4542501 1.3809706 * + 12 CARB 3.2141757 2.4499430 * 4.5669963 1.2249427 * 2.7626121 * + 13 OXYG 2.4797292 * 1.4097401 * 4.2978911 2.3128194 * 2.7071807 * + 14 HYDR 3.2510818 3.8866358 2.3228482 * 3.7436129 0.9821710 * + 15 HYDR 2.1380596 * 3.3873055 2.4093462 * 5.0839948 3.9464481 + 16 HYDR 3.4080598 2.1352175 * 5.7974109 3.9217457 4.9478598 + 17 HYDR 3.4246137 3.8822997 4.8200198 6.0269803 5.8026824 + 18 HYDR 3.9069164 3.4027638 6.1014916 5.5781431 6.1764161 + 19 HYDR 4.5277108 3.9350183 5.3060411 3.1369245 3.0440542 + 20 HYDR 5.2303342 4.5516797 6.0802359 2.6145731 * 3.9992638 + 21 HYDR 5.0282384 3.9982279 6.4089763 3.1481868 4.3036669 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467544 * 4.5154536 3.7361891 4.3753320 1.0837365 * + 2 CARB 3.8380374 3.4235473 2.3788834 * 5.2774377 3.8698748 + 3 CARB 3.7509906 5.1131538 4.2043297 5.6466405 2.1616360 * + 4 CARB 4.2962266 4.6674491 3.6727716 6.0209823 3.4066947 + 5 CARB 4.4595302 1.4973785 * 2.3731508 * 3.9867996 6.5859399 + 6 CARB 1.4792002 * 3.2141757 2.4797292 * 3.2510818 2.1380596 * + 7 CARB 2.5784627 * 2.4499430 * 1.4097401 * 3.8866358 3.3873055 + 8 OXYG 1.2399004 * 4.5669963 4.2978911 2.3228482 * 2.4093462 * + 9 OXYG 3.4542501 1.2249427 * 2.3128194 * 3.7436129 5.0839948 + 10 OXYG 1.3809706 * 2.7626121 * 2.7071807 * 0.9821710 * 3.9464481 + 11 CARB 0.0000000 3.4083510 3.0590789 1.9327549 * 2.5771367 * + 12 CARB 3.4083510 0.0000000 1.4076757 * 3.5260580 5.2701273 + 13 OXYG 3.0590789 1.4076757 * 0.0000000 3.6465958 4.6091685 + 14 HYDR 1.9327549 * 3.5260580 3.6465958 0.0000000 4.4387647 + 15 HYDR 2.5771367 * 5.2701273 4.6091685 4.4387647 0.0000000 + 16 HYDR 4.7087944 3.5131860 2.5455779 * 5.9297647 4.9528891 + 17 HYDR 4.5980129 6.1766866 5.2886074 6.5252317 2.4967150 * + 18 HYDR 5.3809641 5.5143659 4.5303868 7.0963108 4.3096591 + 19 HYDR 4.2470974 2.1258460 * 2.6232461 * 3.4530773 6.5645226 + 20 HYDR 5.0562733 2.1287335 * 3.3151303 4.3791129 7.2363038 + 21 HYDR 5.2261167 2.1395864 * 2.6217422 * 4.9303154 7.1620481 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696449 2.1514425 * 3.4005388 5.9331205 6.5761773 + 2 CARB 1.0835468 * 3.4056779 2.1523933 * 4.9963771 5.4635715 + 3 CARB 3.4141543 1.0845130 * 2.1621148 * 6.6875925 7.2400491 + 4 CARB 2.1686990 * 2.1616108 * 1.0851545 * 6.2896595 6.7591785 + 5 CARB 4.4961642 7.5597025 6.7457914 1.0944264 * 1.0902069 * + 6 CARB 3.4080598 3.4246137 3.9069164 4.5277108 5.2303342 + 7 CARB 2.1352175 * 3.8822997 3.4027638 3.9350183 4.5516797 + 8 OXYG 5.7974109 4.8200198 6.1014916 5.3060411 6.0802359 + 9 OXYG 3.9217457 6.0269803 5.5781431 3.1369245 2.6145731 * + 10 OXYG 4.9478598 5.8026824 6.1764161 3.0440542 3.9992638 + 11 CARB 4.7087944 4.5980129 5.3809641 4.2470974 5.0562733 + 12 CARB 3.5131860 6.1766866 5.5143659 2.1258460 * 2.1287335 * + 13 OXYG 2.5455779 * 5.2886074 4.5303868 2.6232461 * 3.3151303 + 14 HYDR 5.9297647 6.5252317 7.0963108 3.4530773 4.3791129 + 15 HYDR 4.9528891 2.4967150 * 4.3096591 6.5645226 7.2363038 + 16 HYDR 0.0000000 4.3163622 2.5023484 * 4.9872944 5.3402719 + 17 HYDR 4.3163622 0.0000000 2.4944354 * 7.7630152 8.3006224 + 18 HYDR 2.5023484 * 2.4944354 * 0.0000000 7.1472567 7.5458979 + 19 HYDR 4.9872944 7.7630152 7.1472567 0.0000000 1.7917715 * + 20 HYDR 5.3402719 8.3006224 7.5458979 1.7917715 * 0.0000000 + 21 HYDR 4.2651773 7.8350899 6.6877202 1.7657585 * 1.7886813 * + + 21 HYDR + + 1 CARB 6.3325790 + 2 CARB 4.6357889 + 3 CARB 6.7579509 + 4 CARB 6.0249293 + 5 CARB 1.0949574 * + 6 CARB 5.0282384 + 7 CARB 3.9982279 + 8 OXYG 6.4089763 + 9 OXYG 3.1481868 + 10 OXYG 4.3036669 + 11 CARB 5.2261167 + 12 CARB 2.1395864 * + 13 OXYG 2.6217422 * + 14 HYDR 4.9303154 + 15 HYDR 7.1620481 + 16 HYDR 4.2651773 + 17 HYDR 7.8350899 + 18 HYDR 6.6877202 + 19 HYDR 1.7657585 * + 20 HYDR 1.7886813 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445022159 -648.1445022159 0.006987053 0.003336353 0.000000000 1.000000000 25788895 595481 + 2 1 0 -648.1448677584 -0.0003655425 0.002712800 0.000724097 0.000000000 1.000000000 24103833 720045 + 3 2 0 -648.1448552732 0.0000124852 0.001756769 0.001850362 0.000000000 1.000000000 22879692 757321 + 4 3 0 -648.1448757479 -0.0000204748 0.000515664 0.000233896 0.000000000 1.000000000 22378007 771563 + 5 4 0 -648.1448760919 -0.0000003440 0.000165675 0.000090470 0.000000000 1.000000000 20557821 819628 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464634398 -0.0015873479 0.004105459 0.001216099 25788847 595513 + 7 6 0 -648.1464934068 -0.0000299670 0.002007251 0.000736334 23795755 729646 + 8 7 0 -648.1464891665 0.0000042404 0.001166701 0.001210705 22437473 769857 + 9 8 0 -648.1464973674 -0.0000082009 0.000293918 0.000134908 21817187 786943 + 10 9 0 -648.1464976209 -0.0000002535 0.000051794 0.000031690 20017260 832893 + 11 10 0 -648.1464976352 -0.0000000143 0.000032024 0.000022758 18707481 862310 + 12 11 0 -648.1464976387 -0.0000000035 0.000010461 0.000010779 17342202 893753 + 13 12 0 -648.1464976392 -0.0000000006 0.000003291 0.000003215 15789596 926570 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464976392 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215113759 + TOTAL ELECTRON NUMBER = 94.0001470542 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.90 TOTAL CPU TIME = 3264.8 ( 54.4 MIN) + TOTAL WALL CLOCK TIME= 3267.2 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3265.0 ( 54.4 MIN) + TOTAL WALL CLOCK TIME= 3267.4 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.12 TOTAL CPU TIME = 3295.1 ( 54.9 MIN) + TOTAL WALL CLOCK TIME= 3297.5 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 24 ENERGY= -648.1464976 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0004778 0.0003087 0.0002214 + 2 CARBON 6.0 0.0006015 0.0003632 -0.0000095 + 3 CARBON 6.0 -0.0000105 -0.0007352 0.0001095 + 4 CARBON 6.0 -0.0005950 0.0003310 -0.0001727 + 5 CARBON 6.0 -0.0000284 0.0000489 0.0001238 + 6 CARBON 6.0 -0.0002479 0.0003422 -0.0001769 + 7 CARBON 6.0 0.0000970 -0.0005865 -0.0000114 + 8 OXYGEN 8.0 0.0001128 -0.0002127 -0.0002696 + 9 OXYGEN 8.0 0.0000315 0.0002282 -0.0001421 + 10 OXYGEN 8.0 -0.0002125 -0.0000134 -0.0000905 + 11 CARBON 6.0 0.0000035 0.0002531 0.0005210 + 12 CARBON 6.0 -0.0001618 -0.0004108 0.0003311 + 13 OXYGEN 8.0 0.0000070 0.0000450 -0.0002026 + 14 HYDROGEN 1.0 0.0000149 -0.0000415 -0.0000230 + 15 HYDROGEN 1.0 -0.0001186 -0.0000824 -0.0000728 + 16 HYDROGEN 1.0 -0.0001494 -0.0000828 0.0000175 + 17 HYDROGEN 1.0 0.0000051 0.0002368 -0.0000263 + 18 HYDROGEN 1.0 0.0001803 -0.0001162 -0.0000021 + 19 HYDROGEN 1.0 0.0000073 0.0000638 -0.0001064 + 20 HYDROGEN 1.0 -0.0000250 0.0000182 -0.0000337 + 21 HYDROGEN 1.0 0.0000106 0.0000424 0.0000156 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7061337 0.0002318 + 2 SYM.CRD. 1.0767952 -0.0000067 + 3 SYM.CRD. 0.1354323 -0.0000758 + 4 SYM.CRD. -0.8689393 -0.0000260 + 5 SYM.CRD. 1.4574704 0.0001732 + 6 SYM.CRD. -2.9271384 0.0000893 + 7 SYM.CRD. 0.8372492 0.0001821 + 8 SYM.CRD. 0.2421732 0.0002072 + 9 SYM.CRD. 1.5166648 0.0000459 + 10 SYM.CRD. 0.8203974 0.0001069 + 11 SYM.CRD. 0.2656655 0.0000924 + 12 SYM.CRD. -0.9072594 0.0000046 + 13 SYM.CRD. -3.0929404 0.0000069 + 14 SYM.CRD. 0.2010835 -0.0000246 + 15 SYM.CRD. 1.3261715 -0.0000556 + 16 SYM.CRD. 1.6455032 0.0002596 + 17 SYM.CRD. 0.4885728 -0.0002023 + 18 SYM.CRD. -0.6734476 0.0000784 + 19 SYM.CRD. 0.1435770 0.0000999 + 20 SYM.CRD. -1.5950966 0.0001095 + 21 SYM.CRD. -1.1465938 0.0001011 + 22 SYM.CRD. -1.3236193 -0.0001105 + 23 SYM.CRD. -1.3463954 0.0000244 + 24 SYM.CRD. 0.9480052 0.0000049 + 25 SYM.CRD. -0.0848445 -0.0000206 + 26 SYM.CRD. -0.3133886 0.0000433 + 27 SYM.CRD. 2.6224482 0.0001014 + 28 SYM.CRD. 0.2309425 0.0000721 + 29 SYM.CRD. -0.7884526 -0.0002914 + 30 SYM.CRD. -2.1639239 -0.0001618 + 31 SYM.CRD. -0.6044975 0.0000941 + 32 SYM.CRD. -0.6501504 -0.0000107 + 33 SYM.CRD. 0.4918586 0.0000041 + 34 SYM.CRD. -0.0078554 0.0000912 + 35 SYM.CRD. -0.6198535 -0.0002498 + 36 SYM.CRD. 0.5547367 -0.0001575 + 37 SYM.CRD. -0.0569610 -0.0000806 + 38 SYM.CRD. 0.2177091 0.0000587 + 39 SYM.CRD. 0.0036866 -0.0001743 + 40 SYM.CRD. 0.1398507 0.0000136 + 41 SYM.CRD. 0.0613420 0.0003344 + 42 SYM.CRD. -0.4396763 -0.0002571 + 43 SYM.CRD. 0.1946062 0.0004546 + 44 SYM.CRD. -0.0028124 0.0002532 + 45 SYM.CRD. 0.1719341 -0.0003306 + 46 SYM.CRD. 0.1218263 0.0002026 + 47 SYM.CRD. 0.0436293 -0.0000720 + 48 SYM.CRD. 1.0140808 -0.0001298 + 49 SYM.CRD. -0.1197777 0.0002259 + 50 SYM.CRD. -0.3546937 -0.0000236 + 51 SYM.CRD. -0.6300333 -0.0001829 + 52 SYM.CRD. 0.4283447 -0.0000837 + 53 SYM.CRD. 0.5096215 0.0000200 + 54 SYM.CRD. -0.2213771 -0.0002016 + 55 SYM.CRD. 0.5600413 0.0001190 + 56 SYM.CRD. 0.3542031 -0.0000156 + 57 SYM.CRD. 0.2712679 0.0000469 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0007251 RMS GRADIENT = 0.0002395 + + NSERCH: 24 E= -648.1464976392 GRAD. MAX= 0.0007251 R.M.S.= 0.0002395 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000078577 + PREDICTED ENERGY CHANGE WAS -0.0000054377 RATIO= 1.445 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.038412 + RADIUS OF STEP TAKEN= 0.03841 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019214 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0896115632 -0.1896682990 0.3266323568 + CARBON 6.0 0.8042772136 2.0763691398 -0.6613251044 + CARBON 6.0 2.8367688344 0.9396214714 0.0025417530 + CARBON 6.0 2.1908149869 2.0775138381 -0.4997398356 + CARBON 6.0 -3.6436769557 0.9593130887 -0.0877122719 + CARBON 6.0 0.6896520519 -0.2197404848 0.1580621575 + CARBON 6.0 0.0593339019 0.9413881444 -0.3332341175 + OXYGEN 8.0 0.6155306745 -2.4739647567 0.9942130650 + OXYGEN 8.0 -1.9212729900 1.0945336791 1.6444011729 + OXYGEN 8.0 -1.3204716887 -1.5651908899 0.2224724190 + CARBON 6.0 0.0290793396 -1.4965634344 0.5066106974 + CARBON 6.0 -2.2544593751 1.0225576599 0.4676832992 + OXYGEN 8.0 -1.3249318058 1.0193027661 -0.5888315345 + HYDROGEN 1.0 -1.6542531177 -2.4464516187 0.4992481046 + HYDROGEN 1.0 2.5661477984 -1.0842404679 0.7101867184 + HYDROGEN 1.0 0.2783274271 2.9442443651 -1.0410717323 + HYDROGEN 1.0 3.9128501428 0.9363781368 0.1374205251 + HYDROGEN 1.0 2.7637106529 2.9618328238 -0.7591979494 + HYDROGEN 1.0 -3.7590733995 0.0375554856 -0.6664329733 + HYDROGEN 1.0 -4.3668618239 0.9852948649 0.7276486877 + HYDROGEN 1.0 -3.8187159097 1.7990605263 -0.7682000668 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479435 1.0837251 + 2 STRETCH 1 6 2.6652553 1.4103925 + 3 STRETCH 1 3 2.6311163 1.3923269 + 4 STRETCH 2 7 2.6393770 1.3966983 + 5 STRETCH 2 4 2.6379100 1.3959220 + 6 STRETCH 2 16 2.0475755 1.0835304 + 7 STRETCH 3 4 2.6485453 1.4015499 + 8 STRETCH 3 17 2.0494196 1.0845062 + 9 STRETCH 4 18 2.0506340 1.0851488 + 10 STRETCH 5 20 2.0601349 1.0901765 + 11 STRETCH 5 12 2.8297911 1.4974611 + 12 STRETCH 5 21 2.0691231 1.0949329 + 13 STRETCH 5 19 2.0682540 1.0944730 + 14 STRETCH 6 11 2.7953380 1.4792293 + 15 STRETCH 6 7 2.6637045 1.4095718 + 16 STRETCH 7 13 2.6641734 1.4098199 + 17 STRETCH 8 11 2.3427989 1.2397559 + 18 STRETCH 9 12 2.3150946 1.2250954 + 19 STRETCH 10 14 1.8560104 0.9821585 + 20 STRETCH 10 11 2.6094182 1.3808448 + 21 STRETCH 12 13 2.6592519 1.4072156 + 22 BEND 1 3 17 2.0956442 120.0715655 + 23 BEND 1 3 4 2.0881683 119.6432312 + 24 BEND 1 6 11 2.0191740 115.6901484 + 25 BEND 1 6 7 2.0577731 117.9017125 + 26 BEND 2 7 13 2.0221622 115.8613610 + 27 BEND 2 4 3 2.0927852 119.9077594 + 28 BEND 2 7 6 2.1091946 120.8479507 + 29 BEND 2 4 18 2.0913772 119.8270890 + 30 BEND 3 1 6 2.1201412 121.4751401 + 31 BEND 3 1 15 2.1128920 121.0597927 + 32 BEND 3 4 18 2.0990110 120.2644687 + 33 BEND 4 3 17 2.0993719 120.2851478 + 34 BEND 4 2 16 2.1200523 121.4700477 + 35 BEND 4 2 7 2.0981515 120.2152256 + 36 BEND 5 12 13 1.9115946 109.5263038 + 37 BEND 5 12 9 2.2281642 127.6644072 + 38 BEND 6 11 8 2.1675226 124.1898976 + 39 BEND 6 7 13 2.1505042 123.2148131 + 40 BEND 6 1 15 2.0501078 117.4625241 + 41 BEND 6 11 10 2.0162403 115.5220604 + 42 BEND 7 13 12 2.1089869 120.8360462 + 43 BEND 7 6 11 2.2061555 126.4033979 + 44 BEND 7 2 16 2.0649812 118.3147087 + 45 BEND 8 11 10 2.0990966 120.2693754 + 46 BEND 9 12 13 2.1431662 122.7943756 + 47 BEND 11 10 14 1.8952065 108.5873361 + 48 BEND 12 5 19 1.9065691 109.2383638 + 49 BEND 12 5 21 1.9245489 110.2685279 + 50 BEND 12 5 20 1.9145371 109.6948962 + 51 BEND 19 5 21 1.8759439 107.4836675 + 52 BEND 19 5 20 1.9236772 110.2185840 + 53 BEND 20 5 21 1.9182404 109.9070763 + 54 TORSION 1 6 7 13 3.1012302 177.6874028 + 55 TORSION 1 3 4 18 -3.1374785 -179.7642752 + 56 TORSION 1 6 7 2 0.0172394 0.9877468 + 57 TORSION 1 3 4 2 0.0093696 0.5368394 + 58 TORSION 1 6 11 10 -3.0394983 -174.1504232 + 59 TORSION 1 6 11 8 0.0746377 4.2764262 + 60 TORSION 2 7 6 11 -3.1098732 -178.1826083 + 61 TORSION 2 4 3 17 -3.1337173 -179.5487737 + 62 TORSION 2 7 13 12 -1.9740611 -113.1053701 + 63 TORSION 3 1 6 7 -0.0160648 -0.9204453 + 64 TORSION 3 4 2 16 3.1343069 179.5825553 + 65 TORSION 3 4 2 7 -0.0081548 -0.4672365 + 66 TORSION 3 1 6 11 3.1125952 178.3385672 + 67 TORSION 4 2 7 13 -3.0934769 -177.2431711 + 68 TORSION 4 3 1 15 3.1341769 179.5751105 + 69 TORSION 4 2 7 6 -0.0054346 -0.3113812 + 70 TORSION 4 3 1 6 0.0029675 0.1700244 + 71 TORSION 5 12 13 7 -3.0329192 -173.7734712 + 72 TORSION 6 11 10 14 -3.1337164 -179.5487231 + 73 TORSION 6 7 13 12 1.2224856 70.0432662 + 74 TORSION 6 7 2 16 3.1353161 179.6403792 + 75 TORSION 6 1 3 17 -3.1371342 -179.7445479 + 76 TORSION 7 6 11 10 0.0878939 5.0359522 + 77 TORSION 7 6 11 8 -3.0811554 -176.5371984 + 78 TORSION 7 2 4 18 3.1386701 179.8325515 + 79 TORSION 7 6 1 15 3.1355520 179.6538958 + 80 TORSION 7 13 12 9 0.1314793 7.5332086 + 81 TORSION 8 11 10 14 0.0341727 1.9579543 + 82 TORSION 9 12 5 19 -2.1114862 -120.9792464 + 83 TORSION 9 12 5 21 2.1137812 121.1107387 + 84 TORSION 9 12 5 20 -0.0011882 -0.0680798 + 85 TORSION 11 6 1 15 -0.0189733 -1.0870918 + 86 TORSION 11 6 7 13 -0.0258824 -1.4829523 + 87 TORSION 13 12 5 19 1.0543248 60.4083591 + 88 TORSION 13 12 5 21 -1.0035932 -57.5016558 + 89 TORSION 13 12 5 20 -3.1185626 -178.6804743 + 90 TORSION 13 7 2 16 0.0472738 2.7085893 + 91 TORSION 15 1 3 17 -0.0059247 -0.3394618 + 92 TORSION 16 2 4 18 -0.0020535 -0.1176568 + 93 TORSION 17 3 4 18 0.0026199 0.1501117 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862286 * 1.3923269 * 2.4152118 * 5.8619482 + 2 CARB 2.7862286 * 0.0000000 2.4215567 * 1.3959220 * 4.6218116 + 3 CARB 1.3923269 * 2.4215567 * 0.0000000 1.4015499 * 6.4811042 + 4 CARB 2.4152118 * 1.3959220 * 1.4015499 * 0.0000000 5.9549505 + 5 CARB 5.8619482 4.6218116 6.4811042 5.9549505 0.0000000 + 6 CARB 1.4103925 * 2.4406257 * 2.4450802 * 2.8219800 * 4.4975897 + 7 CARB 2.4159346 * 1.3966983 * 2.7976585 * 2.4210984 * 3.7111847 + 8 OXYG 2.7993908 * 4.8458199 4.1916443 5.0427545 5.5766306 + 9 OXYG 4.4128091 3.7025665 5.0357385 4.7405546 2.4464621 * + 10 OXYG 3.6785295 4.3077390 4.8585083 5.1107751 3.4447957 + 11 CARB 2.4466631 * 3.8380793 3.7512935 4.2964952 4.4579915 + 12 CARB 4.5122433 3.4265213 5.1131047 4.6700433 1.4974611 * + 13 OXYG 3.7361466 2.3782716 * 4.2042626 3.6726317 2.3730357 * + 14 HYDR 4.3748588 5.2770455 5.6463693 6.0206967 3.9876764 + 15 HYDR 1.0837251 * 3.8697139 2.1610216 * 3.4060956 6.5859454 + 16 HYDR 3.8694668 1.0835304 * 3.4136878 2.1683797 * 4.4978845 + 17 HYDR 2.1512742 * 3.4059947 1.0845062 * 2.1618439 * 7.5599149 + 18 HYDR 3.4007935 2.1524415 * 2.1621572 * 1.0851488 * 6.7465246 + 19 HYDR 5.9367437 4.9980952 6.6907686 6.2920894 1.0944730 * + 20 HYDR 6.5747548 5.4644643 7.2401768 6.7603661 1.0901765 * + 21 HYDR 6.3294576 4.6325358 6.7548616 6.0219655 1.0949329 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103925 * 2.4159346 * 2.7993908 * 4.4128091 3.6785295 + 2 CARB 2.4406257 * 1.3966983 * 4.8458199 3.7025665 4.3077390 + 3 CARB 2.4450802 * 2.7976585 * 4.1916443 5.0357385 4.8585083 + 4 CARB 2.8219800 * 2.4210984 * 5.0427545 4.7405546 5.1107751 + 5 CARB 4.4975897 3.7111847 5.5766306 2.4464621 * 3.4447957 + 6 CARB 0.0000000 1.4095718 * 2.4054458 * 3.2792453 2.4197072 * + 7 CARB 1.4095718 * 0.0000000 3.7062253 2.8030873 * 2.9147233 * + 8 OXYG 2.4054458 * 3.7062253 0.0000000 4.4263188 2.2736664 * + 9 OXYG 3.2792453 2.8030873 * 4.4263188 0.0000000 3.0752201 + 10 OXYG 2.4197072 * 2.9147233 * 2.2736664 * 3.0752201 0.0000000 + 11 CARB 1.4792293 * 2.5787327 * 1.2397559 * 3.4368919 1.3808448 * + 12 CARB 3.2104458 2.4498360 * 4.5540911 1.2250954 * 2.7620471 * + 13 OXYG 2.4802473 * 1.4098199 * 4.2981790 2.3127064 * 2.7088450 * + 14 HYDR 3.2509294 3.8867551 2.3232877 * 3.7311194 0.9821585 * + 15 HYDR 2.1385598 * 3.3876266 2.4118275 * 5.0751117 3.9465161 + 16 HYDR 3.4085056 2.1355152 * 5.7976789 3.9333747 4.9485057 + 17 HYDR 3.4243309 3.8821551 4.8204614 6.0276858 5.8010981 + 18 HYDR 3.9071081 3.4025425 6.1022146 5.5868745 6.1756106 + 19 HYDR 4.5317934 3.9380413 5.3106158 3.1360274 3.0505290 + 20 HYDR 5.2292324 4.5517698 6.0713894 2.6140530 * 4.0050810 + 21 HYDR 5.0258234 3.9955059 6.4052625 3.1491733 4.3059080 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466631 * 4.5122433 3.7361466 4.3748588 1.0837251 * + 2 CARB 3.8380793 3.4265213 2.3782716 * 5.2770455 3.8697139 + 3 CARB 3.7512935 5.1131047 4.2042626 5.6463693 2.1610216 * + 4 CARB 4.2964952 4.6700433 3.6726317 6.0206967 3.4060956 + 5 CARB 4.4579915 1.4974611 * 2.3730357 * 3.9876764 6.5859454 + 6 CARB 1.4792293 * 3.2104458 2.4802473 * 3.2509294 2.1385598 * + 7 CARB 2.5787327 * 2.4498360 * 1.4098199 * 3.8867551 3.3876266 + 8 OXYG 1.2397559 * 4.5540911 4.2981790 2.3232877 * 2.4118275 * + 9 OXYG 3.4368919 1.2250954 * 2.3127064 * 3.7311194 5.0751117 + 10 OXYG 1.3808448 * 2.7620471 * 2.7088450 * 0.9821585 * 3.9465161 + 11 CARB 0.0000000 3.4002993 3.0598893 1.9328606 * 2.5784045 * + 12 CARB 3.4002993 0.0000000 1.4072156 * 3.5206916 5.2664656 + 13 OXYG 3.0598893 1.4072156 * 0.0000000 3.6474406 4.6100806 + 14 HYDR 1.9328606 * 3.5206916 3.6474406 0.0000000 4.4398084 + 15 HYDR 2.5784045 * 5.2664656 4.6100806 4.4398084 0.0000000 + 16 HYDR 4.7093757 3.5191235 2.5456554 * 5.9301818 4.9527486 + 17 HYDR 4.5977366 6.1767473 5.2885422 6.5243463 2.4949084 * + 18 HYDR 5.3812431 5.5179757 4.5298394 7.0958883 4.3091567 + 19 HYDR 4.2520176 2.1261026 * 2.6258132 * 3.4582325 6.5697741 + 20 HYDR 5.0529968 2.1286650 * 3.3147571 4.3803307 7.2353233 + 21 HYDR 5.2241562 2.1394539 * 2.6189987 * 4.9310950 7.1599956 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8694668 2.1512742 * 3.4007935 5.9367437 6.5747548 + 2 CARB 1.0835304 * 3.4059947 2.1524415 * 4.9980952 5.4644643 + 3 CARB 3.4136878 1.0845062 * 2.1621572 * 6.6907686 7.2401768 + 4 CARB 2.1683797 * 2.1618439 * 1.0851488 * 6.2920894 6.7603661 + 5 CARB 4.4978845 7.5599149 6.7465246 1.0944730 * 1.0901765 * + 6 CARB 3.4085056 3.4243309 3.9071081 4.5317934 5.2292324 + 7 CARB 2.1355152 * 3.8821551 3.4025425 3.9380413 4.5517698 + 8 OXYG 5.7976789 4.8204614 6.1022146 5.3106158 6.0713894 + 9 OXYG 3.9333747 6.0276858 5.5868745 3.1360274 2.6140530 * + 10 OXYG 4.9485057 5.8010981 6.1756106 3.0505290 4.0050810 + 11 CARB 4.7093757 4.5977366 5.3812431 4.2520176 5.0529968 + 12 CARB 3.5191235 6.1767473 5.5179757 2.1261026 * 2.1286650 * + 13 OXYG 2.5456554 * 5.2885422 4.5298394 2.6258132 * 3.3147571 + 14 HYDR 5.9301818 6.5243463 7.0958883 3.4582325 4.3803307 + 15 HYDR 4.9527486 2.4949084 * 4.3091567 6.5697741 7.2353233 + 16 HYDR 0.0000000 4.3162630 2.5013780 * 4.9889678 5.3426247 + 17 HYDR 4.3162630 0.0000000 2.4953783 * 7.7661106 8.3008670 + 18 HYDR 2.5013780 * 2.4953783 * 0.0000000 7.1488961 7.5473491 + 19 HYDR 4.9889678 7.7661106 7.1488961 0.0000000 1.7919488 * + 20 HYDR 5.3426247 8.3008670 7.5473491 1.7919488 * 0.0000000 + 21 HYDR 4.2628241 7.8320804 6.6843444 1.7654500 * 1.7889220 * + + 21 HYDR + + 1 CARB 6.3294576 + 2 CARB 4.6325358 + 3 CARB 6.7548616 + 4 CARB 6.0219655 + 5 CARB 1.0949329 * + 6 CARB 5.0258234 + 7 CARB 3.9955059 + 8 OXYG 6.4052625 + 9 OXYG 3.1491733 + 10 OXYG 4.3059080 + 11 CARB 5.2241562 + 12 CARB 2.1394539 * + 13 OXYG 2.6189987 * + 14 HYDR 4.9310950 + 15 HYDR 7.1599956 + 16 HYDR 4.2628241 + 17 HYDR 7.8320804 + 18 HYDR 6.6843444 + 19 HYDR 1.7654500 * + 20 HYDR 1.7889220 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1444834158 -648.1444834158 0.006933660 0.003582105 0.000000000 1.000000000 25795862 595391 + 2 1 0 -648.1448589815 -0.0003755657 0.002478350 0.000646826 0.000000000 1.000000000 24120001 719857 + 3 2 0 -648.1448491614 0.0000098201 0.001627862 0.001661409 0.000000000 1.000000000 22832092 758931 + 4 3 0 -648.1448665294 -0.0000173680 0.000512347 0.000241917 0.000000000 1.000000000 22335900 773007 + 5 4 0 -648.1448668454 -0.0000003160 0.000176484 0.000097050 0.000000000 1.000000000 20494189 821419 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464702828 -0.0016034373 0.004200217 0.001224620 25795759 595426 + 7 6 0 -648.1464999048 -0.0000296221 0.002016285 0.000754689 23801272 729581 + 8 7 0 -648.1464957127 0.0000041921 0.001178537 0.001226849 22443377 769878 + 9 8 0 -648.1465039815 -0.0000082688 0.000293972 0.000136880 21829906 786730 + 10 9 0 -648.1465042397 -0.0000002582 0.000051452 0.000030941 20016250 833041 + 11 10 0 -648.1465042532 -0.0000000135 0.000032046 0.000023068 18693789 862673 + 12 11 0 -648.1465042567 -0.0000000035 0.000010345 0.000010734 17336551 894011 + 13 12 0 -648.1465042572 -0.0000000006 0.000003244 0.000003206 15795178 926480 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465042572 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3217113773 + TOTAL ELECTRON NUMBER = 94.0001672739 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.75 TOTAL CPU TIME = 3397.9 ( 56.6 MIN) + TOTAL WALL CLOCK TIME= 3400.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3398.1 ( 56.6 MIN) + TOTAL WALL CLOCK TIME= 3400.6 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.20 TOTAL CPU TIME = 3428.3 ( 57.1 MIN) + TOTAL WALL CLOCK TIME= 3430.8 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.8 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 25 ENERGY= -648.1465043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000874 0.0001814 0.0003892 + 2 CARBON 6.0 0.0002387 0.0001638 -0.0000131 + 3 CARBON 6.0 0.0000618 -0.0004959 -0.0000074 + 4 CARBON 6.0 -0.0003872 0.0002672 -0.0001033 + 5 CARBON 6.0 -0.0001141 0.0000724 0.0001550 + 6 CARBON 6.0 -0.0001054 0.0001960 -0.0002902 + 7 CARBON 6.0 0.0002104 -0.0003062 -0.0000181 + 8 OXYGEN 8.0 0.0000561 -0.0001209 -0.0003073 + 9 OXYGEN 8.0 0.0000195 0.0002989 -0.0000483 + 10 OXYGEN 8.0 -0.0000499 -0.0000688 -0.0001672 + 11 CARBON 6.0 -0.0000784 0.0002074 0.0006452 + 12 CARBON 6.0 -0.0000224 -0.0005949 0.0001515 + 13 OXYGEN 8.0 -0.0000822 0.0000628 -0.0001354 + 14 HYDROGEN 1.0 -0.0000135 -0.0000238 0.0000192 + 15 HYDROGEN 1.0 0.0000208 -0.0000227 -0.0001217 + 16 HYDROGEN 1.0 -0.0000556 -0.0000228 0.0000428 + 17 HYDROGEN 1.0 0.0000040 0.0001578 -0.0000332 + 18 HYDROGEN 1.0 0.0001519 -0.0001004 -0.0000022 + 19 HYDROGEN 1.0 0.0000275 0.0000849 -0.0001362 + 20 HYDROGEN 1.0 0.0000012 0.0000405 -0.0000152 + 21 HYDROGEN 1.0 0.0000294 0.0000234 -0.0000042 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7055185 0.0002248 + 2 SYM.CRD. 1.0762726 -0.0000395 + 3 SYM.CRD. 0.1335434 -0.0001003 + 4 SYM.CRD. -0.8732397 -0.0000162 + 5 SYM.CRD. 1.4583731 0.0001123 + 6 SYM.CRD. -2.9236026 0.0000727 + 7 SYM.CRD. 0.8427172 0.0001824 + 8 SYM.CRD. 0.2422891 0.0002329 + 9 SYM.CRD. 1.5166561 0.0000264 + 10 SYM.CRD. 0.8205209 0.0000838 + 11 SYM.CRD. 0.2650479 0.0000244 + 12 SYM.CRD. -0.9017305 0.0000516 + 13 SYM.CRD. -3.0897297 0.0001044 + 14 SYM.CRD. 0.2017807 0.0000375 + 15 SYM.CRD. 1.3275290 -0.0000009 + 16 SYM.CRD. 1.6461179 0.0001808 + 17 SYM.CRD. 0.4988208 -0.0001440 + 18 SYM.CRD. -0.6809507 0.0000467 + 19 SYM.CRD. 0.1428907 0.0000915 + 20 SYM.CRD. -1.5984225 0.0000604 + 21 SYM.CRD. -1.1464644 0.0000545 + 22 SYM.CRD. -1.3209923 -0.0000557 + 23 SYM.CRD. -1.3482051 -0.0000016 + 24 SYM.CRD. 0.9456809 -0.0000136 + 25 SYM.CRD. -0.0852935 -0.0000450 + 26 SYM.CRD. -0.3133708 0.0000567 + 27 SYM.CRD. 2.6179730 0.0001110 + 28 SYM.CRD. 0.2347402 -0.0000042 + 29 SYM.CRD. -0.7857744 -0.0001167 + 30 SYM.CRD. -2.1590531 -0.0000837 + 31 SYM.CRD. -0.6073847 0.0000783 + 32 SYM.CRD. -0.6485067 -0.0000307 + 33 SYM.CRD. 0.4931192 -0.0000174 + 34 SYM.CRD. -0.0069980 0.0000869 + 35 SYM.CRD. -0.6171772 -0.0002583 + 36 SYM.CRD. 0.5566721 -0.0001754 + 37 SYM.CRD. -0.0562627 -0.0000694 + 38 SYM.CRD. 0.2178304 0.0000330 + 39 SYM.CRD. 0.0058994 -0.0000788 + 40 SYM.CRD. 0.1404344 0.0000598 + 41 SYM.CRD. 0.0613659 0.0001792 + 42 SYM.CRD. -0.4400920 -0.0002417 + 43 SYM.CRD. 0.1933055 0.0001584 + 44 SYM.CRD. -0.0033328 0.0001139 + 45 SYM.CRD. 0.1722102 -0.0001221 + 46 SYM.CRD. 0.1219431 0.0002356 + 47 SYM.CRD. 0.0437236 -0.0000630 + 48 SYM.CRD. 1.0122773 -0.0000648 + 49 SYM.CRD. -0.1191571 0.0001953 + 50 SYM.CRD. -0.3549462 -0.0000500 + 51 SYM.CRD. -0.6305864 -0.0001860 + 52 SYM.CRD. 0.4271961 -0.0000607 + 53 SYM.CRD. 0.5105127 0.0000996 + 54 SYM.CRD. -0.2229768 -0.0002502 + 55 SYM.CRD. 0.5577769 0.0001489 + 56 SYM.CRD. 0.3536389 -0.0000403 + 57 SYM.CRD. 0.2729658 0.0001108 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006413 RMS GRADIENT = 0.0001909 + + NSERCH: 25 E= -648.1465042572 GRAD. MAX= 0.0006413 R.M.S.= 0.0001909 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000066180 + PREDICTED ENERGY CHANGE WAS -0.0000047624 RATIO= 1.390 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.023309 + RADIUS OF STEP TAKEN= 0.02331 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007184 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890048902 -0.1896071260 0.3253772802 + CARBON 6.0 0.8052024224 2.0770294896 -0.6622919898 + CARBON 6.0 2.8373297047 0.9390721383 0.0002724114 + CARBON 6.0 2.1922406659 2.0770983937 -0.5016574284 + CARBON 6.0 -3.6432000297 0.9602452684 -0.0862128498 + CARBON 6.0 0.6893506603 -0.2189227132 0.1572441065 + CARBON 6.0 0.0596106852 0.9430574427 -0.3338223106 + OXYGEN 8.0 0.6113258498 -2.4686395350 1.0049292729 + OXYGEN 8.0 -1.9201398494 1.0845600453 1.6457773898 + OXYGEN 8.0 -1.3194779853 -1.5658684142 0.2133694251 + CARBON 6.0 0.0276662635 -1.4946672243 0.5073924120 + CARBON 6.0 -2.2535879946 1.0199996504 0.4686200172 + OXYGEN 8.0 -1.3247526378 1.0224390591 -0.5879164108 + HYDROGEN 1.0 -1.6551543390 -2.4453311161 0.4933016270 + HYDROGEN 1.0 2.5658355223 -1.0838974131 0.7092596849 + HYDROGEN 1.0 0.2806247877 2.9460488616 -1.0413117054 + HYDROGEN 1.0 3.9134520797 0.9334380152 0.1347058578 + HYDROGEN 1.0 2.7646449431 2.9615215408 -0.7618312931 + HYDROGEN 1.0 -3.7599759653 0.0402880479 -0.6675758037 + HYDROGEN 1.0 -4.3656503855 0.9842565533 0.7298604870 + HYDROGEN 1.0 -3.8178913914 1.8021647499 -0.7640365431 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479681 1.0837381 + 2 STRETCH 1 6 2.6645539 1.4100213 + 3 STRETCH 1 3 2.6318124 1.3926953 + 4 STRETCH 2 7 2.6386503 1.3963137 + 5 STRETCH 2 4 2.6386412 1.3963089 + 6 STRETCH 2 16 2.0475705 1.0835277 + 7 STRETCH 3 4 2.6477598 1.4011343 + 8 STRETCH 3 17 2.0494106 1.0845015 + 9 STRETCH 4 18 2.0506282 1.0851458 + 10 STRETCH 5 20 2.0601366 1.0901774 + 11 STRETCH 5 12 2.8298176 1.4974751 + 12 STRETCH 5 21 2.0690476 1.0948929 + 13 STRETCH 5 19 2.0683142 1.0945048 + 14 STRETCH 6 11 2.7952325 1.4791735 + 15 STRETCH 6 7 2.6643907 1.4099349 + 16 STRETCH 7 13 2.6639956 1.4097259 + 17 STRETCH 8 11 2.3426685 1.2396869 + 18 STRETCH 9 12 2.3152461 1.2251756 + 19 STRETCH 10 14 1.8558757 0.9820872 + 20 STRETCH 10 11 2.6091339 1.3806943 + 21 STRETCH 12 13 2.6584155 1.4067730 + 22 BEND 1 3 17 2.0944218 120.0015312 + 23 BEND 1 3 4 2.0880359 119.6356455 + 24 BEND 1 6 11 2.0194465 115.7057609 + 25 BEND 1 6 7 2.0575475 117.8887902 + 26 BEND 2 7 13 2.0222053 115.8638273 + 27 BEND 2 4 3 2.0926866 119.9021124 + 28 BEND 2 7 6 2.1091621 120.8460854 + 29 BEND 2 4 18 2.0902964 119.7651594 + 30 BEND 3 1 6 2.1204418 121.4923646 + 31 BEND 3 1 15 2.1118399 120.9995159 + 32 BEND 3 4 18 2.1001893 120.3319818 + 33 BEND 4 3 17 2.1007265 120.3627650 + 34 BEND 4 2 16 2.1189668 121.4078548 + 35 BEND 4 2 7 2.0983299 120.2254447 + 36 BEND 5 12 13 1.9118736 109.5422859 + 37 BEND 5 12 9 2.2276814 127.6367430 + 38 BEND 6 11 8 2.1676027 124.1944882 + 39 BEND 6 7 13 2.1505206 123.2157545 + 40 BEND 6 1 15 2.0508574 117.5054754 + 41 BEND 6 11 10 2.0158771 115.5012514 + 42 BEND 7 13 12 2.1093719 120.8581100 + 43 BEND 7 6 11 2.2061253 126.4016697 + 44 BEND 7 2 16 2.0658886 118.3666975 + 45 BEND 8 11 10 2.0993936 120.2863941 + 46 BEND 9 12 13 2.1433857 122.8069542 + 47 BEND 11 10 14 1.8954431 108.6008910 + 48 BEND 12 5 19 1.9064123 109.2293802 + 49 BEND 12 5 21 1.9249010 110.2887008 + 50 BEND 12 5 20 1.9142320 109.6774129 + 51 BEND 19 5 21 1.8759779 107.4856180 + 52 BEND 19 5 20 1.9234850 110.2075733 + 53 BEND 20 5 21 1.9185143 109.9227725 + 54 TORSION 1 6 7 13 3.1023050 177.7489824 + 55 TORSION 1 3 4 18 -3.1379275 -179.7900036 + 56 TORSION 1 6 7 2 0.0177249 1.0155637 + 57 TORSION 1 3 4 2 0.0091632 0.5250111 + 58 TORSION 1 6 11 10 -3.0306270 -173.6421384 + 59 TORSION 1 6 11 8 0.0841079 4.8190264 + 60 TORSION 2 7 6 11 -3.1109415 -178.2438155 + 61 TORSION 2 4 3 17 -3.1339623 -179.5628105 + 62 TORSION 2 7 13 12 -1.9793637 -113.4091872 + 63 TORSION 3 1 6 7 -0.0169898 -0.9734424 + 64 TORSION 3 4 2 16 3.1335735 179.5405384 + 65 TORSION 3 4 2 7 -0.0083749 -0.4798485 + 66 TORSION 3 1 6 11 3.1130561 178.3649784 + 67 TORSION 4 2 7 13 -3.0939522 -177.2704037 + 68 TORSION 4 3 1 15 3.1347723 179.6092236 + 69 TORSION 4 2 7 6 -0.0053627 -0.3072614 + 70 TORSION 4 3 1 6 0.0037628 0.2155898 + 71 TORSION 5 12 13 7 -3.0331721 -173.7879615 + 72 TORSION 6 11 10 14 -3.1321248 -179.4575303 + 73 TORSION 6 7 13 12 1.2166231 69.7073673 + 74 TORSION 6 7 2 16 3.1358848 179.6729645 + 75 TORSION 6 1 3 17 -3.1363027 -179.6969100 + 76 TORSION 7 6 11 10 0.0982858 5.6313598 + 77 TORSION 7 6 11 8 -3.0701646 -175.9074753 + 78 TORSION 7 2 4 18 3.1386844 179.8333686 + 79 TORSION 7 6 1 15 3.1348304 179.6125539 + 80 TORSION 7 13 12 9 0.1305371 7.4792251 + 81 TORSION 8 11 10 14 0.0351938 2.0164577 + 82 TORSION 9 12 5 19 -2.1078823 -120.7727587 + 83 TORSION 9 12 5 21 2.1172302 121.3083523 + 84 TORSION 9 12 5 20 0.0018918 0.1083900 + 85 TORSION 11 6 1 15 -0.0183089 -1.0490252 + 86 TORSION 11 6 7 13 -0.0263614 -1.5103968 + 87 TORSION 13 12 5 19 1.0571846 60.5722152 + 88 TORSION 13 12 5 21 -1.0008883 -57.3466738 + 89 TORSION 13 12 5 20 -3.1162267 -178.5466360 + 90 TORSION 13 7 2 16 0.0472953 2.7098221 + 91 TORSION 15 1 3 17 -0.0052932 -0.3032761 + 92 TORSION 16 2 4 18 -0.0025524 -0.1462446 + 93 TORSION 17 3 4 18 0.0021324 0.1221748 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7859076 * 1.3926953 * 2.4150772 * 5.8608651 + 2 CARB 2.7859076 * 0.0000000 2.4214623 * 1.3963089 * 4.6224840 + 3 CARB 1.3926953 * 2.4214623 * 0.0000000 1.4011343 * 6.4811414 + 4 CARB 2.4150772 * 1.3963089 * 1.4011343 * 0.0000000 5.9558646 + 5 CARB 5.8608651 4.6224840 6.4811414 5.9558646 0.0000000 + 6 CARB 1.4100213 * 2.4405855 * 2.4452824 * 2.8221521 * 4.4967437 + 7 CARB 2.4157636 * 1.3963137 * 2.7977416 * 2.4212245 * 3.7111202 + 8 OXYG 2.7998777 * 4.8456498 4.1924846 5.0430971 5.5721479 + 9 OXYG 4.4091042 3.7067061 5.0361066 4.7442894 2.4462585 * + 10 OXYG 3.6775530 4.3071748 4.8578995 5.1102484 3.4453859 + 11 CARB 2.4465135 * 3.8379345 3.7515952 4.2966351 4.4558077 + 12 CARB 4.5101862 3.4281880 5.1130560 4.6716473 1.4974751 * + 13 OXYG 3.7358937 2.3778985 * 4.2042652 3.6727359 2.3729250 * + 14 HYDR 4.3743820 5.2764095 5.6462090 6.0203622 3.9857387 + 15 HYDR 1.0837381 * 3.8694240 2.1607355 * 3.4055525 6.5850906 + 16 HYDR 3.8691622 1.0835277 * 3.4131500 2.1680814 * 4.5002257 + 17 HYDR 2.1508588 * 3.4064972 1.0845015 * 2.1622872 * 7.5599282 + 18 HYDR 3.4011945 2.1521267 * 2.1624955 * 1.0851458 * 6.7470026 + 19 HYDR 5.9371192 4.9989196 6.6916572 6.2932510 1.0945048 * + 20 HYDR 6.5729854 5.4653417 7.2399767 6.7614255 1.0901774 * + 21 HYDR 6.3281436 4.6323751 6.7543367 6.0221357 1.0948929 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100213 * 2.4157636 * 2.7998777 * 4.4091042 3.6775530 + 2 CARB 2.4405855 * 1.3963137 * 4.8456498 3.7067061 4.3071748 + 3 CARB 2.4452824 * 2.7977416 * 4.1924846 5.0361066 4.8578995 + 4 CARB 2.8221521 * 2.4212245 * 5.0430971 4.7442894 5.1102484 + 5 CARB 4.4967437 3.7111202 5.5721479 2.4462585 * 3.4453859 + 6 CARB 0.0000000 1.4099349 * 2.4053864 * 3.2747884 2.4192572 * + 7 CARB 1.4099349 * 0.0000000 3.7062544 2.8032571 * 2.9147922 * + 8 OXYG 2.4053864 * 3.7062544 0.0000000 4.4095614 2.2736680 * + 9 OXYG 3.2747884 2.8032571 * 4.4095614 0.0000000 3.0720284 + 10 OXYG 2.4192572 * 2.9147922 * 2.2736680 * 3.0720284 0.0000000 + 11 CARB 1.4791735 * 2.5789851 * 1.2396869 * 3.4267014 1.3806943 * + 12 CARB 3.2082350 2.4496371 * 4.5459831 1.2251756 * 2.7612367 * + 13 OXYG 2.4804950 * 1.4097259 * 4.2980446 2.3125166 * 2.7095059 * + 14 HYDR 3.2506204 3.8866091 2.3236262 * 3.7227073 0.9820872 * + 15 HYDR 2.1387141 * 3.3878797 2.4135118 * 5.0698371 3.9463736 + 16 HYDR 3.4089057 2.1357348 * 5.7978717 3.9406793 4.9489343 + 17 HYDR 3.4239266 3.8822293 4.8203172 6.0280154 5.7996791 + 18 HYDR 3.9072716 3.4021463 6.1028580 5.5916699 6.1748147 + 19 HYDR 4.5325518 3.9389880 5.3103927 3.1348212 3.0515297 + 20 HYDR 5.2276730 4.5514892 6.0636991 2.6133286 * 4.0061286 + 21 HYDR 5.0248168 3.9947681 6.4021070 3.1501779 4.3059307 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4465135 * 4.5101862 3.7358937 4.3743820 1.0837381 * + 2 CARB 3.8379345 3.4281880 2.3778985 * 5.2764095 3.8694240 + 3 CARB 3.7515952 5.1130560 4.2042652 5.6462090 2.1607355 * + 4 CARB 4.2966351 4.6716473 3.6727359 6.0203622 3.4055525 + 5 CARB 4.4558077 1.4974751 * 2.3729250 * 3.9857387 6.5850906 + 6 CARB 1.4791735 * 3.2082350 2.4804950 * 3.2506204 2.1387141 * + 7 CARB 2.5789851 * 2.4496371 * 1.4097259 * 3.8866091 3.3878797 + 8 OXYG 1.2396869 * 4.5459831 4.2980446 2.3236262 * 2.4135118 * + 9 OXYG 3.4267014 1.2251756 * 2.3125166 * 3.7227073 5.0698371 + 10 OXYG 1.3806943 * 2.7612367 * 2.7095059 * 0.9820872 * 3.9463736 + 11 CARB 0.0000000 3.3954637 3.0601572 1.9328336 * 2.5791055 * + 12 CARB 3.3954637 0.0000000 1.4067730 * 3.5167100 5.2641365 + 13 OXYG 3.0601572 1.4067730 * 0.0000000 3.6474138 4.6104225 + 14 HYDR 1.9328336 * 3.5167100 3.6474138 0.0000000 4.4403710 + 15 HYDR 2.5791055 * 5.2641365 4.6104225 4.4403710 0.0000000 + 16 HYDR 4.7098229 3.5230376 2.5461890 * 5.9303674 4.9524898 + 17 HYDR 4.5971645 6.1766799 5.2885625 6.5233465 2.4931556 * + 18 HYDR 5.3814124 5.5196177 4.5291787 7.0953534 4.3091819 + 19 HYDR 4.2523960 2.1260246 * 2.6270285 * 3.4577757 6.5707960 + 20 HYDR 5.0493352 2.1284576 * 3.3143707 4.3777643 7.2334765 + 21 HYDR 5.2224464 2.1396891 * 2.6181542 * 4.9294576 7.1590450 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8691622 2.1508588 * 3.4011945 5.9371192 6.5729854 + 2 CARB 1.0835277 * 3.4064972 2.1521267 * 4.9989196 5.4653417 + 3 CARB 3.4131500 1.0845015 * 2.1624955 * 6.6916572 7.2399767 + 4 CARB 2.1680814 * 2.1622872 * 1.0851458 * 6.2932510 6.7614255 + 5 CARB 4.5002257 7.5599282 6.7470026 1.0945048 * 1.0901774 * + 6 CARB 3.4089057 3.4239266 3.9072716 4.5325518 5.2276730 + 7 CARB 2.1357348 * 3.8822293 3.4021463 3.9389880 4.5514892 + 8 OXYG 5.7978717 4.8203172 6.1028580 5.3103927 6.0636991 + 9 OXYG 3.9406793 6.0280154 5.5916699 3.1348212 2.6133286 * + 10 OXYG 4.9489343 5.7996791 6.1748147 3.0515297 4.0061286 + 11 CARB 4.7098229 4.5971645 5.3814124 4.2523960 5.0493352 + 12 CARB 3.5230376 6.1766799 5.5196177 2.1260246 * 2.1284576 * + 13 OXYG 2.5461890 * 5.2885625 4.5291787 2.6270285 * 3.3143707 + 14 HYDR 5.9303674 6.5233465 7.0953534 3.4577757 4.3777643 + 15 HYDR 4.9524898 2.4931556 * 4.3091819 6.5707960 7.2334765 + 16 HYDR 0.0000000 4.3163705 2.4997410 * 4.9909497 5.3454236 + 17 HYDR 4.3163705 0.0000000 2.4973305 * 7.7667799 8.3006222 + 18 HYDR 2.4997410 * 2.4973305 * 0.0000000 7.1493473 7.5482337 + 19 HYDR 4.9909497 7.7667799 7.1493473 0.0000000 1.7918555 * + 20 HYDR 5.3454236 8.3006222 7.5482337 1.7918555 * 0.0000000 + 21 HYDR 4.2641749 7.8317365 6.6838535 1.7654655 * 1.7890618 * + + 21 HYDR + + 1 CARB 6.3281436 + 2 CARB 4.6323751 + 3 CARB 6.7543367 + 4 CARB 6.0221357 + 5 CARB 1.0948929 * + 6 CARB 5.0248168 + 7 CARB 3.9947681 + 8 OXYG 6.4021070 + 9 OXYG 3.1501779 + 10 OXYG 4.3059307 + 11 CARB 5.2224464 + 12 CARB 2.1396891 * + 13 OXYG 2.6181542 * + 14 HYDR 4.9294576 + 15 HYDR 7.1590450 + 16 HYDR 4.2641749 + 17 HYDR 7.8317365 + 18 HYDR 6.6838535 + 19 HYDR 1.7654655 * + 20 HYDR 1.7890618 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.8 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.9 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447014010 -648.1447014010 0.004266408 0.002342034 0.000000000 1.000000000 25802369 595311 + 2 1 0 -648.1448558477 -0.0001544467 0.002287513 0.000645143 0.000000000 1.000000000 23978358 724254 + 3 2 0 -648.1448466801 0.0000091676 0.001405114 0.001520304 0.000000000 1.000000000 22691354 763302 + 4 3 0 -648.1448607501 -0.0000140699 0.000391309 0.000178448 0.000000000 1.000000000 22203698 776862 + 5 4 0 -648.1448610231 -0.0000002730 0.000111702 0.000060229 0.000000000 1.000000000 20184399 829040 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464744262 -0.0016134031 0.004253572 0.001228377 25802324 595338 + 7 6 0 -648.1465038488 -0.0000294226 0.002024038 0.000760862 23804276 729541 + 8 7 0 -648.1464997217 0.0000041271 0.001178578 0.001228450 22446285 769893 + 9 8 0 -648.1465079816 -0.0000082599 0.000295693 0.000138480 21836409 786643 + 10 9 0 -648.1465082447 -0.0000002631 0.000051181 0.000030569 20021676 832976 + 11 10 0 -648.1465082578 -0.0000000131 0.000031967 0.000023123 18694021 862797 + 12 11 0 -648.1465082613 -0.0000000035 0.000010299 0.000010735 17334952 894103 + 13 12 0 -648.1465082619 -0.0000000006 0.000003217 0.000003187 15801013 926359 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465082619 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220303013 + TOTAL ELECTRON NUMBER = 94.0001770309 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.96 TOTAL CPU TIME = 3531.3 ( 58.9 MIN) + TOTAL WALL CLOCK TIME= 3533.9 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3531.4 ( 58.9 MIN) + TOTAL WALL CLOCK TIME= 3534.0 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.11 TOTAL CPU TIME = 3561.5 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3564.1 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.00 TOTAL CPU TIME = 3564.5 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.1 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 26 ENERGY= -648.1465083 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002243 0.0000564 0.0004325 + 2 CARBON 6.0 -0.0001098 -0.0000473 -0.0000083 + 3 CARBON 6.0 0.0000811 -0.0001153 -0.0001445 + 4 CARBON 6.0 -0.0000570 0.0000903 0.0000096 + 5 CARBON 6.0 -0.0001157 0.0000959 0.0001254 + 6 CARBON 6.0 0.0000427 -0.0000051 -0.0002185 + 7 CARBON 6.0 0.0001893 0.0000441 -0.0000941 + 8 OXYGEN 8.0 0.0000292 -0.0000419 -0.0002328 + 9 OXYGEN 8.0 -0.0000100 0.0002746 -0.0000270 + 10 OXYGEN 8.0 0.0000519 -0.0000782 -0.0001277 + 11 CARBON 6.0 -0.0001290 0.0001075 0.0004795 + 12 CARBON 6.0 0.0001045 -0.0005659 0.0000054 + 13 OXYGEN 8.0 -0.0001085 0.0000076 0.0000041 + 14 HYDROGEN 1.0 -0.0000055 0.0000358 0.0000237 + 15 HYDROGEN 1.0 0.0001017 0.0000087 -0.0001283 + 16 HYDROGEN 1.0 0.0000291 0.0000300 0.0000478 + 17 HYDROGEN 1.0 -0.0000010 0.0000303 -0.0000061 + 18 HYDROGEN 1.0 0.0000577 -0.0000468 -0.0000230 + 19 HYDROGEN 1.0 0.0000343 0.0000786 -0.0001243 + 20 HYDROGEN 1.0 0.0000182 0.0000255 0.0000042 + 21 HYDROGEN 1.0 0.0000212 0.0000151 0.0000022 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7047084 0.0000995 + 2 SYM.CRD. 1.0760525 -0.0000490 + 3 SYM.CRD. 0.1328063 -0.0001293 + 4 SYM.CRD. -0.8757591 -0.0000453 + 5 SYM.CRD. 1.4587517 0.0000547 + 6 SYM.CRD. -2.9217534 0.0000770 + 7 SYM.CRD. 0.8456578 0.0000861 + 8 SYM.CRD. 0.2417582 0.0001675 + 9 SYM.CRD. 1.5166466 0.0000166 + 10 SYM.CRD. 0.8204092 0.0000230 + 11 SYM.CRD. 0.2647222 -0.0000502 + 12 SYM.CRD. -0.8986885 0.0000802 + 13 SYM.CRD. -3.0881426 0.0001180 + 14 SYM.CRD. 0.2020846 0.0000556 + 15 SYM.CRD. 1.3285034 0.0000357 + 16 SYM.CRD. 1.6458542 0.0000397 + 17 SYM.CRD. 0.5051663 -0.0000713 + 18 SYM.CRD. -0.6855413 0.0000598 + 19 SYM.CRD. 0.1423293 0.0000764 + 20 SYM.CRD. -1.6005260 0.0000331 + 21 SYM.CRD. -1.1465020 0.0000073 + 22 SYM.CRD. -1.3193957 -0.0000118 + 23 SYM.CRD. -1.3492701 0.0000035 + 24 SYM.CRD. 0.9443651 0.0000137 + 25 SYM.CRD. -0.0854065 -0.0000517 + 26 SYM.CRD. -0.3135522 0.0000536 + 27 SYM.CRD. 2.6149885 0.0000572 + 28 SYM.CRD. 0.2369778 -0.0000423 + 29 SYM.CRD. -0.7840694 0.0000131 + 30 SYM.CRD. -2.1560396 -0.0000139 + 31 SYM.CRD. -0.6093293 0.0000377 + 32 SYM.CRD. -0.6474712 -0.0000676 + 33 SYM.CRD. 0.4939130 -0.0000339 + 34 SYM.CRD. -0.0066332 0.0000168 + 35 SYM.CRD. -0.6150298 -0.0001634 + 36 SYM.CRD. 0.5582265 -0.0001549 + 37 SYM.CRD. -0.0556603 -0.0000581 + 38 SYM.CRD. 0.2179319 0.0000071 + 39 SYM.CRD. 0.0073232 -0.0000053 + 40 SYM.CRD. 0.1405772 0.0000685 + 41 SYM.CRD. 0.0611703 -0.0000274 + 42 SYM.CRD. -0.4396469 -0.0001541 + 43 SYM.CRD. 0.1924070 -0.0001385 + 44 SYM.CRD. -0.0039382 -0.0000093 + 45 SYM.CRD. 0.1726262 0.0000858 + 46 SYM.CRD. 0.1216470 0.0001367 + 47 SYM.CRD. 0.0438581 -0.0000161 + 48 SYM.CRD. 1.0113185 0.0000344 + 49 SYM.CRD. -0.1193444 0.0000988 + 50 SYM.CRD. -0.3549652 -0.0000490 + 51 SYM.CRD. -0.6303506 -0.0001180 + 52 SYM.CRD. 0.4266108 0.0000001 + 53 SYM.CRD. 0.5106940 0.0001106 + 54 SYM.CRD. -0.2231765 -0.0002080 + 55 SYM.CRD. 0.5560310 0.0001461 + 56 SYM.CRD. 0.3534977 -0.0000245 + 57 SYM.CRD. 0.2735657 0.0001137 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005704 RMS GRADIENT = 0.0001418 + + NSERCH: 26 E= -648.1465082619 GRAD. MAX= 0.0005704 R.M.S.= 0.0001418 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000040046 + PREDICTED ENERGY CHANGE WAS -0.0000029256 RATIO= 1.369 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.010920 + RADIUS OF STEP TAKEN= 0.01092 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001352 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888034850 -0.1898044873 0.3243549811 + CARBON 6.0 0.8057601508 2.0772968626 -0.6625029127 + CARBON 6.0 2.8376883801 0.9387956036 -0.0005149772 + CARBON 6.0 2.1930311589 2.0769099561 -0.5020572885 + CARBON 6.0 -3.6428667671 0.9590561408 -0.0855013412 + CARBON 6.0 0.6892618453 -0.2187119709 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373590 -0.3340838815 + OXYGEN 8.0 0.6092441405 -2.4663872572 1.0094171978 + OXYGEN 8.0 -1.9197555872 1.0815172399 1.6464278304 + OXYGEN 8.0 -1.3192223978 -1.5659267425 0.2096809452 + CARBON 6.0 0.0270797478 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231100 1.0195708212 0.4690695317 + OXYGEN 8.0 -1.3246067996 1.0238928367 -0.5874032737 + HYDROGEN 1.0 -1.6558137260 -2.4445436323 0.4912127564 + HYDROGEN 1.0 2.5653645093 -1.0841681190 0.7084475664 + HYDROGEN 1.0 0.2818609518 2.9468990216 -1.0411440647 + HYDROGEN 1.0 3.9137861133 0.9317908816 0.1340475784 + HYDROGEN 1.0 2.7647867014 2.9617503283 -0.7622439814 + HYDROGEN 1.0 -3.7589033206 0.0389276633 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569122 0.7309189000 + HYDROGEN 1.0 -3.8189347088 1.8009634530 -0.7629253700 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479991 1.0837545 + 2 STRETCH 1 6 2.6642525 1.4098618 + 3 STRETCH 1 3 2.6321565 1.3928773 + 4 STRETCH 2 7 2.6383104 1.3961338 + 5 STRETCH 2 4 2.6390372 1.3965185 + 6 STRETCH 2 16 2.0475836 1.0835347 + 7 STRETCH 3 4 2.6472572 1.4008683 + 8 STRETCH 3 17 2.0494098 1.0845010 + 9 STRETCH 4 18 2.0506305 1.0851470 + 10 STRETCH 5 20 2.0601745 1.0901975 + 11 STRETCH 5 12 2.8297474 1.4974379 + 12 STRETCH 5 21 2.0689791 1.0948567 + 13 STRETCH 5 19 2.0683456 1.0945214 + 14 STRETCH 6 11 2.7951057 1.4791063 + 15 STRETCH 6 7 2.6648406 1.4101730 + 16 STRETCH 7 13 2.6637062 1.4095727 + 17 STRETCH 8 11 2.3426305 1.2396668 + 18 STRETCH 9 12 2.3153659 1.2252390 + 19 STRETCH 10 14 1.8559010 0.9821006 + 20 STRETCH 10 11 2.6090084 1.3806279 + 21 STRETCH 12 13 2.6580605 1.4065851 + 22 BEND 1 3 17 2.0936034 119.9546375 + 23 BEND 1 3 4 2.0879089 119.6283708 + 24 BEND 1 6 11 2.0195996 115.7145350 + 25 BEND 1 6 7 2.0574600 117.8837732 + 26 BEND 2 7 13 2.0224040 115.8752164 + 27 BEND 2 4 3 2.0926581 119.9004792 + 28 BEND 2 7 6 2.1089763 120.8354421 + 29 BEND 2 4 18 2.0893565 119.7113122 + 30 BEND 3 1 6 2.1206600 121.5048693 + 31 BEND 3 1 15 2.1116943 120.9911707 + 32 BEND 3 4 18 2.1011565 120.3873986 + 33 BEND 4 3 17 2.1016717 120.4169174 + 34 BEND 4 2 16 2.1184415 121.3777588 + 35 BEND 4 2 7 2.0985381 120.2373775 + 36 BEND 5 12 13 1.9120068 109.5499193 + 37 BEND 5 12 9 2.2274758 127.6249625 + 38 BEND 6 11 8 2.1677074 124.2004868 + 39 BEND 6 7 13 2.1505137 123.2153597 + 40 BEND 6 1 15 2.0507907 117.5016494 + 41 BEND 6 11 10 2.0157579 115.4944185 + 42 BEND 7 13 12 2.1097106 120.8775143 + 43 BEND 7 6 11 2.2060659 126.3982651 + 44 BEND 7 2 16 2.0662057 118.3848637 + 45 BEND 8 11 10 2.0994506 120.2896578 + 46 BEND 9 12 13 2.1434952 122.8132274 + 47 BEND 11 10 14 1.8955266 108.6056745 + 48 BEND 12 5 19 1.9060815 109.2104269 + 49 BEND 12 5 21 1.9254946 110.3227144 + 50 BEND 12 5 20 1.9140141 109.6649305 + 51 BEND 19 5 21 1.8763309 107.5058389 + 52 BEND 19 5 20 1.9230228 110.1810930 + 53 BEND 20 5 21 1.9185857 109.9268638 + 54 TORSION 1 6 7 13 3.1027036 177.7718218 + 55 TORSION 1 3 4 18 -3.1380380 -179.7963319 + 56 TORSION 1 6 7 2 0.0179828 1.0303367 + 57 TORSION 1 3 4 2 0.0092851 0.5319969 + 58 TORSION 1 6 11 10 -3.0274827 -173.4619803 + 59 TORSION 1 6 11 8 0.0891451 5.1076400 + 60 TORSION 2 7 6 11 -3.1113021 -178.2644816 + 61 TORSION 2 4 3 17 -3.1340382 -179.5671642 + 62 TORSION 2 7 13 12 -1.9810534 -113.5060002 + 63 TORSION 3 1 6 7 -0.0169911 -0.9735188 + 64 TORSION 3 4 2 16 3.1333472 179.5275710 + 65 TORSION 3 4 2 7 -0.0082408 -0.4721604 + 66 TORSION 3 1 6 11 3.1136060 178.3964846 + 67 TORSION 4 2 7 13 -3.0944069 -177.2964527 + 68 TORSION 4 3 1 15 3.1352733 179.6379278 + 69 TORSION 4 2 7 6 -0.0056918 -0.3261182 + 70 TORSION 4 3 1 6 0.0035744 0.2047993 + 71 TORSION 5 12 13 7 -3.0317237 -173.7049715 + 72 TORSION 6 11 10 14 -3.1308196 -179.3827521 + 73 TORSION 6 7 13 12 1.2148103 69.6035043 + 74 TORSION 6 7 2 16 3.1359054 179.6741424 + 75 TORSION 6 1 3 17 -3.1362956 -179.6965040 + 76 TORSION 7 6 11 10 0.1020354 5.8461984 + 77 TORSION 7 6 11 8 -3.0645221 -175.5841813 + 78 TORSION 7 2 4 18 3.1390433 179.8539347 + 79 TORSION 7 6 1 15 3.1341635 179.5743386 + 80 TORSION 7 13 12 9 0.1302421 7.4623233 + 81 TORSION 8 11 10 14 0.0346849 1.9873008 + 82 TORSION 9 12 5 19 -2.1049898 -120.6070303 + 83 TORSION 9 12 5 21 2.1195414 121.4407773 + 84 TORSION 9 12 5 20 0.0038744 0.2219846 + 85 TORSION 11 6 1 15 -0.0184247 -1.0556580 + 86 TORSION 11 6 7 13 -0.0265813 -1.5229965 + 87 TORSION 13 12 5 19 1.0582216 60.6316341 + 88 TORSION 13 12 5 21 -1.0004325 -57.3205583 + 89 TORSION 13 12 5 20 -3.1160995 -178.5393511 + 90 TORSION 13 7 2 16 0.0471904 2.7038080 + 91 TORSION 15 1 3 17 -0.0045968 -0.2633755 + 92 TORSION 16 2 4 18 -0.0025540 -0.1463339 + 93 TORSION 17 3 4 18 0.0018240 0.1045071 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856484 * 1.3928773 * 2.4149151 * 5.8600262 + 2 CARB 2.7856484 * 0.0000000 2.4213933 * 1.3965185 * 4.6231672 + 3 CARB 1.3928773 * 2.4213933 * 0.0000000 1.4008683 * 6.4811440 + 4 CARB 2.4149151 * 1.3965185 * 1.4008683 * 0.0000000 5.9565779 + 5 CARB 5.8600262 4.6231672 6.4811440 5.9565779 0.0000000 + 6 CARB 1.4098618 * 2.4405080 * 2.4454510 * 2.8222276 * 4.4958943 + 7 CARB 2.4157672 * 1.3961338 * 2.7979443 * 2.4213951 * 3.7109370 + 8 OXYG 2.8002206 * 4.8455135 4.1929938 5.0432614 5.5689277 + 9 OXYG 4.4082515 3.7082576 5.0364733 4.7457149 2.4461577 * + 10 OXYG 3.6771596 4.3068937 4.8577488 5.1100641 3.4441246 + 11 CARB 2.4464400 * 3.8377774 3.7517666 4.2966516 4.4539002 + 12 CARB 4.5096259 3.4287927 5.1131609 4.6722832 1.4974379 * + 13 OXYG 3.7357374 2.3777644 * 4.2043288 3.6728607 2.3728545 * + 14 HYDR 4.3742254 5.2761205 5.6462679 6.0202770 3.9831483 + 15 HYDR 1.0837545 * 3.8691825 2.1608263 * 3.4053441 6.5838633 + 16 HYDR 3.8689195 1.0835347 * 3.4128642 2.1679638 * 4.5020284 + 17 HYDR 2.1505243 * 3.4068317 1.0845010 * 2.1626199 * 7.5598907 + 18 HYDR 3.4014627 2.1517414 * 2.1628434 * 1.0851470 * 6.7473541 + 19 HYDR 5.9355141 4.9991119 6.6909404 6.2933319 1.0945214 * + 20 HYDR 6.5718644 5.4661293 7.2398570 6.7621989 1.0901975 * + 21 HYDR 6.3282467 4.6340314 6.7553856 6.0239466 1.0948567 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4098618 * 2.4157672 * 2.8002206 * 4.4082515 3.6771596 + 2 CARB 2.4405080 * 1.3961338 * 4.8455135 3.7082576 4.3068937 + 3 CARB 2.4454510 * 2.7979443 * 4.1929938 5.0364733 4.8577488 + 4 CARB 2.8222276 * 2.4213951 * 5.0432614 4.7457149 5.1100641 + 5 CARB 4.4958943 3.7109370 5.5689277 2.4461577 * 3.4441246 + 6 CARB 0.0000000 1.4101730 * 2.4053744 * 3.2737284 2.4190534 * + 7 CARB 1.4101730 * 0.0000000 3.7062949 2.8035052 * 2.9147956 * + 8 OXYG 2.4053744 * 3.7062949 0.0000000 4.4033224 2.2736293 * + 9 OXYG 3.2737284 2.8035052 * 4.4033224 0.0000000 3.0714559 + 10 OXYG 2.4190534 * 2.9147956 * 2.2736293 * 3.0714559 0.0000000 + 11 CARB 1.4791063 * 2.5790973 * 1.2396668 * 3.4237014 1.3806279 * + 12 CARB 3.2076828 2.4495758 * 4.5428623 1.2252390 * 2.7612384 * + 13 OXYG 2.4805651 * 1.4095727 * 4.2978681 2.3124714 * 2.7097117 * + 14 HYDR 3.2504929 3.8865461 2.3236824 * 3.7198511 0.9821006 * + 15 HYDR 2.1385426 * 3.3879218 2.4140256 * 5.0681656 3.9459948 + 16 HYDR 3.4090386 2.1357771 * 5.7979004 3.9433244 4.9491037 + 17 HYDR 3.4236998 3.8824275 4.8201540 6.0282602 5.7990251 + 18 HYDR 3.9073431 3.4018771 6.1032634 5.5930236 6.1744334 + 19 HYDR 4.5310501 3.9384392 5.3072523 3.1337443 3.0488968 + 20 HYDR 5.2265250 4.5512254 6.0589061 2.6129138 * 4.0048881 + 21 HYDR 5.0247750 3.9952980 6.4000194 3.1511057 4.3047037 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464400 * 4.5096259 3.7357374 4.3742254 1.0837545 * + 2 CARB 3.8377774 3.4287927 2.3777644 * 5.2761205 3.8691825 + 3 CARB 3.7517666 5.1131609 4.2043288 5.6462679 2.1608263 * + 4 CARB 4.2966516 4.6722832 3.6728607 6.0202770 3.4053441 + 5 CARB 4.4539002 1.4974379 * 2.3728545 * 3.9831483 6.5838633 + 6 CARB 1.4791063 * 3.2076828 2.4805651 * 3.2504929 2.1385426 * + 7 CARB 2.5790973 * 2.4495758 * 1.4095727 * 3.8865461 3.3879218 + 8 OXYG 1.2396668 * 4.5428623 4.2978681 2.3236824 * 2.4140256 * + 9 OXYG 3.4237014 1.2252390 * 2.3124714 * 3.7198511 5.0681656 + 10 OXYG 1.3806279 * 2.7612384 * 2.7097117 * 0.9821006 * 3.9459948 + 11 CARB 0.0000000 3.3940201 3.0601958 1.9328407 * 2.5790361 * + 12 CARB 3.3940201 0.0000000 1.4065851 * 3.5153204 5.2632505 + 13 OXYG 3.0601958 1.4065851 * 0.0000000 3.6473500 4.6103175 + 14 HYDR 1.9328407 * 3.5153204 3.6473500 0.0000000 4.4402881 + 15 HYDR 2.5790361 * 5.2632505 4.6103175 4.4402881 0.0000000 + 16 HYDR 4.7099495 3.5244844 2.5464823 * 5.9304599 4.9522683 + 17 HYDR 4.5967588 6.1767263 5.2886420 6.5228555 2.4924419 * + 18 HYDR 5.3814566 5.5198385 4.5286864 7.0951305 4.3095428 + 19 HYDR 4.2498803 2.1257637 * 2.6272144 * 3.4542069 6.5687851 + 20 HYDR 5.0467751 2.1282827 * 3.3141705 4.3745483 7.2317683 + 21 HYDR 5.2212657 2.1400558 * 2.6184573 * 4.9270970 7.1587847 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689195 2.1505243 * 3.4014627 5.9355141 6.5718644 + 2 CARB 1.0835347 * 3.4068317 2.1517414 * 4.9991119 5.4661293 + 3 CARB 3.4128642 1.0845010 * 2.1628434 * 6.6909404 7.2398570 + 4 CARB 2.1679638 * 2.1626199 * 1.0851470 * 6.2933319 6.7621989 + 5 CARB 4.5020284 7.5598907 6.7473541 1.0945214 * 1.0901975 * + 6 CARB 3.4090386 3.4236998 3.9073431 4.5310501 5.2265250 + 7 CARB 2.1357771 * 3.8824275 3.4018771 3.9384392 4.5512254 + 8 OXYG 5.7979004 4.8201540 6.1032634 5.3072523 6.0589061 + 9 OXYG 3.9433244 6.0282602 5.5930236 3.1337443 2.6129138 * + 10 OXYG 4.9491037 5.7990251 6.1744334 3.0488968 4.0048881 + 11 CARB 4.7099495 4.5967588 5.3814566 4.2498803 5.0467751 + 12 CARB 3.5244844 6.1767263 5.5198385 2.1257637 * 2.1282827 * + 13 OXYG 2.5464823 * 5.2886420 4.5286864 2.6272144 * 3.3141705 + 14 HYDR 5.9304599 6.5228555 7.0951305 3.4542069 4.3745483 + 15 HYDR 4.9522683 2.4924419 * 4.3095428 6.5687851 7.2317683 + 16 HYDR 0.0000000 4.3165515 2.4985848 * 4.9924170 5.3474561 + 17 HYDR 4.3165515 0.0000000 2.4988545 * 7.7658664 8.3004226 + 18 HYDR 2.4985848 * 2.4988545 * 0.0000000 7.1491635 7.5487573 + 19 HYDR 4.9924170 7.7658664 7.1491635 0.0000000 1.7915968 * + 20 HYDR 5.3474561 8.3004226 7.5487573 1.7915968 * 0.0000000 + 21 HYDR 4.2669777 7.8329428 6.6852684 1.7656781 * 1.7890933 * + + 21 HYDR + + 1 CARB 6.3282467 + 2 CARB 4.6340314 + 3 CARB 6.7553856 + 4 CARB 6.0239466 + 5 CARB 1.0948567 * + 6 CARB 5.0247750 + 7 CARB 3.9952980 + 8 OXYG 6.4000194 + 9 OXYG 3.1511057 + 10 OXYG 4.3047037 + 11 CARB 5.2212657 + 12 CARB 2.1400558 * + 13 OXYG 2.6184573 * + 14 HYDR 4.9270970 + 15 HYDR 7.1587847 + 16 HYDR 4.2669777 + 17 HYDR 7.8329428 + 18 HYDR 6.6852684 + 19 HYDR 1.7656781 * + 20 HYDR 1.7890933 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3564.6 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.2 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3564.6 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.2 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448021404 -648.1448021404 0.004315113 0.001194046 0.000000000 1.000000000 25806326 595209 + 2 1 0 -648.1448532598 -0.0000511194 0.002095309 0.000697711 0.000000000 1.000000000 23858926 727864 + 3 2 0 -648.1448471789 0.0000060808 0.001226232 0.001324381 0.000000000 1.000000000 22539335 767644 + 4 3 0 -648.1448572352 -0.0000100562 0.000318709 0.000148645 0.000000000 1.000000000 22002932 782472 + 5 4 0 -648.1448574944 -0.0000002592 0.000062582 0.000036041 0.000000000 1.000000000 19978026 833955 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464767265 -0.0016192321 0.004274761 0.001229057 25806301 595251 + 7 6 0 -648.1465061102 -0.0000293837 0.002028969 0.000759374 23807359 729475 + 8 7 0 -648.1465020231 0.0000040872 0.001172042 0.001225145 22448774 769891 + 9 8 0 -648.1465102356 -0.0000082125 0.000297742 0.000139260 21836976 786644 + 10 9 0 -648.1465105016 -0.0000002660 0.000050881 0.000030550 20024745 832940 + 11 10 0 -648.1465105147 -0.0000000131 0.000031840 0.000023054 18694482 862820 + 12 11 0 -648.1465105181 -0.0000000035 0.000010277 0.000010703 17333730 894155 + 13 12 0 -648.1465105187 -0.0000000006 0.000003205 0.000003171 15803007 926367 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465105187 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221587102 + TOTAL ELECTRON NUMBER = 94.0001786406 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.91 TOTAL CPU TIME = 3664.5 ( 61.1 MIN) + TOTAL WALL CLOCK TIME= 3667.1 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3664.7 ( 61.1 MIN) + TOTAL WALL CLOCK TIME= 3667.3 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.01 TOTAL CPU TIME = 3694.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3697.4 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 3697.6 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.3 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 27 ENERGY= -648.1465105 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002958 0.0000128 0.0003838 + 2 CARBON 6.0 -0.0002467 -0.0001469 -0.0000195 + 3 CARBON 6.0 0.0000560 0.0001456 -0.0002130 + 4 CARBON 6.0 0.0001668 -0.0000607 0.0000901 + 5 CARBON 6.0 -0.0000593 0.0001028 0.0000634 + 6 CARBON 6.0 0.0001128 -0.0001312 -0.0000929 + 7 CARBON 6.0 0.0000810 0.0002337 -0.0001454 + 8 OXYGEN 8.0 -0.0000105 0.0000119 -0.0001233 + 9 OXYGEN 8.0 -0.0000160 0.0002121 0.0000332 + 10 OXYGEN 8.0 0.0001034 -0.0000349 -0.0000623 + 11 CARBON 6.0 -0.0000966 0.0000215 0.0002068 + 12 CARBON 6.0 0.0001238 -0.0004091 -0.0001018 + 13 OXYGEN 8.0 -0.0000681 -0.0000538 0.0000898 + 14 HYDROGEN 1.0 -0.0000180 0.0000267 0.0000329 + 15 HYDROGEN 1.0 0.0000949 0.0000060 -0.0001069 + 16 HYDROGEN 1.0 0.0000594 0.0000505 0.0000434 + 17 HYDROGEN 1.0 -0.0000039 -0.0000592 0.0000175 + 18 HYDROGEN 1.0 -0.0000275 0.0000043 -0.0000405 + 19 HYDROGEN 1.0 0.0000249 0.0000568 -0.0000901 + 20 HYDROGEN 1.0 0.0000194 -0.0000075 0.0000127 + 21 HYDROGEN 1.0 -0.0000001 0.0000187 0.0000220 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7040225 0.0000224 + 2 SYM.CRD. 1.0760279 -0.0000328 + 3 SYM.CRD. 0.1330299 -0.0001230 + 4 SYM.CRD. -0.8764393 -0.0000567 + 5 SYM.CRD. 1.4587136 0.0000085 + 6 SYM.CRD. -2.9212872 0.0000576 + 7 SYM.CRD. 0.8465566 0.0000314 + 8 SYM.CRD. 0.2410195 0.0000835 + 9 SYM.CRD. 1.5165615 -0.0000026 + 10 SYM.CRD. 0.8202779 -0.0000212 + 11 SYM.CRD. 0.2647269 -0.0000667 + 12 SYM.CRD. -0.8977063 0.0000679 + 13 SYM.CRD. -3.0878432 0.0000650 + 14 SYM.CRD. 0.2020747 0.0000362 + 15 SYM.CRD. 1.3288737 0.0000472 + 16 SYM.CRD. 1.6454739 -0.0000627 + 17 SYM.CRD. 0.5080306 -0.0000270 + 18 SYM.CRD. -0.6876651 0.0000539 + 19 SYM.CRD. 0.1418649 0.0000305 + 20 SYM.CRD. -1.6015214 -0.0000096 + 21 SYM.CRD. -1.1465765 -0.0000168 + 22 SYM.CRD. -1.3186824 0.0000294 + 23 SYM.CRD. -1.3497414 -0.0000028 + 24 SYM.CRD. 0.9437843 0.0000007 + 25 SYM.CRD. -0.0852736 -0.0000282 + 26 SYM.CRD. -0.3138278 0.0000309 + 27 SYM.CRD. 2.6135085 0.0000272 + 28 SYM.CRD. 0.2378799 -0.0000790 + 29 SYM.CRD. -0.7833667 0.0000624 + 30 SYM.CRD. -2.1546575 0.0000304 + 31 SYM.CRD. -0.6103473 0.0000399 + 32 SYM.CRD. -0.6469113 -0.0000746 + 33 SYM.CRD. 0.4943224 -0.0000412 + 34 SYM.CRD. -0.0065446 -0.0000461 + 35 SYM.CRD. -0.6136386 -0.0000729 + 36 SYM.CRD. 0.5592921 -0.0000845 + 37 SYM.CRD. -0.0552397 -0.0000385 + 38 SYM.CRD. 0.2179922 -0.0000326 + 39 SYM.CRD. 0.0079759 0.0000443 + 40 SYM.CRD. 0.1404368 0.0000613 + 41 SYM.CRD. 0.0611044 -0.0001564 + 42 SYM.CRD. -0.4388504 -0.0000512 + 43 SYM.CRD. 0.1923001 -0.0002566 + 44 SYM.CRD. -0.0043205 -0.0000654 + 45 SYM.CRD. 0.1727605 0.0001552 + 46 SYM.CRD. 0.1212231 0.0000050 + 47 SYM.CRD. 0.0439419 0.0000218 + 48 SYM.CRD. 1.0108992 0.0001084 + 49 SYM.CRD. -0.1198427 0.0000167 + 50 SYM.CRD. -0.3548437 -0.0000302 + 51 SYM.CRD. -0.6298043 -0.0000313 + 52 SYM.CRD. 0.4263977 0.0000426 + 53 SYM.CRD. 0.5104056 0.0000790 + 54 SYM.CRD. -0.2225019 -0.0001317 + 55 SYM.CRD. 0.5548379 0.0001182 + 56 SYM.CRD. 0.3535183 0.0000068 + 57 SYM.CRD. 0.2734676 0.0000842 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004133 RMS GRADIENT = 0.0001232 + + NSERCH: 27 E= -648.1465105187 GRAD. MAX= 0.0004133 R.M.S.= 0.0001232 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000022568 + PREDICTED ENERGY CHANGE WAS -0.0000016101 RATIO= 1.402 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.007345 + RADIUS OF STEP TAKEN= 0.00734 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000390 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888388671 -0.1902261359 0.3232686855 + CARBON 6.0 0.8062808885 2.0775624985 -0.6623013252 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795713 + CARBON 6.0 2.1935691315 2.0767997910 -0.5018953624 + CARBON 6.0 -3.6426262866 0.9569204432 -0.0852327527 + CARBON 6.0 0.6892138748 -0.2186446148 0.1558886402 + CARBON 6.0 0.0597715918 0.9443108514 -0.3341061213 + OXYGEN 8.0 0.6080910340 -2.4652367698 1.0115203078 + OXYGEN 8.0 -1.9197145304 1.0808965775 1.6467482967 + OXYGEN 8.0 -1.3193665412 -1.5656783103 0.2082229289 + CARBON 6.0 0.0267640402 -1.4937156273 0.5065051835 + CARBON 6.0 -2.2531522400 1.0198486700 0.4693441918 + OXYGEN 8.0 -1.3244519963 1.0249706106 -0.5870833616 + HYDROGEN 1.0 -1.6563207363 -2.4437884844 0.4908524014 + HYDROGEN 1.0 2.5647074098 -1.0849331453 0.7074615508 + HYDROGEN 1.0 0.2825329361 2.9474340676 -1.0405585499 + HYDROGEN 1.0 3.9140847014 0.9307895015 0.1337000065 + HYDROGEN 1.0 2.7650810833 2.9619289377 -0.7616455448 + HYDROGEN 1.0 -3.7569655225 0.0359155234 -0.6654705814 + HYDROGEN 1.0 -4.3647877162 0.9785824381 0.7312187187 + HYDROGEN 1.0 -3.8205292646 1.7979800754 -0.7631841154 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480268 1.0837692 + 2 STRETCH 1 6 2.6642950 1.4098843 + 3 STRETCH 1 3 2.6321415 1.3928694 + 4 STRETCH 2 7 2.6383495 1.3961545 + 5 STRETCH 2 4 2.6390613 1.3965312 + 6 STRETCH 2 16 2.0476007 1.0835437 + 7 STRETCH 3 4 2.6471451 1.4008090 + 8 STRETCH 3 17 2.0494122 1.0845023 + 9 STRETCH 4 18 2.0506354 1.0851496 + 10 STRETCH 5 20 2.0602168 1.0902199 + 11 STRETCH 5 12 2.8296422 1.4973823 + 12 STRETCH 5 21 2.0689253 1.0948282 + 13 STRETCH 5 19 2.0683648 1.0945316 + 14 STRETCH 6 11 2.7949921 1.4790463 + 15 STRETCH 6 7 2.6649545 1.4102333 + 16 STRETCH 7 13 2.6634938 1.4094603 + 17 STRETCH 8 11 2.3426770 1.2396914 + 18 STRETCH 9 12 2.3153485 1.2252298 + 19 STRETCH 10 14 1.8558755 0.9820871 + 20 STRETCH 10 11 2.6090666 1.3806587 + 21 STRETCH 12 13 2.6581060 1.4066092 + 22 BEND 1 3 17 2.0933765 119.9416390 + 23 BEND 1 3 4 2.0878313 119.6239191 + 24 BEND 1 6 11 2.0195739 115.7130608 + 25 BEND 1 6 7 2.0575043 117.8863135 + 26 BEND 2 7 13 2.0224710 115.8790543 + 27 BEND 2 4 3 2.0926828 119.9018912 + 28 BEND 2 7 6 2.1087643 120.8232970 + 29 BEND 2 4 18 2.0889090 119.6856701 + 30 BEND 3 1 6 2.1207401 121.5094544 + 31 BEND 3 1 15 2.1121158 121.0153238 + 32 BEND 3 4 18 2.1015782 120.4115594 + 33 BEND 4 3 17 2.1019758 120.4343423 + 34 BEND 4 2 16 2.1184693 121.3793492 + 35 BEND 4 2 7 2.0986811 120.2455672 + 36 BEND 5 12 13 1.9120333 109.5514403 + 37 BEND 5 12 9 2.2275292 127.6280214 + 38 BEND 6 11 8 2.1677722 124.2041955 + 39 BEND 6 7 13 2.1506523 123.2232999 + 40 BEND 6 1 15 2.0502976 117.4733968 + 41 BEND 6 11 10 2.0157414 115.4934767 + 42 BEND 7 13 12 2.1099486 120.8911498 + 43 BEND 7 6 11 2.2060508 126.3974023 + 44 BEND 7 2 16 2.0660349 118.3750820 + 45 BEND 8 11 10 2.0994423 120.2891852 + 46 BEND 9 12 13 2.1434544 122.8108881 + 47 BEND 11 10 14 1.8954171 108.5994021 + 48 BEND 12 5 19 1.9056573 109.1861179 + 49 BEND 12 5 21 1.9260630 110.3552827 + 50 BEND 12 5 20 1.9139602 109.6618438 + 51 BEND 19 5 21 1.8767214 107.5282142 + 52 BEND 19 5 20 1.9225296 110.1528340 + 53 BEND 20 5 21 1.9186002 109.9276960 + 54 TORSION 1 6 7 13 3.1026097 177.7664388 + 55 TORSION 1 3 4 18 -3.1380655 -179.7979111 + 56 TORSION 1 6 7 2 0.0180277 1.0329129 + 57 TORSION 1 3 4 2 0.0094992 0.5442630 + 58 TORSION 1 6 11 10 -3.0263244 -173.3956146 + 59 TORSION 1 6 11 8 0.0922327 5.2845427 + 60 TORSION 2 7 6 11 -3.1116280 -178.2831536 + 61 TORSION 2 4 3 17 -3.1340979 -179.5705795 + 62 TORSION 2 7 13 12 -1.9817541 -113.5461436 + 63 TORSION 3 1 6 7 -0.0165627 -0.9489750 + 64 TORSION 3 4 2 16 3.1333476 179.5275954 + 65 TORSION 3 4 2 7 -0.0079878 -0.4576653 + 66 TORSION 3 1 6 11 3.1143657 178.4400118 + 67 TORSION 4 2 7 13 -3.0946644 -177.3112103 + 68 TORSION 4 3 1 15 3.1358094 179.6686431 + 69 TORSION 4 2 7 6 -0.0060755 -0.3480978 + 70 TORSION 4 3 1 6 0.0030118 0.1725616 + 71 TORSION 5 12 13 7 -3.0293541 -173.5692070 + 72 TORSION 6 11 10 14 -3.1297413 -179.3209659 + 73 TORSION 6 7 13 12 1.2142509 69.5714514 + 74 TORSION 6 7 2 16 3.1357668 179.6662040 + 75 TORSION 6 1 3 17 -3.1365865 -179.7131689 + 76 TORSION 7 6 11 10 0.1035580 5.9334337 + 77 TORSION 7 6 11 8 -3.0610703 -175.3864090 + 78 TORSION 7 2 4 18 3.1395333 179.8820101 + 79 TORSION 7 6 1 15 3.1335256 179.5377929 + 80 TORSION 7 13 12 9 0.1305917 7.4823509 + 81 TORSION 8 11 10 14 0.0339144 1.9431519 + 82 TORSION 9 12 5 19 -2.1023519 -120.4558914 + 83 TORSION 9 12 5 21 2.1216236 121.5600798 + 84 TORSION 9 12 5 20 0.0056082 0.3213283 + 85 TORSION 11 6 1 15 -0.0187312 -1.0732204 + 86 TORSION 11 6 7 13 -0.0270461 -1.5496276 + 87 TORSION 13 12 5 19 1.0587173 60.6600333 + 88 TORSION 13 12 5 21 -1.0004925 -57.3239955 + 89 TORSION 13 12 5 20 -3.1165079 -178.5627470 + 90 TORSION 13 7 2 16 0.0471778 2.7030915 + 91 TORSION 15 1 3 17 -0.0037889 -0.2170874 + 92 TORSION 16 2 4 18 -0.0023166 -0.1327292 + 93 TORSION 17 3 4 18 0.0015227 0.0872464 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855284 * 1.3928694 * 2.4148024 * 5.8593951 + 2 CARB 2.7855284 * 0.0000000 2.4213702 * 1.3965312 * 4.6240266 + 3 CARB 1.3928694 * 2.4213702 * 0.0000000 1.4008090 * 6.4811936 + 4 CARB 2.4148024 * 1.3965312 * 1.4008090 * 0.0000000 5.9572573 + 5 CARB 5.8593951 4.6240266 6.4811936 5.9572573 0.0000000 + 6 CARB 1.4098843 * 2.4404316 * 2.4455185 * 2.8222030 * 4.4949896 + 7 CARB 2.4158704 * 1.3961545 * 2.7981392 * 2.4215236 * 3.7107744 + 8 OXYG 2.8003532 * 4.8454085 4.1931029 5.0432394 5.5662038 + 9 OXYG 4.4086111 3.7089222 5.0369390 4.7463244 2.4461303 * + 10 OXYG 3.6770869 4.3069006 4.8577495 5.1100520 3.4419699 + 11 CARB 2.4463878 * 3.8376793 3.7517459 4.2965680 4.4519879 + 12 CARB 4.5098233 3.4292144 5.1134620 4.6726634 1.4973823 * + 13 OXYG 3.7357728 2.3777363 * 4.2044107 3.6728836 2.3728500 * + 14 HYDR 4.3741111 5.2760577 5.6462202 6.0202092 3.9802142 + 15 HYDR 1.0837692 * 3.8690687 2.1610838 * 3.4054138 6.5824404 + 16 HYDR 3.8688083 1.0835437 * 3.4128501 2.1679994 * 4.5035172 + 17 HYDR 2.1503801 * 3.4069269 1.0845023 * 2.1627517 * 7.5599269 + 18 HYDR 3.4015326 2.1514812 * 2.1630477 * 1.0851496 * 6.7480595 + 19 HYDR 5.9331420 4.9991550 6.6895150 6.2929189 1.0945316 * + 20 HYDR 6.5712885 5.4671387 7.2400012 6.7630390 1.0902199 * + 21 HYDR 6.3288210 4.6363473 6.7569150 6.0262253 1.0948282 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4098843 * 2.4158704 * 2.8003532 * 4.4086111 3.6770869 + 2 CARB 2.4404316 * 1.3961545 * 4.8454085 3.7089222 4.3069006 + 3 CARB 2.4455185 * 2.7981392 * 4.1931029 5.0369390 4.8577495 + 4 CARB 2.8222030 * 2.4215236 * 5.0432394 4.7463244 5.1100520 + 5 CARB 4.4949896 3.7107744 5.5662038 2.4461303 * 3.4419699 + 6 CARB 0.0000000 1.4102333 * 2.4053820 * 3.2738322 2.4190151 * + 7 CARB 1.4102333 * 0.0000000 3.7062622 2.8037128 * 2.9148222 * + 8 OXYG 2.4053820 * 3.7062622 0.0000000 4.4009519 2.2736721 * + 9 OXYG 3.2738322 2.8037128 * 4.4009519 0.0000000 3.0715031 + 10 OXYG 2.4190151 * 2.9148222 * 2.2736721 * 3.0715031 0.0000000 + 11 CARB 1.4790463 * 2.5790870 * 1.2396914 * 3.4230923 1.3806587 * + 12 CARB 3.2077466 2.4496643 * 4.5416394 1.2252298 * 2.7613565 * + 13 OXYG 2.4806121 * 1.4094603 * 4.2978836 2.3124595 * 2.7099815 * + 14 HYDR 3.2503844 3.8864825 2.3235997 * 3.7187197 0.9820871 * + 15 HYDR 2.1382620 * 3.3878308 2.4137186 * 5.0678514 3.9454259 + 16 HYDR 3.4089484 2.1356967 * 5.7977600 3.9440429 4.9491131 + 17 HYDR 3.4236651 3.8826222 4.8200785 6.0286865 5.7988721 + 18 HYDR 3.9073190 3.4018042 6.1033475 5.5933848 6.1743489 + 19 HYDR 4.5285696 3.9373172 5.3029973 3.1327037 3.0447220 + 20 HYDR 5.2256377 4.5511336 6.0554094 2.6128615 * 4.0026713 + 21 HYDR 5.0248635 3.9961974 6.3982241 3.1519961 4.3027485 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463878 * 4.5098233 3.7357728 4.3741111 1.0837692 * + 2 CARB 3.8376793 3.4292144 2.3777363 * 5.2760577 3.8690687 + 3 CARB 3.7517459 5.1134620 4.2044107 5.6462202 2.1610838 * + 4 CARB 4.2965680 4.6726634 3.6728836 6.0202092 3.4054138 + 5 CARB 4.4519879 1.4973823 * 2.3728500 * 3.9802142 6.5824404 + 6 CARB 1.4790463 * 3.2077466 2.4806121 * 3.2503844 2.1382620 * + 7 CARB 2.5790870 * 2.4496643 * 1.4094603 * 3.8864825 3.3878308 + 8 OXYG 1.2396914 * 4.5416394 4.2978836 2.3235997 * 2.4137186 * + 9 OXYG 3.4230923 1.2252298 * 2.3124595 * 3.7187197 5.0678514 + 10 OXYG 1.3806587 * 2.7613565 * 2.7099815 * 0.9820871 * 3.9454259 + 11 CARB 0.0000000 3.3937302 3.0603106 1.9327850 * 2.5784963 * + 12 CARB 3.3937302 0.0000000 1.4066092 * 3.5147479 5.2629439 + 13 OXYG 3.0603106 1.4066092 * 0.0000000 3.6475159 4.6101086 + 14 HYDR 1.9327850 * 3.5147479 3.6475159 0.0000000 4.4396493 + 15 HYDR 2.5784963 * 5.2629439 4.6101086 4.4396493 0.0000000 + 16 HYDR 4.7098444 3.5249243 2.5463515 * 5.9304008 4.9521591 + 17 HYDR 4.5965716 6.1770058 5.2887300 6.5226338 2.4926209 * + 18 HYDR 5.3813897 5.5199345 4.5284170 7.0950212 4.3099325 + 19 HYDR 4.2461639 2.1254137 * 2.6270700 * 3.4494526 6.5654241 + 20 HYDR 5.0446487 2.1282118 * 3.3141686 4.3710630 7.2302534 + 21 HYDR 5.2200610 2.1403937 * 2.6189610 * 4.9243280 7.1585777 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688083 2.1503801 * 3.4015326 5.9331420 6.5712885 + 2 CARB 1.0835437 * 3.4069269 2.1514812 * 4.9991550 5.4671387 + 3 CARB 3.4128501 1.0845023 * 2.1630477 * 6.6895150 7.2400012 + 4 CARB 2.1679994 * 2.1627517 * 1.0851496 * 6.2929189 6.7630390 + 5 CARB 4.5035172 7.5599269 6.7480595 1.0945316 * 1.0902199 * + 6 CARB 3.4089484 3.4236651 3.9073190 4.5285696 5.2256377 + 7 CARB 2.1356967 * 3.8826222 3.4018042 3.9373172 4.5511336 + 8 OXYG 5.7977600 4.8200785 6.1033475 5.3029973 6.0554094 + 9 OXYG 3.9440429 6.0286865 5.5933848 3.1327037 2.6128615 * + 10 OXYG 4.9491131 5.7988721 6.1743489 3.0447220 4.0026713 + 11 CARB 4.7098444 4.5965716 5.3813897 4.2461639 5.0446487 + 12 CARB 3.5249243 6.1770058 5.5199345 2.1254137 * 2.1282118 * + 13 OXYG 2.5463515 * 5.2887300 4.5284170 2.6270700 * 3.3141686 + 14 HYDR 5.9304008 6.5226338 7.0950212 3.4494526 4.3710630 + 15 HYDR 4.9521591 2.4926209 * 4.3099325 6.5654241 7.2302534 + 16 HYDR 0.0000000 4.3167009 2.4982089 * 4.9935137 5.3491271 + 17 HYDR 4.3167009 0.0000000 2.4994760 * 7.7643084 8.3005446 + 18 HYDR 2.4982089 * 2.4994760 * 0.0000000 7.1489787 7.5496580 + 19 HYDR 4.9935137 7.7643084 7.1489787 0.0000000 1.7913151 * + 20 HYDR 5.3491271 8.3005446 7.5496580 1.7913151 * 0.0000000 + 21 HYDR 4.2700469 7.8345819 6.6876784 1.7659161 * 1.7890974 * + + 21 HYDR + + 1 CARB 6.3288210 + 2 CARB 4.6363473 + 3 CARB 6.7569150 + 4 CARB 6.0262253 + 5 CARB 1.0948282 * + 6 CARB 5.0248635 + 7 CARB 3.9961974 + 8 OXYG 6.3982241 + 9 OXYG 3.1519961 + 10 OXYG 4.3027485 + 11 CARB 5.2200610 + 12 CARB 2.1403937 * + 13 OXYG 2.6189610 * + 14 HYDR 4.9243280 + 15 HYDR 7.1585777 + 16 HYDR 4.2700469 + 17 HYDR 7.8345819 + 18 HYDR 6.6876784 + 19 HYDR 1.7659161 * + 20 HYDR 1.7890974 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3697.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.3 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3697.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.4 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448145043 -648.1448145043 0.004249051 0.001214908 0.000000000 1.000000000 25808822 595187 + 2 1 0 -648.1448504874 -0.0000359831 0.002083416 0.000757665 0.000000000 1.000000000 23835471 728452 + 3 2 0 -648.1448455638 0.0000049236 0.001202711 0.001283537 0.000000000 1.000000000 22503629 768568 + 4 3 0 -648.1448546743 -0.0000091105 0.000304598 0.000140455 0.000000000 1.000000000 21934198 784258 + 5 4 0 -648.1448549339 -0.0000002596 0.000050671 0.000031150 0.000000000 1.000000000 19955313 834411 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464782567 -0.0016233227 0.004291989 0.001228602 25808792 595207 + 7 6 0 -648.1465076428 -0.0000293861 0.002030539 0.000755373 23808256 729456 + 8 7 0 -648.1465035721 0.0000040707 0.001167775 0.001219120 22448346 769895 + 9 8 0 -648.1465117550 -0.0000081829 0.000298766 0.000139667 21838535 786640 + 10 9 0 -648.1465120220 -0.0000002670 0.000050690 0.000030622 20025530 832902 + 11 10 0 -648.1465120351 -0.0000000131 0.000031790 0.000023013 18695594 862777 + 12 11 0 -648.1465120386 -0.0000000035 0.000010280 0.000010725 17334297 894121 + 13 12 0 -648.1465120391 -0.0000000006 0.000003201 0.000003170 15803531 926347 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465120391 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221725061 + TOTAL ELECTRON NUMBER = 94.0001777214 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.03 TOTAL CPU TIME = 3797.7 ( 63.3 MIN) + TOTAL WALL CLOCK TIME= 3800.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3797.9 ( 63.3 MIN) + TOTAL WALL CLOCK TIME= 3800.6 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.08 TOTAL CPU TIME = 3828.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3830.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.95 TOTAL CPU TIME = 3830.9 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 28 ENERGY= -648.1465120 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002034 0.0000263 0.0002903 + 2 CARBON 6.0 -0.0002022 -0.0001426 -0.0000427 + 3 CARBON 6.0 0.0000142 0.0002219 -0.0001977 + 4 CARBON 6.0 0.0002292 -0.0001282 0.0001123 + 5 CARBON 6.0 0.0000046 0.0000931 0.0000103 + 6 CARBON 6.0 0.0001068 -0.0001591 0.0000006 + 7 CARBON 6.0 -0.0000314 0.0002469 -0.0001323 + 8 OXYGEN 8.0 -0.0000122 0.0000221 -0.0000043 + 9 OXYGEN 8.0 -0.0000152 0.0001359 0.0000249 + 10 OXYGEN 8.0 0.0000672 -0.0000128 -0.0000064 + 11 CARBON 6.0 -0.0000418 -0.0000313 -0.0000458 + 12 CARBON 6.0 0.0000812 -0.0002121 -0.0000955 + 13 OXYGEN 8.0 -0.0000084 -0.0000889 0.0001101 + 14 HYDROGEN 1.0 -0.0000063 0.0000396 0.0000335 + 15 HYDROGEN 1.0 0.0000429 -0.0000159 -0.0000739 + 16 HYDROGEN 1.0 0.0000458 0.0000453 0.0000391 + 17 HYDROGEN 1.0 -0.0000038 -0.0000902 0.0000224 + 18 HYDROGEN 1.0 -0.0000710 0.0000329 -0.0000433 + 19 HYDROGEN 1.0 0.0000134 0.0000337 -0.0000546 + 20 HYDROGEN 1.0 0.0000102 -0.0000435 0.0000114 + 21 HYDROGEN 1.0 -0.0000197 0.0000268 0.0000415 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7033620 -0.0000094 + 2 SYM.CRD. 1.0761649 -0.0000104 + 3 SYM.CRD. 0.1336373 -0.0000898 + 4 SYM.CRD. -0.8764850 -0.0000798 + 5 SYM.CRD. 1.4584560 -0.0000124 + 6 SYM.CRD. -2.9213712 0.0000403 + 7 SYM.CRD. 0.8465996 -0.0000215 + 8 SYM.CRD. 0.2402238 -0.0000024 + 9 SYM.CRD. 1.5164413 -0.0000062 + 10 SYM.CRD. 0.8202393 -0.0000370 + 11 SYM.CRD. 0.2648887 -0.0000516 + 12 SYM.CRD. -0.8974458 0.0000408 + 13 SYM.CRD. -3.0879333 -0.0000022 + 14 SYM.CRD. 0.2019658 0.0000017 + 15 SYM.CRD. 1.3288535 0.0000365 + 16 SYM.CRD. 1.6454089 -0.0000950 + 17 SYM.CRD. 0.5096161 0.0000117 + 18 SYM.CRD. -0.6888870 0.0000445 + 19 SYM.CRD. 0.1414233 -0.0000087 + 20 SYM.CRD. -1.6019929 -0.0000155 + 21 SYM.CRD. -1.1466261 -0.0000228 + 22 SYM.CRD. -1.3183117 0.0000552 + 23 SYM.CRD. -1.3499917 -0.0000045 + 24 SYM.CRD. 0.9434910 0.0000132 + 25 SYM.CRD. -0.0851029 -0.0000088 + 26 SYM.CRD. -0.3140953 0.0000088 + 27 SYM.CRD. 2.6126765 -0.0000165 + 28 SYM.CRD. 0.2384989 -0.0000705 + 29 SYM.CRD. -0.7829791 0.0000242 + 30 SYM.CRD. -2.1539182 0.0000559 + 31 SYM.CRD. -0.6110640 0.0000384 + 32 SYM.CRD. -0.6463392 -0.0000702 + 33 SYM.CRD. 0.4946405 -0.0000369 + 34 SYM.CRD. -0.0063933 -0.0000821 + 35 SYM.CRD. -0.6125049 -0.0000012 + 36 SYM.CRD. 0.5601715 -0.0000397 + 37 SYM.CRD. -0.0548565 -0.0000219 + 38 SYM.CRD. 0.2180918 -0.0000374 + 39 SYM.CRD. 0.0082845 0.0000376 + 40 SYM.CRD. 0.1401902 0.0000267 + 41 SYM.CRD. 0.0613137 -0.0001709 + 42 SYM.CRD. -0.4381639 0.0000164 + 43 SYM.CRD. 0.1927402 -0.0002165 + 44 SYM.CRD. -0.0044686 -0.0000541 + 45 SYM.CRD. 0.1725695 0.0001256 + 46 SYM.CRD. 0.1208939 -0.0000865 + 47 SYM.CRD. 0.0439422 0.0000409 + 48 SYM.CRD. 1.0104300 0.0001291 + 49 SYM.CRD. -0.1202177 -0.0000256 + 50 SYM.CRD. -0.3546858 -0.0000017 + 51 SYM.CRD. -0.6293419 0.0000406 + 52 SYM.CRD. 0.4261557 0.0000569 + 53 SYM.CRD. 0.5100265 0.0000244 + 54 SYM.CRD. -0.2217045 -0.0000578 + 55 SYM.CRD. 0.5537811 0.0000755 + 56 SYM.CRD. 0.3534551 0.0000318 + 57 SYM.CRD. 0.2731817 0.0000498 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002921 RMS GRADIENT = 0.0001005 + + NSERCH: 28 E= -648.1465120391 GRAD. MAX= 0.0002921 R.M.S.= 0.0001005 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000015204 + PREDICTED ENERGY CHANGE WAS -0.0000010834 RATIO= 1.403 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006070 + RADIUS OF STEP TAKEN= 0.00607 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000435 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890198075 -0.1907152396 0.3222079943 + CARBON 6.0 0.8067207713 2.0778825925 -0.6619161912 + CARBON 6.0 2.8382280321 0.9379334209 -0.0011596551 + CARBON 6.0 2.1938876626 2.0767830955 -0.5015861274 + CARBON 6.0 -3.6424459373 0.9547324484 -0.0851524616 + CARBON 6.0 0.6891895894 -0.2186075542 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969083 -0.3339745365 + OXYGEN 8.0 0.6073111152 -2.4645417556 1.0127159894 + OXYGEN 8.0 -1.9197757564 1.0812230903 1.6469772335 + OXYGEN 8.0 -1.3195913347 -1.5655212630 0.2074130298 + CARBON 6.0 0.0265280814 -1.4934945352 0.5061264792 + CARBON 6.0 -2.2531968260 1.0202687662 0.4695839345 + OXYGEN 8.0 -1.3243054862 1.0258045815 -0.5868741049 + HYDROGEN 1.0 -1.6566923849 -2.4433652372 0.4908201623 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186759 + HYDROGEN 1.0 0.2827642142 2.9478146969 -1.0397597845 + HYDROGEN 1.0 3.9143544414 0.9303843409 0.1331693258 + HYDROGEN 1.0 2.7656621557 2.9619425156 -0.7606627577 + HYDROGEN 1.0 -3.7550546373 0.0326546059 -0.6640344678 + HYDROGEN 1.0 -4.3648348561 0.9759497823 0.7311284014 + HYDROGEN 1.0 -3.8218066647 1.7946355038 -0.7641238557 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480311 1.0837715 + 2 STRETCH 1 6 2.6645511 1.4100198 + 3 STRETCH 1 3 2.6318988 1.3927410 + 4 STRETCH 2 7 2.6386240 1.3962998 + 5 STRETCH 2 4 2.6388174 1.3964021 + 6 STRETCH 2 16 2.0476104 1.0835489 + 7 STRETCH 3 4 2.6473569 1.4009210 + 8 STRETCH 3 17 2.0494157 1.0845042 + 9 STRETCH 4 18 2.0506392 1.0851516 + 10 STRETCH 5 20 2.0602437 1.0902341 + 11 STRETCH 5 12 2.8295708 1.4973445 + 12 STRETCH 5 21 2.0688915 1.0948103 + 13 STRETCH 5 19 2.0683762 1.0945376 + 14 STRETCH 6 11 2.7949589 1.4790287 + 15 STRETCH 6 7 2.6647678 1.4101345 + 16 STRETCH 7 13 2.6634565 1.4094406 + 17 STRETCH 8 11 2.3427074 1.2397075 + 18 STRETCH 9 12 2.3153115 1.2252102 + 19 STRETCH 10 14 1.8559445 0.9821236 + 20 STRETCH 10 11 2.6092285 1.3807444 + 21 STRETCH 12 13 2.6583907 1.4067599 + 22 BEND 1 3 17 2.0936829 119.9591919 + 23 BEND 1 3 4 2.0878252 119.6235722 + 24 BEND 1 6 11 2.0194772 115.7075193 + 25 BEND 1 6 7 2.0575997 117.8917790 + 26 BEND 2 7 13 2.0223688 115.8731946 + 27 BEND 2 4 3 2.0927247 119.9042906 + 28 BEND 2 7 6 2.1086594 120.8172865 + 29 BEND 2 4 18 2.0890552 119.6940436 + 30 BEND 3 1 6 2.1206936 121.5067906 + 31 BEND 3 1 15 2.1126602 121.0465130 + 32 BEND 3 4 18 2.1013890 120.4007206 + 33 BEND 4 3 17 2.1016750 120.4171082 + 34 BEND 4 2 16 2.1188509 121.4012136 + 35 BEND 4 2 7 2.0987057 120.2469781 + 36 BEND 5 12 13 1.9119598 109.5472260 + 37 BEND 5 12 9 2.2277239 127.6391763 + 38 BEND 6 11 8 2.1678408 124.2081278 + 39 BEND 6 7 13 2.1508477 123.2344940 + 40 BEND 6 1 15 2.0498075 117.4453196 + 41 BEND 6 11 10 2.0157916 115.4963501 + 42 BEND 7 13 12 2.1100500 120.8969570 + 43 BEND 7 6 11 2.2060554 126.3976666 + 44 BEND 7 2 16 2.0656287 118.3518045 + 45 BEND 8 11 10 2.0993452 120.2836213 + 46 BEND 9 12 13 2.1433621 122.8056031 + 47 BEND 11 10 14 1.8952879 108.5919976 + 48 BEND 12 5 19 1.9052655 109.1636705 + 49 BEND 12 5 21 1.9264307 110.3763494 + 50 BEND 12 5 20 1.9140236 109.6654739 + 51 BEND 19 5 21 1.8769947 107.5438731 + 52 BEND 19 5 20 1.9221940 110.1336039 + 53 BEND 20 5 21 1.9186210 109.9288867 + 54 TORSION 1 6 7 13 3.1022255 177.7444299 + 55 TORSION 1 3 4 18 -3.1381025 -179.8000296 + 56 TORSION 1 6 7 2 0.0179055 1.0259119 + 57 TORSION 1 3 4 2 0.0096813 0.5546972 + 58 TORSION 1 6 11 10 -3.0254719 -173.3467722 + 59 TORSION 1 6 11 8 0.0941990 5.3972074 + 60 TORSION 2 7 6 11 -3.1121034 -178.3103930 + 61 TORSION 2 4 3 17 -3.1341813 -179.5753613 + 62 TORSION 2 7 13 12 -1.9820892 -113.5653459 + 63 TORSION 3 1 6 7 -0.0159989 -0.9166666 + 64 TORSION 3 4 2 16 3.1334587 179.5339574 + 65 TORSION 3 4 2 7 -0.0077364 -0.4432625 + 66 TORSION 3 1 6 11 3.1152457 178.4904302 + 67 TORSION 4 2 7 13 -3.0947097 -177.3138041 + 68 TORSION 4 3 1 15 3.1363630 179.7003655 + 69 TORSION 4 2 7 6 -0.0063547 -0.3641003 + 70 TORSION 4 3 1 6 0.0024119 0.1381936 + 71 TORSION 5 12 13 7 -3.0269722 -173.4327289 + 72 TORSION 6 11 10 14 -3.1291067 -179.2846104 + 73 TORSION 6 7 13 12 1.2141664 69.5666123 + 74 TORSION 6 7 2 16 3.1356235 179.6579936 + 75 TORSION 6 1 3 17 -3.1369213 -179.7323512 + 76 TORSION 7 6 11 10 0.1047580 6.0021935 + 77 TORSION 7 6 11 8 -3.0587563 -175.2538269 + 78 TORSION 7 2 4 18 3.1400034 179.9089424 + 79 TORSION 7 6 1 15 3.1329710 179.5060142 + 80 TORSION 7 13 12 9 0.1313233 7.5242718 + 81 TORSION 8 11 10 14 0.0334799 1.9182562 + 82 TORSION 9 12 5 19 -2.1000959 -120.3266324 + 83 TORSION 9 12 5 21 2.1235661 121.6713751 + 84 TORSION 9 12 5 20 0.0072471 0.4152270 + 85 TORSION 11 6 1 15 -0.0189698 -1.0868890 + 86 TORSION 11 6 7 13 -0.0277835 -1.5918750 + 87 TORSION 13 12 5 19 1.0592256 60.6891588 + 88 TORSION 13 12 5 21 -1.0002977 -57.3128337 + 89 TORSION 13 12 5 20 -3.1166167 -178.5689818 + 90 TORSION 13 7 2 16 0.0472686 2.7082898 + 91 TORSION 15 1 3 17 -0.0029702 -0.1701793 + 92 TORSION 16 2 4 18 -0.0019868 -0.1138377 + 93 TORSION 17 3 4 18 0.0012202 0.0699119 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855569 * 1.3927410 * 2.4147842 * 5.8589839 + 2 CARB 2.7855569 * 0.0000000 2.4213849 * 1.3964021 * 4.6248467 + 3 CARB 1.3927410 * 2.4213849 * 0.0000000 1.4009210 * 6.4812400 + 4 CARB 2.4147842 * 1.3964021 * 1.4009210 * 0.0000000 5.9577852 + 5 CARB 5.8589839 4.6248467 6.4812400 5.9577852 0.0000000 + 6 CARB 1.4100198 * 2.4403990 * 2.4454933 * 2.8221364 * 4.4941760 + 7 CARB 2.4159712 * 1.3962998 * 2.7982186 * 2.4215547 * 3.7106918 + 8 OXYG 2.8004551 * 4.8453871 4.1930623 5.0432100 5.5639182 + 9 OXYG 4.4094538 3.7091916 5.0374088 4.7465452 2.4461941 * + 10 OXYG 3.6772135 4.3071253 4.8578030 5.1101463 3.4399022 + 11 CARB 2.4464121 * 3.8376762 3.7516447 4.2964886 4.4502580 + 12 CARB 4.5103267 3.4295678 5.1138034 4.6728957 1.4973445 * + 13 OXYG 3.7359256 2.3777663 * 4.2044581 3.6728072 2.3728782 * + 14 HYDR 4.3741538 5.2762570 5.6461964 6.0202639 3.9776915 + 15 HYDR 1.0837715 * 3.8690895 2.1612955 * 3.4056193 6.5812385 + 16 HYDR 3.8688352 1.0835489 * 3.4130204 2.1681143 * 4.5045451 + 17 HYDR 2.1504526 * 3.4068021 1.0845042 * 2.1626721 * 7.5599927 + 18 HYDR 3.4014269 2.1514563 * 2.1630357 * 1.0851516 * 6.7490041 + 19 HYDR 5.9309168 4.9992756 6.6880722 6.2924371 1.0945376 * + 20 HYDR 6.5711919 5.4680725 7.2402905 6.7637460 1.0902341 * + 21 HYDR 6.3292657 4.6383124 6.7581148 6.0280272 1.0948103 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100198 * 2.4159712 * 2.8004551 * 4.4094538 3.6772135 + 2 CARB 2.4403990 * 1.3962998 * 4.8453871 3.7091916 4.3071253 + 3 CARB 2.4454933 * 2.7982186 * 4.1930623 5.0374088 4.8578030 + 4 CARB 2.8221364 * 2.4215547 * 5.0432100 4.7465452 5.1101463 + 5 CARB 4.4941760 3.7106918 5.5639182 2.4461941 * 3.4399022 + 6 CARB 0.0000000 1.4101345 * 2.4054232 * 3.2743421 2.4191097 * + 7 CARB 1.4101345 * 0.0000000 3.7061412 2.8039034 * 2.9149160 * + 8 OXYG 2.4054232 * 3.7061412 0.0000000 4.4001027 2.2736983 * + 9 OXYG 3.2743421 2.8039034 * 4.4001027 0.0000000 3.0721039 + 10 OXYG 2.4191097 * 2.9149160 * 2.2736983 * 3.0721039 0.0000000 + 11 CARB 1.4790287 * 2.5789866 * 1.2397075 * 3.4232747 1.3807444 * + 12 CARB 3.2079927 2.4498485 * 4.5410794 1.2252102 * 2.7616413 * + 13 OXYG 2.4806388 * 1.4094406 * 4.2979470 2.3125198 * 2.7103291 * + 14 HYDR 3.2504265 3.8865402 2.3234749 * 3.7186873 0.9821236 * + 15 HYDR 2.1380741 * 3.3876935 2.4133348 * 5.0681927 3.9449912 + 16 HYDR 3.4087557 2.1355776 * 5.7975503 3.9438436 4.9490590 + 17 HYDR 3.4237934 3.8827049 4.8203383 6.0292157 5.7990728 + 18 HYDR 3.9072564 3.4019116 6.1032846 5.5934930 6.1744955 + 19 HYDR 4.5261212 3.9362807 5.2988411 3.1318556 3.0405704 + 20 HYDR 5.2251020 4.5512119 6.0529752 2.6130778 * 4.0008575 + 21 HYDR 5.0246993 3.9968846 6.3964705 3.1527904 4.3006533 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464121 * 4.5103267 3.7359256 4.3741538 1.0837715 * + 2 CARB 3.8376762 3.4295678 2.3777663 * 5.2762570 3.8690895 + 3 CARB 3.7516447 5.1138034 4.2044581 5.6461964 2.1612955 * + 4 CARB 4.2964886 4.6728957 3.6728072 6.0202639 3.4056193 + 5 CARB 4.4502580 1.4973445 * 2.3728782 * 3.9776915 6.5812385 + 6 CARB 1.4790287 * 3.2079927 2.4806388 * 3.2504265 2.1380741 * + 7 CARB 2.5789866 * 2.4498485 * 1.4094406 * 3.8865402 3.3876935 + 8 OXYG 1.2397075 * 4.5410794 4.2979470 2.3234749 * 2.4133348 * + 9 OXYG 3.4232747 1.2252102 * 2.3125198 * 3.7186873 5.0681927 + 10 OXYG 1.3807444 * 2.7616413 * 2.7103291 * 0.9821236 * 3.9449912 + 11 CARB 0.0000000 3.3937423 3.0604362 1.9328010 * 2.5780034 * + 12 CARB 3.3937423 0.0000000 1.4067599 * 3.5146876 5.2629675 + 13 OXYG 3.0604362 1.4067599 * 0.0000000 3.6478823 4.6099740 + 14 HYDR 1.9328010 * 3.5146876 3.6478823 0.0000000 4.4390768 + 15 HYDR 2.5780034 * 5.2629675 4.6099740 4.4390768 0.0000000 + 16 HYDR 4.7096336 3.5248617 2.5459578 * 5.9303447 4.9521711 + 17 HYDR 4.5966814 6.1773734 5.2887735 6.5227803 2.4932876 * + 18 HYDR 5.3813130 5.5201947 4.5284289 7.0951238 4.3101064 + 19 HYDR 4.2424964 2.1250998 * 2.6269454 * 3.4449220 6.5621625 + 20 HYDR 5.0430992 2.1282351 * 3.3142774 4.3684664 7.2293035 + 21 HYDR 5.2187178 2.1406110 * 2.6191660 * 4.9217126 7.1582363 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688352 2.1504526 * 3.4014269 5.9309168 6.5711919 + 2 CARB 1.0835489 * 3.4068021 2.1514563 * 4.9992756 5.4680725 + 3 CARB 3.4130204 1.0845042 * 2.1630357 * 6.6880722 7.2402905 + 4 CARB 2.1681143 * 2.1626721 * 1.0851516 * 6.2924371 6.7637460 + 5 CARB 4.5045451 7.5599927 6.7490041 1.0945376 * 1.0902341 * + 6 CARB 3.4087557 3.4237934 3.9072564 4.5261212 5.2251020 + 7 CARB 2.1355776 * 3.8827049 3.4019116 3.9362807 4.5512119 + 8 OXYG 5.7975503 4.8203383 6.1032846 5.2988411 6.0529752 + 9 OXYG 3.9438436 6.0292157 5.5934930 3.1318556 2.6130778 * + 10 OXYG 4.9490590 5.7990728 6.1744955 3.0405704 4.0008575 + 11 CARB 4.7096336 4.5966814 5.3813130 4.2424964 5.0430992 + 12 CARB 3.5248617 6.1773734 5.5201947 2.1250998 * 2.1282351 * + 13 OXYG 2.5459578 * 5.2887735 4.5284289 2.6269454 * 3.3142774 + 14 HYDR 5.9303447 6.5227803 7.0951238 3.4449220 4.3684664 + 15 HYDR 4.9521711 2.4932876 * 4.3101064 6.5621625 7.2293035 + 16 HYDR 0.0000000 4.3167390 2.4985750 * 4.9943277 5.3501844 + 17 HYDR 4.3167390 0.0000000 2.4991315 * 7.7628144 8.3008799 + 18 HYDR 2.4985750 * 2.4991315 * 0.0000000 7.1491127 7.5507348 + 19 HYDR 4.9943277 7.7628144 7.1491127 0.0000000 1.7911218 * + 20 HYDR 5.3501844 8.3008799 7.5507348 1.7911218 * 0.0000000 + 21 HYDR 4.2723880 7.8358314 6.6900944 1.7660834 * 1.7891074 * + + 21 HYDR + + 1 CARB 6.3292657 + 2 CARB 4.6383124 + 3 CARB 6.7581148 + 4 CARB 6.0280272 + 5 CARB 1.0948103 * + 6 CARB 5.0246993 + 7 CARB 3.9968846 + 8 OXYG 6.3964705 + 9 OXYG 3.1527904 + 10 OXYG 4.3006533 + 11 CARB 5.2187178 + 12 CARB 2.1406110 * + 13 OXYG 2.6191660 * + 14 HYDR 4.9217126 + 15 HYDR 7.1582363 + 16 HYDR 4.2723880 + 17 HYDR 7.8358314 + 18 HYDR 6.6900944 + 19 HYDR 1.7660834 * + 20 HYDR 1.7891074 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3831.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3831.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448160120 -648.1448160120 0.004196508 0.001237723 0.000000000 1.000000000 25810192 595157 + 2 1 0 -648.1448488451 -0.0000328331 0.002121351 0.000799341 0.000000000 1.000000000 23827471 728607 + 3 2 0 -648.1448442598 0.0000045853 0.001221997 0.001289094 0.000000000 1.000000000 22502930 768486 + 4 3 0 -648.1448533570 -0.0000090972 0.000305728 0.000140653 0.000000000 1.000000000 21920891 784607 + 5 4 0 -648.1448536307 -0.0000002736 0.000050850 0.000029903 0.000000000 1.000000000 19989637 833602 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464792443 -0.0016256136 0.004306126 0.001228160 25810130 595173 + 7 6 0 -648.1465086480 -0.0000294037 0.002029766 0.000751714 23808752 729447 + 8 7 0 -648.1465045773 0.0000040707 0.001164729 0.001215066 22447700 769880 + 9 8 0 -648.1465127403 -0.0000081630 0.000299031 0.000139834 21839083 786618 + 10 9 0 -648.1465130068 -0.0000002665 0.000050551 0.000030763 20025461 832877 + 11 10 0 -648.1465130200 -0.0000000132 0.000031775 0.000022988 18697100 862723 + 12 11 0 -648.1465130235 -0.0000000035 0.000010288 0.000010748 17334094 894092 + 13 12 0 -648.1465130240 -0.0000000006 0.000003199 0.000003175 15802062 926344 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.0 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465130240 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220636746 + TOTAL ELECTRON NUMBER = 94.0001762246 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.68 TOTAL CPU TIME = 3930.7 ( 65.5 MIN) + TOTAL WALL CLOCK TIME= 3933.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3930.9 ( 65.5 MIN) + TOTAL WALL CLOCK TIME= 3933.6 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.07 TOTAL CPU TIME = 3960.9 ( 66.0 MIN) + TOTAL WALL CLOCK TIME= 3963.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 29 ENERGY= -648.1465130 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000451 0.0000624 0.0001874 + 2 CARBON 6.0 -0.0000604 -0.0000754 -0.0000677 + 3 CARBON 6.0 -0.0000156 0.0001376 -0.0001183 + 4 CARBON 6.0 0.0001476 -0.0001015 0.0000789 + 5 CARBON 6.0 0.0000422 0.0000688 -0.0000227 + 6 CARBON 6.0 0.0000488 -0.0001012 0.0000252 + 7 CARBON 6.0 -0.0000832 0.0001308 -0.0000618 + 8 OXYGEN 8.0 -0.0000198 0.0000185 0.0000673 + 9 OXYGEN 8.0 -0.0000030 0.0000783 0.0000203 + 10 OXYGEN 8.0 0.0000240 0.0000125 0.0000082 + 11 CARBON 6.0 0.0000216 -0.0000468 -0.0001786 + 12 CARBON 6.0 0.0000091 -0.0000474 -0.0000446 + 13 OXYGEN 8.0 0.0000345 -0.0000958 0.0000641 + 14 HYDROGEN 1.0 -0.0000139 0.0000133 0.0000443 + 15 HYDROGEN 1.0 -0.0000114 -0.0000316 -0.0000435 + 16 HYDROGEN 1.0 0.0000109 0.0000260 0.0000371 + 17 HYDROGEN 1.0 -0.0000008 -0.0000648 0.0000075 + 18 HYDROGEN 1.0 -0.0000614 0.0000319 -0.0000295 + 19 HYDROGEN 1.0 0.0000054 0.0000182 -0.0000313 + 20 HYDROGEN 1.0 0.0000000 -0.0000684 0.0000052 + 21 HYDROGEN 1.0 -0.0000295 0.0000345 0.0000526 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7028094 -0.0000067 + 2 SYM.CRD. 1.0763428 0.0000103 + 3 SYM.CRD. 0.1342860 -0.0000520 + 4 SYM.CRD. -0.8762118 -0.0000846 + 5 SYM.CRD. 1.4581638 -0.0000175 + 6 SYM.CRD. -2.9216259 0.0000048 + 7 SYM.CRD. 0.8464286 -0.0000229 + 8 SYM.CRD. 0.2396766 -0.0000522 + 9 SYM.CRD. 1.5163288 -0.0000091 + 10 SYM.CRD. 0.8202989 -0.0000255 + 11 SYM.CRD. 0.2650735 -0.0000096 + 12 SYM.CRD. -0.8973261 0.0000044 + 13 SYM.CRD. -3.0879532 -0.0000439 + 14 SYM.CRD. 0.2019059 -0.0000202 + 15 SYM.CRD. 1.3286350 0.0000158 + 16 SYM.CRD. 1.6457174 -0.0000649 + 17 SYM.CRD. 0.5107473 0.0000278 + 18 SYM.CRD. -0.6898285 0.0000137 + 19 SYM.CRD. 0.1410859 -0.0000429 + 20 SYM.CRD. -1.6022635 -0.0000142 + 21 SYM.CRD. -1.1466149 -0.0000129 + 22 SYM.CRD. -1.3181061 0.0000666 + 23 SYM.CRD. -1.3501692 -0.0000160 + 24 SYM.CRD. 0.9432405 0.0000026 + 25 SYM.CRD. -0.0849828 0.0000082 + 26 SYM.CRD. -0.3142853 -0.0000110 + 27 SYM.CRD. 2.6122157 -0.0000308 + 28 SYM.CRD. 0.2391064 -0.0000689 + 29 SYM.CRD. -0.7826126 -0.0000358 + 30 SYM.CRD. -2.1534831 0.0000620 + 31 SYM.CRD. -0.6116452 0.0000492 + 32 SYM.CRD. -0.6457147 -0.0000521 + 33 SYM.CRD. 0.4949509 -0.0000243 + 34 SYM.CRD. -0.0060931 -0.0000725 + 35 SYM.CRD. -0.6116398 0.0000091 + 36 SYM.CRD. 0.5609102 -0.0000018 + 37 SYM.CRD. -0.0545285 -0.0000111 + 38 SYM.CRD. 0.2182103 -0.0000326 + 39 SYM.CRD. 0.0084625 0.0000091 + 40 SYM.CRD. 0.1399811 0.0000009 + 41 SYM.CRD. 0.0617465 -0.0001009 + 42 SYM.CRD. -0.4377818 0.0000404 + 43 SYM.CRD. 0.1934043 -0.0000805 + 44 SYM.CRD. -0.0044630 -0.0000146 + 45 SYM.CRD. 0.1721979 0.0000388 + 46 SYM.CRD. 0.1207961 -0.0000970 + 47 SYM.CRD. 0.0438692 0.0000306 + 48 SYM.CRD. 1.0097800 0.0001028 + 49 SYM.CRD. -0.1203787 -0.0000268 + 50 SYM.CRD. -0.3545900 0.0000193 + 51 SYM.CRD. -0.6292028 0.0000753 + 52 SYM.CRD. 0.4258422 0.0000432 + 53 SYM.CRD. 0.5097789 -0.0000199 + 54 SYM.CRD. -0.2210782 -0.0000081 + 55 SYM.CRD. 0.5528437 0.0000317 + 56 SYM.CRD. 0.3531979 0.0000387 + 57 SYM.CRD. 0.2729725 0.0000263 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001894 RMS GRADIENT = 0.0000653 + + NSERCH: 29 E= -648.1465130240 GRAD. MAX= 0.0001894 R.M.S.= 0.0000653 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000009849 + PREDICTED ENERGY CHANGE WAS -0.0000007174 RATIO= 1.373 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004656 + RADIUS OF STEP TAKEN= 0.00466 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000203 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891603179 -0.1911188268 0.3214233057 + CARBON 6.0 0.8070317517 2.0781898229 -0.6615944054 + CARBON 6.0 2.8383678428 0.9375132133 -0.0014484492 + CARBON 6.0 2.1940733197 2.0767804749 -0.5014238400 + CARBON 6.0 -3.6423396511 0.9532207264 -0.0851444868 + CARBON 6.0 0.6891445434 -0.2185236947 0.1550010033 + CARBON 6.0 0.0600091560 0.9448163595 -0.3337909437 + OXYGEN 8.0 0.6068177389 -2.4640474171 1.0134966445 + OXYGEN 8.0 -1.9198211143 1.0813937404 1.6471168323 + OXYGEN 8.0 -1.3197503961 -1.5654379760 0.2067977755 + CARBON 6.0 0.0262991771 -1.4932396937 0.5061291473 + CARBON 6.0 -2.2532412066 1.0204357325 0.4697548896 + OXYGEN 8.0 -1.3241989174 1.0264485676 -0.5867434612 + HYDROGEN 1.0 -1.6568756453 -2.4431671256 0.4905166720 + HYDROGEN 1.0 2.5639767926 -1.0863718079 0.7056392076 + HYDROGEN 1.0 0.2828486027 2.9481074146 -1.0391542758 + HYDROGEN 1.0 3.9145416087 0.9302577585 0.1325214476 + HYDROGEN 1.0 2.7663875867 2.9617504177 -0.7599550940 + HYDROGEN 1.0 -3.7538536327 0.0303650810 -0.6630027862 + HYDROGEN 1.0 -4.3649559383 0.9745260427 0.7309362748 + HYDROGEN 1.0 -3.8223606695 1.7922146893 -0.7650514847 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480223 1.0837668 + 2 STRETCH 1 6 2.6647760 1.4101389 + 3 STRETCH 1 3 2.6316552 1.3926121 + 4 STRETCH 2 7 2.6388812 1.3964359 + 5 STRETCH 2 4 2.6385481 1.3962596 + 6 STRETCH 2 16 2.0476086 1.0835479 + 7 STRETCH 3 4 2.6476543 1.4010784 + 8 STRETCH 3 17 2.0494168 1.0845047 + 9 STRETCH 4 18 2.0506390 1.0851515 + 10 STRETCH 5 20 2.0602486 1.0902367 + 11 STRETCH 5 12 2.8295614 1.4973395 + 12 STRETCH 5 21 2.0688763 1.0948022 + 13 STRETCH 5 19 2.0683810 1.0945401 + 14 STRETCH 6 11 2.7949781 1.4790388 + 15 STRETCH 6 7 2.6645063 1.4099961 + 16 STRETCH 7 13 2.6635624 1.4094966 + 17 STRETCH 8 11 2.3427201 1.2397142 + 18 STRETCH 9 12 2.3152544 1.2251800 + 19 STRETCH 10 14 1.8559364 0.9821193 + 20 STRETCH 10 11 2.6093697 1.3808191 + 21 STRETCH 12 13 2.6586400 1.4068918 + 22 BEND 1 3 17 2.0941554 119.9862657 + 23 BEND 1 3 4 2.0878690 119.6260821 + 24 BEND 1 6 11 2.0193623 115.7009367 + 25 BEND 1 6 7 2.0576771 117.8962135 + 26 BEND 2 7 13 2.0221881 115.8628437 + 27 BEND 2 4 3 2.0927524 119.9058801 + 28 BEND 2 7 6 2.1086838 120.8186840 + 29 BEND 2 4 18 2.0895174 119.7205302 + 30 BEND 3 1 6 2.1205923 121.5009912 + 31 BEND 3 1 15 2.1129292 121.0619252 + 32 BEND 3 4 18 2.1008982 120.3725994 + 33 BEND 4 3 17 2.1011583 120.3875044 + 34 BEND 4 2 16 2.1192332 121.4231172 + 35 BEND 4 2 7 2.0986383 120.2431157 + 36 BEND 5 12 13 1.9118856 109.5429775 + 37 BEND 5 12 9 2.2279007 127.6493064 + 38 BEND 6 11 8 2.1678527 124.2088126 + 39 BEND 6 7 13 2.1509931 123.2428245 + 40 BEND 6 1 15 2.0496451 117.4360129 + 41 BEND 6 11 10 2.0158146 115.4976687 + 42 BEND 7 13 12 2.1100420 120.8964990 + 43 BEND 7 6 11 2.2060952 126.3999470 + 44 BEND 7 2 16 2.0653138 118.3337636 + 45 BEND 8 11 10 2.0993105 120.2816325 + 46 BEND 9 12 13 2.1432733 122.8005129 + 47 BEND 11 10 14 1.8951801 108.5858196 + 48 BEND 12 5 19 1.9050002 109.1484736 + 49 BEND 12 5 21 1.9265461 110.3829590 + 50 BEND 12 5 20 1.9141173 109.6708406 + 51 BEND 19 5 21 1.8770763 107.5485510 + 52 BEND 19 5 20 1.9221137 110.1290003 + 53 BEND 20 5 21 1.9186720 109.9318094 + 54 TORSION 1 6 7 13 3.1017580 177.7176440 + 55 TORSION 1 3 4 18 -3.1381259 -179.8013718 + 56 TORSION 1 6 7 2 0.0176810 1.0130443 + 57 TORSION 1 3 4 2 0.0098023 0.5616287 + 58 TORSION 1 6 11 10 -3.0244687 -173.2892896 + 59 TORSION 1 6 11 8 0.0952154 5.4554405 + 60 TORSION 2 7 6 11 -3.1125825 -178.3378410 + 61 TORSION 2 4 3 17 -3.1342318 -179.5782517 + 62 TORSION 2 7 13 12 -1.9825235 -113.5902290 + 63 TORSION 3 1 6 7 -0.0155009 -0.8881346 + 64 TORSION 3 4 2 16 3.1336180 179.5430871 + 65 TORSION 3 4 2 7 -0.0075912 -0.4349417 + 66 TORSION 3 1 6 11 3.1159719 178.5320364 + 67 TORSION 4 2 7 13 -3.0945832 -177.3065558 + 68 TORSION 4 3 1 15 3.1368143 179.7262178 + 69 TORSION 4 2 7 6 -0.0064442 -0.3692272 + 70 TORSION 4 3 1 6 0.0019609 0.1123500 + 71 TORSION 5 12 13 7 -3.0253502 -173.3397973 + 72 TORSION 6 11 10 14 -3.1291099 -179.2847904 + 73 TORSION 6 7 13 12 1.2139584 69.5546904 + 74 TORSION 6 7 2 16 3.1355202 179.6520736 + 75 TORSION 6 1 3 17 -3.1372003 -179.7483383 + 76 TORSION 7 6 11 10 0.1060120 6.0740396 + 77 TORSION 7 6 11 8 -3.0574893 -175.1812303 + 78 TORSION 7 2 4 18 3.1402955 179.9256769 + 79 TORSION 7 6 1 15 3.1325963 179.4845470 + 80 TORSION 7 13 12 9 0.1320953 7.5685058 + 81 TORSION 8 11 10 14 0.0334636 1.9173232 + 82 TORSION 9 12 5 19 -2.0985323 -120.2370420 + 83 TORSION 9 12 5 21 2.1251226 121.7605559 + 84 TORSION 9 12 5 20 0.0086047 0.4930151 + 85 TORSION 11 6 1 15 -0.0191163 -1.0952820 + 86 TORSION 11 6 7 13 -0.0285054 -1.6332413 + 87 TORSION 13 12 5 19 1.0598904 60.7272461 + 88 TORSION 13 12 5 21 -0.9996401 -57.2751560 + 89 TORSION 13 12 5 20 -3.1161579 -178.5426968 + 90 TORSION 13 7 2 16 0.0473812 2.7147450 + 91 TORSION 15 1 3 17 -0.0023470 -0.1344705 + 92 TORSION 16 2 4 18 -0.0016807 -0.0962943 + 93 TORSION 17 3 4 18 0.0010253 0.0587478 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856667 * 1.3926121 * 2.4148398 * 5.8587458 + 2 CARB 2.7856667 * 0.0000000 2.4214174 * 1.3962596 * 4.6254466 + 3 CARB 1.3926121 * 2.4214174 * 0.0000000 1.4010784 * 6.4812670 + 4 CARB 2.4148398 * 1.3962596 * 1.4010784 * 0.0000000 5.9581366 + 5 CARB 5.8587458 4.6254466 6.4812670 5.9581366 0.0000000 + 6 CARB 1.4101389 * 2.4404136 * 2.4454158 * 2.8220782 * 4.4935966 + 7 CARB 2.4160109 * 1.3964359 * 2.7981747 * 2.4215023 * 3.7106984 + 8 OXYG 2.8004481 * 4.8454035 4.1929159 5.0431619 5.5623801 + 9 OXYG 4.4100662 3.7093768 5.0377407 4.7466988 2.4462681 * + 10 OXYG 3.6773040 4.3073578 4.8577853 5.1102143 3.4385015 + 11 CARB 2.4464323 * 3.8377377 3.7515230 4.2964464 4.4490093 + 12 CARB 4.5106893 3.4298784 5.1140387 4.6730781 1.4973395 * + 13 OXYG 3.7360753 2.3777945 * 4.2044550 3.6726987 2.3729181 * + 14 HYDR 4.3741399 5.2764447 5.6460821 6.0202724 3.9760412 + 15 HYDR 1.0837668 * 3.8691903 2.1613362 * 3.4057836 6.5805502 + 16 HYDR 3.8689372 1.0835479 * 3.4132098 2.1682123 * 4.5051982 + 17 HYDR 2.1506246 * 3.4066091 1.0845047 * 2.1625014 * 7.5600503 + 18 HYDR 3.4012645 2.1516109 * 2.1628800 * 1.0851515 * 6.7499145 + 19 HYDR 5.9294993 4.9995263 6.6871486 6.2921982 1.0945401 * + 20 HYDR 6.5713047 5.4686993 7.2405546 6.7642103 1.0902367 * + 21 HYDR 6.3293064 4.6393706 6.7586174 6.0289265 1.0948022 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101389 * 2.4160109 * 2.8004481 * 4.4100662 3.6773040 + 2 CARB 2.4404136 * 1.3964359 * 4.8454035 3.7093768 4.3073578 + 3 CARB 2.4454158 * 2.7981747 * 4.1929159 5.0377407 4.8577853 + 4 CARB 2.8220782 * 2.4215023 * 5.0431619 4.7466988 5.1102143 + 5 CARB 4.4935966 3.7106984 5.5623801 2.4462681 * 3.4385015 + 6 CARB 0.0000000 1.4099961 * 2.4054458 * 3.2745835 2.4191982 * + 7 CARB 1.4099961 * 0.0000000 3.7060135 2.8039930 * 2.9150213 * + 8 OXYG 2.4054458 * 3.7060135 0.0000000 4.3994922 2.2737473 * + 9 OXYG 3.2745835 2.8039930 * 4.3994922 0.0000000 3.0725107 + 10 OXYG 2.4191982 * 2.9150213 * 2.2737473 * 3.0725107 0.0000000 + 11 CARB 1.4790388 * 2.5788989 * 1.2397142 * 3.4231527 1.3808191 * + 12 CARB 3.2080718 2.4500064 * 4.5406184 1.2251800 * 2.7617557 * + 13 OXYG 2.4806638 * 1.4094966 * 4.2980409 2.3125563 * 2.7106463 * + 14 HYDR 3.2504492 3.8865934 2.3234138 * 3.7187893 0.9821193 * + 15 HYDR 2.1380736 * 3.3876237 2.4131386 * 5.0685334 3.9448300 + 16 HYDR 3.4086120 2.1355023 * 5.7973918 3.9436565 4.9490213 + 17 HYDR 3.4239437 3.8826640 4.8206288 6.0296459 5.7992954 + 18 HYDR 3.9072019 3.4020763 6.1031267 5.5937723 6.1746716 + 19 HYDR 4.5245230 3.9357529 5.2960550 3.1312919 3.0377622 + 20 HYDR 5.2248446 4.5513561 6.0516247 2.6133296 * 3.9999269 + 21 HYDR 5.0242656 3.9971071 6.3950467 3.1533283 4.2989976 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464323 * 4.5106893 3.7360753 4.3741399 1.0837668 * + 2 CARB 3.8377377 3.4298784 2.3777945 * 5.2764447 3.8691903 + 3 CARB 3.7515230 5.1140387 4.2044550 5.6460821 2.1613362 * + 4 CARB 4.2964464 4.6730781 3.6726987 6.0202724 3.4057836 + 5 CARB 4.4490093 1.4973395 * 2.3729181 * 3.9760412 6.5805502 + 6 CARB 1.4790388 * 3.2080718 2.4806638 * 3.2504492 2.1380736 * + 7 CARB 2.5788989 * 2.4500064 * 1.4094966 * 3.8865934 3.3876237 + 8 OXYG 1.2397142 * 4.5406184 4.2980409 2.3234138 * 2.4131386 * + 9 OXYG 3.4231527 1.2251800 * 2.3125563 * 3.7187893 5.0685334 + 10 OXYG 1.3808191 * 2.7617557 * 2.7106463 * 0.9821193 * 3.9448300 + 11 CARB 0.0000000 3.3935515 3.0605628 1.9327916 * 2.5778195 * + 12 CARB 3.3935515 0.0000000 1.4068918 * 3.5146305 5.2630665 + 13 OXYG 3.0605628 1.4068918 * 0.0000000 3.6482045 4.6100079 + 14 HYDR 1.9327916 * 3.5146305 3.6482045 0.0000000 4.4387798 + 15 HYDR 2.5778195 * 5.2630665 4.6100079 4.4387798 0.0000000 + 16 HYDR 4.7094886 3.5248371 2.5455942 * 5.9302837 4.9522594 + 17 HYDR 4.5968850 6.1776535 5.2887614 6.5229477 2.4938493 * + 18 HYDR 5.3812629 5.5206487 4.5286083 7.0952146 4.3100151 + 19 HYDR 4.2400231 2.1249041 * 2.6270173 * 3.4418433 6.5601268 + 20 HYDR 5.0421749 2.1283004 * 3.3143897 4.3671646 7.2289729 + 21 HYDR 5.2174988 2.1406834 * 2.6189700 * 4.9197801 7.1578277 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689372 2.1506246 * 3.4012645 5.9294993 6.5713047 + 2 CARB 1.0835479 * 3.4066091 2.1516109 * 4.9995263 5.4686993 + 3 CARB 3.4132098 1.0845047 * 2.1628800 * 6.6871486 7.2405546 + 4 CARB 2.1682123 * 2.1625014 * 1.0851515 * 6.2921982 6.7642103 + 5 CARB 4.5051982 7.5600503 6.7499145 1.0945401 * 1.0902367 * + 6 CARB 3.4086120 3.4239437 3.9072019 4.5245230 5.2248446 + 7 CARB 2.1355023 * 3.8826640 3.4020763 3.9357529 4.5513561 + 8 OXYG 5.7973918 4.8206288 6.1031267 5.2960550 6.0516247 + 9 OXYG 3.9436565 6.0296459 5.5937723 3.1312919 2.6133296 * + 10 OXYG 4.9490213 5.7992954 6.1746716 3.0377622 3.9999269 + 11 CARB 4.7094886 4.5968850 5.3812629 4.2400231 5.0421749 + 12 CARB 3.5248371 6.1776535 5.5206487 2.1249041 * 2.1283004 * + 13 OXYG 2.5455942 * 5.2887614 4.5286083 2.6270173 * 3.3143897 + 14 HYDR 5.9302837 6.5229477 7.0952146 3.4418433 4.3671646 + 15 HYDR 4.9522594 2.4938493 * 4.3100151 6.5601268 7.2289729 + 16 HYDR 0.0000000 4.3166811 2.4992207 * 4.9949650 5.3507318 + 17 HYDR 4.3166811 0.0000000 2.4983463 * 7.7618910 8.3012131 + 18 HYDR 2.4992207 * 2.4983463 * 0.0000000 7.1495430 7.5516805 + 19 HYDR 4.9949650 7.7618910 7.1495430 0.0000000 1.7910757 * + 20 HYDR 5.3507318 8.3012131 7.5516805 1.7910757 * 0.0000000 + 21 HYDR 4.2736359 7.8363425 6.6917444 1.7661317 * 1.7891349 * + + 21 HYDR + + 1 CARB 6.3293064 + 2 CARB 4.6393706 + 3 CARB 6.7586174 + 4 CARB 6.0289265 + 5 CARB 1.0948022 * + 6 CARB 5.0242656 + 7 CARB 3.9971071 + 8 OXYG 6.3950467 + 9 OXYG 3.1533283 + 10 OXYG 4.2989976 + 11 CARB 5.2174988 + 12 CARB 2.1406834 * + 13 OXYG 2.6189700 * + 14 HYDR 4.9197801 + 15 HYDR 7.1578277 + 16 HYDR 4.2736359 + 17 HYDR 7.8363425 + 18 HYDR 6.6917444 + 19 HYDR 1.7661317 * + 20 HYDR 1.7891349 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448177851 -648.1448177851 0.004213868 0.001240134 0.000000000 1.000000000 25811061 595135 + 2 1 0 -648.1448486191 -0.0000308341 0.002114023 0.000806394 0.000000000 1.000000000 23817315 728975 + 3 2 0 -648.1448443290 0.0000042901 0.001210917 0.001272948 0.000000000 1.000000000 22491034 768874 + 4 3 0 -648.1448531730 -0.0000088440 0.000304612 0.000140574 0.000000000 1.000000000 21899950 785166 + 5 4 0 -648.1448534478 -0.0000002748 0.000049849 0.000029410 0.000000000 1.000000000 19995508 833474 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464798086 -0.0016263608 0.004317135 0.001227865 25811010 595152 + 7 6 0 -648.1465092109 -0.0000294023 0.002028317 0.000749899 23810053 729423 + 8 7 0 -648.1465051326 0.0000040783 0.001164142 0.001212993 22448648 769842 + 9 8 0 -648.1465132949 -0.0000081623 0.000298655 0.000139780 21839825 786610 + 10 9 0 -648.1465135603 -0.0000002654 0.000050479 0.000030841 20023475 832928 + 11 10 0 -648.1465135735 -0.0000000132 0.000031773 0.000022983 18696205 862720 + 12 11 0 -648.1465135770 -0.0000000035 0.000010289 0.000010771 17334514 894101 + 13 12 0 -648.1465135775 -0.0000000005 0.000003197 0.000003182 15801611 926346 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465135775 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219721941 + TOTAL ELECTRON NUMBER = 94.0001750505 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.76 TOTAL CPU TIME = 4063.7 ( 67.7 MIN) + TOTAL WALL CLOCK TIME= 4066.5 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4063.9 ( 67.7 MIN) + TOTAL WALL CLOCK TIME= 4066.7 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.04 TOTAL CPU TIME = 4093.9 ( 68.2 MIN) + TOTAL WALL CLOCK TIME= 4096.8 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 30 ENERGY= -648.1465136 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000549 0.0000731 0.0001045 + 2 CARBON 6.0 0.0000556 -0.0000099 -0.0000783 + 3 CARBON 6.0 -0.0000208 0.0000024 -0.0000293 + 4 CARBON 6.0 0.0000201 -0.0000287 0.0000238 + 5 CARBON 6.0 0.0000399 0.0000413 -0.0000288 + 6 CARBON 6.0 -0.0000101 -0.0000202 -0.0000003 + 7 CARBON 6.0 -0.0000626 0.0000014 0.0000156 + 8 OXYGEN 8.0 -0.0000085 0.0000063 0.0000833 + 9 OXYGEN 8.0 0.0000049 0.0000512 -0.0000067 + 10 OXYGEN 8.0 -0.0000216 0.0000026 -0.0000031 + 11 CARBON 6.0 0.0000430 -0.0000398 -0.0001718 + 12 CARBON 6.0 -0.0000335 0.0000360 0.0000223 + 13 OXYGEN 8.0 0.0000386 -0.0000829 0.0000068 + 14 HYDROGEN 1.0 -0.0000061 0.0000180 0.0000429 + 15 HYDROGEN 1.0 -0.0000316 -0.0000309 -0.0000230 + 16 HYDROGEN 1.0 -0.0000159 0.0000086 0.0000354 + 17 HYDROGEN 1.0 0.0000021 -0.0000177 -0.0000121 + 18 HYDROGEN 1.0 -0.0000215 0.0000119 -0.0000097 + 19 HYDROGEN 1.0 0.0000063 0.0000147 -0.0000257 + 20 HYDROGEN 1.0 -0.0000049 -0.0000751 0.0000005 + 21 HYDROGEN 1.0 -0.0000281 0.0000376 0.0000536 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7024393 0.0000036 + 2 SYM.CRD. 1.0764823 0.0000193 + 3 SYM.CRD. 0.1347234 -0.0000235 + 4 SYM.CRD. -0.8759704 -0.0000824 + 5 SYM.CRD. 1.4579796 -0.0000084 + 6 SYM.CRD. -2.9217621 -0.0000103 + 7 SYM.CRD. 0.8463613 -0.0000169 + 8 SYM.CRD. 0.2394794 -0.0000712 + 9 SYM.CRD. 1.5162825 -0.0000020 + 10 SYM.CRD. 0.8203935 -0.0000047 + 11 SYM.CRD. 0.2651591 0.0000172 + 12 SYM.CRD. -0.8971330 -0.0000185 + 13 SYM.CRD. -3.0877687 -0.0000433 + 14 SYM.CRD. 0.2019377 -0.0000205 + 15 SYM.CRD. 1.3284312 -0.0000036 + 16 SYM.CRD. 1.6461431 -0.0000097 + 17 SYM.CRD. 0.5115528 0.0000308 + 18 SYM.CRD. -0.6905134 -0.0000106 + 19 SYM.CRD. 0.1409654 -0.0000534 + 20 SYM.CRD. -1.6024247 0.0000041 + 21 SYM.CRD. -1.1465744 -0.0000079 + 22 SYM.CRD. -1.3180658 0.0000580 + 23 SYM.CRD. -1.3502642 -0.0000189 + 24 SYM.CRD. 0.9430492 0.0000163 + 25 SYM.CRD. -0.0849625 0.0000082 + 26 SYM.CRD. -0.3143453 -0.0000156 + 27 SYM.CRD. 2.6120036 -0.0000387 + 28 SYM.CRD. 0.2397754 -0.0000559 + 29 SYM.CRD. -0.7821585 -0.0000804 + 30 SYM.CRD. -2.1532934 0.0000534 + 31 SYM.CRD. -0.6121331 0.0000437 + 32 SYM.CRD. -0.6451266 -0.0000380 + 33 SYM.CRD. 0.4952238 -0.0000149 + 34 SYM.CRD. -0.0057197 -0.0000396 + 35 SYM.CRD. -0.6110497 -0.0000102 + 36 SYM.CRD. 0.5614235 -0.0000091 + 37 SYM.CRD. -0.0542788 -0.0000059 + 38 SYM.CRD. 0.2183337 -0.0000085 + 39 SYM.CRD. 0.0086081 -0.0000205 + 40 SYM.CRD. 0.1398756 -0.0000152 + 41 SYM.CRD. 0.0621793 -0.0000091 + 42 SYM.CRD. -0.4377408 0.0000255 + 43 SYM.CRD. 0.1938757 0.0000368 + 44 SYM.CRD. -0.0044157 0.0000183 + 45 SYM.CRD. 0.1718899 -0.0000253 + 46 SYM.CRD. 0.1209006 -0.0000467 + 47 SYM.CRD. 0.0437761 0.0000087 + 48 SYM.CRD. 1.0090840 0.0000546 + 49 SYM.CRD. -0.1203400 -0.0000069 + 50 SYM.CRD. -0.3545917 0.0000261 + 51 SYM.CRD. -0.6293850 0.0000670 + 52 SYM.CRD. 0.4255052 0.0000204 + 53 SYM.CRD. 0.5097582 -0.0000382 + 54 SYM.CRD. -0.2208183 0.0000104 + 55 SYM.CRD. 0.5521764 0.0000010 + 56 SYM.CRD. 0.3528741 0.0000282 + 57 SYM.CRD. 0.2728691 0.0000173 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001741 RMS GRADIENT = 0.0000424 + + NSERCH: 30 E= -648.1465135775 GRAD. MAX= 0.0001741 R.M.S.= 0.0000424 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005535 + PREDICTED ENERGY CHANGE WAS -0.0000003969 RATIO= 1.394 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004092 + RADIUS OF STEP TAKEN= 0.00409 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000138 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892275662 -0.1913965103 0.3208833611 + CARBON 6.0 0.8072435674 2.0784338561 -0.6614085772 + CARBON 6.0 2.8384519066 0.9372156622 -0.0017129132 + CARBON 6.0 2.1942159733 2.0767759368 -0.5014131593 + CARBON 6.0 -3.6422486756 0.9521885318 -0.0851051200 + CARBON 6.0 0.6890907496 -0.2184079949 0.1549014864 + CARBON 6.0 0.0601361593 0.9450227996 -0.3336210732 + OXYGEN 8.0 0.6063835545 -2.4636621136 1.0141139075 + OXYGEN 8.0 -1.9198146524 1.0813851518 1.6472451096 + OXYGEN 8.0 -1.3198200390 -1.5654252642 0.2061237029 + CARBON 6.0 0.0260553730 -1.4929662469 0.5063462728 + CARBON 6.0 -2.2532237108 1.0204122221 0.4698902046 + OXYGEN 8.0 -1.3241159768 1.0269310977 -0.5866287792 + HYDROGEN 1.0 -1.6569781655 -2.4431944422 0.4897331967 + HYDROGEN 1.0 2.5639724995 -1.0866485667 0.7051663424 + HYDROGEN 1.0 0.2829636970 2.9483275849 -1.0388775184 + HYDROGEN 1.0 3.9146606851 0.9301988383 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140474 -0.7596131198 + HYDROGEN 1.0 -3.7531956521 0.0287101882 -0.6620807158 + HYDROGEN 1.0 -4.3650104200 0.9740040390 0.7308287160 + HYDROGEN 1.0 -3.8224451029 1.7904083412 -0.7659125213 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480065 1.0837585 + 2 STRETCH 1 6 2.6648907 1.4101995 + 3 STRETCH 1 3 2.6315212 1.3925412 + 4 STRETCH 2 7 2.6390176 1.3965081 + 5 STRETCH 2 4 2.6383808 1.3961711 + 6 STRETCH 2 16 2.0476010 1.0835439 + 7 STRETCH 3 4 2.6478682 1.4011916 + 8 STRETCH 3 17 2.0494164 1.0845045 + 9 STRETCH 4 18 2.0506369 1.0851504 + 10 STRETCH 5 20 2.0602421 1.0902332 + 11 STRETCH 5 12 2.8295860 1.4973525 + 12 STRETCH 5 21 2.0688676 1.0947977 + 13 STRETCH 5 19 2.0683846 1.0945421 + 14 STRETCH 6 11 2.7950243 1.4790632 + 15 STRETCH 6 7 2.6643189 1.4098969 + 16 STRETCH 7 13 2.6636932 1.4095658 + 17 STRETCH 8 11 2.3426957 1.2397013 + 18 STRETCH 9 12 2.3152374 1.2251710 + 19 STRETCH 10 14 1.8559656 0.9821348 + 20 STRETCH 10 11 2.6094403 1.3808564 + 21 STRETCH 12 13 2.6587552 1.4069527 + 22 BEND 1 3 17 2.0945197 120.0071401 + 23 BEND 1 3 4 2.0879196 119.6289812 + 24 BEND 1 6 11 2.0193031 115.6975465 + 25 BEND 1 6 7 2.0577019 117.8976351 + 26 BEND 2 7 13 2.0220378 115.8542323 + 27 BEND 2 4 3 2.0927579 119.9061944 + 28 BEND 2 7 6 2.1087732 120.8238016 + 29 BEND 2 4 18 2.0899650 119.7461715 + 30 BEND 3 1 6 2.1205121 121.4963964 + 31 BEND 3 1 15 2.1129201 121.0614025 + 32 BEND 3 4 18 2.1004447 120.3466142 + 33 BEND 4 3 17 2.1007432 120.3637183 + 34 BEND 4 2 16 2.1194550 121.4358276 + 35 BEND 4 2 7 2.0985526 120.2382066 + 36 BEND 5 12 13 1.9118422 109.5404883 + 37 BEND 5 12 9 2.2279904 127.6544446 + 38 BEND 6 11 8 2.1678628 124.2093868 + 39 BEND 6 7 13 2.1510460 123.2458588 + 40 BEND 6 1 15 2.0497384 117.4413577 + 41 BEND 6 11 10 2.0158227 115.4981324 + 42 BEND 7 13 12 2.1100013 120.8941685 + 43 BEND 7 6 11 2.2061305 126.4019665 + 44 BEND 7 2 16 2.0651777 118.3259642 + 45 BEND 8 11 10 2.0992805 120.2799103 + 46 BEND 9 12 13 2.1432324 122.7981703 + 47 BEND 11 10 14 1.8951636 108.5848738 + 48 BEND 12 5 19 1.9048307 109.1387598 + 49 BEND 12 5 21 1.9265456 110.3829344 + 50 BEND 12 5 20 1.9141777 109.6743017 + 51 BEND 19 5 21 1.8770515 107.5471300 + 52 BEND 19 5 20 1.9221792 110.1327569 + 53 BEND 20 5 21 1.9187377 109.9355700 + 54 TORSION 1 6 7 13 3.1013264 177.6929161 + 55 TORSION 1 3 4 18 -3.1381000 -179.7998834 + 56 TORSION 1 6 7 2 0.0174284 0.9985742 + 57 TORSION 1 3 4 2 0.0099206 0.5684092 + 58 TORSION 1 6 11 10 -3.0232746 -173.2208759 + 59 TORSION 1 6 11 8 0.0957872 5.4882017 + 60 TORSION 2 7 6 11 -3.1129345 -178.3580104 + 61 TORSION 2 4 3 17 -3.1342151 -179.5772987 + 62 TORSION 2 7 13 12 -1.9830264 -113.6190452 + 63 TORSION 3 1 6 7 -0.0150494 -0.8622672 + 64 TORSION 3 4 2 16 3.1338191 179.5546090 + 65 TORSION 3 4 2 7 -0.0075172 -0.4307024 + 66 TORSION 3 1 6 11 3.1165127 178.5630259 + 67 TORSION 4 2 7 13 -3.0944253 -177.2975076 + 68 TORSION 4 3 1 15 3.1371844 179.7474276 + 69 TORSION 4 2 7 6 -0.0064469 -0.3693802 + 70 TORSION 4 3 1 6 0.0015725 0.0900983 + 71 TORSION 5 12 13 7 -3.0243238 -173.2809910 + 72 TORSION 6 11 10 14 -3.1296091 -179.3133954 + 73 TORSION 6 7 13 12 1.2136193 69.5352644 + 74 TORSION 6 7 2 16 3.1353942 179.6448572 + 75 TORSION 6 1 3 17 -3.1374862 -179.7647203 + 76 TORSION 7 6 11 10 0.1073041 6.1480696 + 77 TORSION 7 6 11 8 -3.0568194 -175.1428528 + 78 TORSION 7 2 4 18 3.1404645 179.9353644 + 79 TORSION 7 6 1 15 3.1323160 179.4684847 + 80 TORSION 7 13 12 9 0.1327801 7.6077369 + 81 TORSION 8 11 10 14 0.0335597 1.9228304 + 82 TORSION 9 12 5 19 -2.0972952 -120.1661659 + 83 TORSION 9 12 5 21 2.1264927 121.8390597 + 84 TORSION 9 12 5 20 0.0098540 0.5645927 + 85 TORSION 11 6 1 15 -0.0193072 -1.1062222 + 86 TORSION 11 6 7 13 -0.0290365 -1.6636685 + 87 TORSION 13 12 5 19 1.0607663 60.7774305 + 88 TORSION 13 12 5 21 -0.9986310 -57.2173440 + 89 TORSION 13 12 5 20 -3.1152698 -178.4918110 + 90 TORSION 13 7 2 16 0.0474159 2.7167298 + 91 TORSION 15 1 3 17 -0.0018743 -0.1073910 + 92 TORSION 16 2 4 18 -0.0013845 -0.0793242 + 93 TORSION 17 3 4 18 0.0009496 0.0544087 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857693 * 1.3925412 * 2.4149121 * 5.8585351 + 2 CARB 2.7857693 * 0.0000000 2.4214427 * 1.3961711 * 4.6258551 + 3 CARB 1.3925412 * 2.4214427 * 0.0000000 1.4011916 * 6.4812544 + 4 CARB 2.4149121 * 1.3961711 * 1.4011916 * 0.0000000 5.9583831 + 5 CARB 5.8585351 4.6258551 6.4812544 5.9583831 0.0000000 + 6 CARB 1.4101995 * 2.4404517 * 2.4453522 * 2.8220596 * 4.4931504 + 7 CARB 2.4159960 * 1.3965081 * 2.7980819 * 2.4214285 * 3.7107230 + 8 OXYG 2.8004617 * 4.8454469 4.1928514 5.0431748 5.5612223 + 9 OXYG 4.4104000 3.7095599 5.0379508 4.7468709 2.4463254 * + 10 OXYG 3.6773265 4.3075191 4.8577395 5.1102531 3.4375672 + 11 CARB 2.4464586 * 3.8378125 3.7514640 4.2964589 4.4480390 + 12 CARB 4.5108277 3.4301176 5.1141462 4.6732274 1.4973525 * + 13 OXYG 3.7361497 2.3778023 * 4.2044199 3.6726143 2.3729416 * + 14 HYDR 4.3741470 5.2766124 5.6460237 6.0203156 3.9749671 + 15 HYDR 1.0837585 * 3.8692855 2.1612597 * 3.4058492 6.5801647 + 16 HYDR 3.8690317 1.0835439 * 3.4133271 2.1682609 * 4.5057236 + 17 HYDR 2.1507822 * 3.4064587 1.0845045 * 2.1623516 * 7.5600590 + 18 HYDR 3.4011383 2.1518040 * 2.1627059 * 1.0851504 * 6.7506502 + 19 HYDR 5.9286233 4.9998973 6.6866498 6.2922248 1.0945421 * + 20 HYDR 6.5714079 5.4690311 7.2407072 6.7644643 1.0902332 * + 21 HYDR 6.3290244 4.6398165 6.7586602 6.0292766 1.0947977 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101995 * 2.4159960 * 2.8004617 * 4.4104000 3.6773265 + 2 CARB 2.4404517 * 1.3965081 * 4.8454469 3.7095599 4.3075191 + 3 CARB 2.4453522 * 2.7980819 * 4.1928514 5.0379508 4.8577395 + 4 CARB 2.8220596 * 2.4214285 * 5.0431748 4.7468709 5.1102531 + 5 CARB 4.4931504 3.7107230 5.5612223 2.4463254 * 3.4375672 + 6 CARB 0.0000000 1.4098969 * 2.4054631 * 3.2745899 2.4192565 * + 7 CARB 1.4098969 * 0.0000000 3.7059288 2.8040383 * 2.9151249 * + 8 OXYG 2.4054631 * 3.7059288 0.0000000 4.3988513 2.2737497 * + 9 OXYG 3.2745899 2.8040383 * 4.3988513 0.0000000 3.0728537 + 10 OXYG 2.4192565 * 2.9151249 * 2.2737497 * 3.0728537 0.0000000 + 11 CARB 1.4790632 * 2.5788558 * 1.2397013 * 3.4227687 1.3808564 * + 12 CARB 3.2079757 2.4500914 * 4.5400779 1.2251710 * 2.7617695 * + 13 OXYG 2.4806729 * 1.4095658 * 4.2980747 2.3125775 * 2.7108645 * + 14 HYDR 3.2505117 3.8866965 2.3234027 * 3.7190830 0.9821348 * + 15 HYDR 2.1381802 * 3.3876193 2.4132487 * 5.0687503 3.9448847 + 16 HYDR 3.4085571 2.1354786 * 5.7973275 3.9437243 4.9490311 + 17 HYDR 3.4240508 3.8825725 4.8209064 6.0299227 5.7994331 + 18 HYDR 3.9071853 3.4022069 6.1030371 5.5941415 6.1748051 + 19 HYDR 4.5235424 3.9356085 5.2940985 3.1308779 3.0358464 + 20 HYDR 5.2246988 4.5514630 6.0508311 2.6134904 * 3.9996501 + 21 HYDR 5.0236637 3.9969976 6.3937573 3.1537353 4.2976279 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464586 * 4.5108277 3.7361497 4.3741470 1.0837585 * + 2 CARB 3.8378125 3.4301176 2.3778023 * 5.2766124 3.8692855 + 3 CARB 3.7514640 5.1141462 4.2044199 5.6460237 2.1612597 * + 4 CARB 4.2964589 4.6732274 3.6726143 6.0203156 3.4058492 + 5 CARB 4.4480390 1.4973525 * 2.3729416 * 3.9749671 6.5801647 + 6 CARB 1.4790632 * 3.2079757 2.4806729 * 3.2505117 2.1381802 * + 7 CARB 2.5788558 * 2.4500914 * 1.4095658 * 3.8866965 3.3876193 + 8 OXYG 1.2397013 * 4.5400779 4.2980747 2.3234027 * 2.4132487 * + 9 OXYG 3.4227687 1.2251710 * 2.3125775 * 3.7190830 5.0687503 + 10 OXYG 1.3808564 * 2.7617695 * 2.7108645 * 0.9821348 * 3.9448847 + 11 CARB 0.0000000 3.3931569 3.0606273 1.9328247 * 2.5779152 * + 12 CARB 3.3931569 0.0000000 1.4069527 * 3.5146086 5.2631207 + 13 OXYG 3.0606273 1.4069527 * 0.0000000 3.6484413 4.6101177 + 14 HYDR 1.9328247 * 3.5146086 3.6484413 0.0000000 4.4388121 + 15 HYDR 2.5779152 * 5.2631207 4.6101177 4.4388121 0.0000000 + 16 HYDR 4.7094383 3.5249800 2.5453877 * 5.9303065 4.9523452 + 17 HYDR 4.5970779 6.1777921 5.2887188 6.5231070 2.4941065 * + 18 HYDR 5.3812658 5.5211014 4.5288031 7.0953252 4.3098067 + 19 HYDR 4.2383321 2.1247934 * 2.6272735 * 3.4396389 6.5589636 + 20 HYDR 5.0416062 2.1283528 * 3.3144433 4.3667850 7.2289523 + 21 HYDR 5.2163346 2.1406911 * 2.6185279 * 4.9182604 7.1573640 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690317 2.1507822 * 3.4011383 5.9286233 6.5714079 + 2 CARB 1.0835439 * 3.4064587 2.1518040 * 4.9998973 5.4690311 + 3 CARB 3.4133271 1.0845045 * 2.1627059 * 6.6866498 7.2407072 + 4 CARB 2.1682609 * 2.1623516 * 1.0851504 * 6.2922248 6.7644643 + 5 CARB 4.5057236 7.5600590 6.7506502 1.0945421 * 1.0902332 * + 6 CARB 3.4085571 3.4240508 3.9071853 4.5235424 5.2246988 + 7 CARB 2.1354786 * 3.8825725 3.4022069 3.9356085 4.5514630 + 8 OXYG 5.7973275 4.8209064 6.1030371 5.2940985 6.0508311 + 9 OXYG 3.9437243 6.0299227 5.5941415 3.1308779 2.6134904 * + 10 OXYG 4.9490311 5.7994331 6.1748051 3.0358464 3.9996501 + 11 CARB 4.7094383 4.5970779 5.3812658 4.2383321 5.0416062 + 12 CARB 3.5249800 6.1777921 5.5211014 2.1247934 * 2.1283528 * + 13 OXYG 2.5453877 * 5.2887188 4.5288031 2.6272735 * 3.3144433 + 14 HYDR 5.9303065 6.5231070 7.0953252 3.4396389 4.3667850 + 15 HYDR 4.9523452 2.4941065 * 4.3098067 6.5589636 7.2289523 + 16 HYDR 0.0000000 4.3165946 2.4997554 * 4.9956705 5.3510258 + 17 HYDR 4.3165946 0.0000000 2.4976457 * 7.7613946 8.3014146 + 18 HYDR 2.4997554 * 2.4976457 * 0.0000000 7.1501237 7.5523305 + 19 HYDR 4.9956705 7.7613946 7.1501237 0.0000000 1.7911154 * + 20 HYDR 5.3510258 8.3014146 7.5523305 1.7911154 * 0.0000000 + 21 HYDR 4.2743033 7.8363888 6.6927414 1.7661135 * 1.7891695 * + + 21 HYDR + + 1 CARB 6.3290244 + 2 CARB 4.6398165 + 3 CARB 6.7586602 + 4 CARB 6.0292766 + 5 CARB 1.0947977 * + 6 CARB 5.0236637 + 7 CARB 3.9969976 + 8 OXYG 6.3937573 + 9 OXYG 3.1537353 + 10 OXYG 4.2976279 + 11 CARB 5.2163346 + 12 CARB 2.1406911 * + 13 OXYG 2.6185279 * + 14 HYDR 4.9182604 + 15 HYDR 7.1573640 + 16 HYDR 4.2743033 + 17 HYDR 7.8363888 + 18 HYDR 6.6927414 + 19 HYDR 1.7661135 * + 20 HYDR 1.7891695 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448192581 -648.1448192581 0.004281796 0.001230778 0.000000000 1.000000000 25811979 595118 + 2 1 0 -648.1448494406 -0.0000301825 0.002083727 0.000788663 0.000000000 1.000000000 23813321 729164 + 3 2 0 -648.1448452832 0.0000041574 0.001189340 0.001249266 0.000000000 1.000000000 22479789 769203 + 4 3 0 -648.1448538685 -0.0000085853 0.000303688 0.000140932 0.000000000 1.000000000 21885821 785571 + 5 4 0 -648.1448541403 -0.0000002718 0.000048538 0.000029483 0.000000000 1.000000000 19994164 833534 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464802134 -0.0016260731 0.004324633 0.001227955 25811876 595136 + 7 6 0 -648.1465096050 -0.0000293916 0.002027051 0.000749791 23811193 729404 + 8 7 0 -648.1465055206 0.0000040844 0.001164438 0.001213163 22449204 769856 + 9 8 0 -648.1465136861 -0.0000081655 0.000298200 0.000139671 21839764 786602 + 10 9 0 -648.1465139505 -0.0000002644 0.000050443 0.000030863 20021616 832976 + 11 10 0 -648.1465139637 -0.0000000132 0.000031774 0.000022987 18695957 862722 + 12 11 0 -648.1465139672 -0.0000000035 0.000010285 0.000010780 17335130 894106 + 13 12 0 -648.1465139677 -0.0000000005 0.000003195 0.000003186 15802720 926342 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.9 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465139677 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219116078 + TOTAL ELECTRON NUMBER = 94.0001739206 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.52 TOTAL CPU TIME = 4196.4 ( 69.9 MIN) + TOTAL WALL CLOCK TIME= 4199.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4196.6 ( 69.9 MIN) + TOTAL WALL CLOCK TIME= 4199.6 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.00 TOTAL CPU TIME = 4226.6 ( 70.4 MIN) + TOTAL WALL CLOCK TIME= 4229.6 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 4229.6 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.5 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 31 ENERGY= -648.1465140 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000855 0.0000534 0.0000325 + 2 CARBON 6.0 0.0001067 0.0000264 -0.0000739 + 3 CARBON 6.0 -0.0000100 -0.0000961 0.0000388 + 4 CARBON 6.0 -0.0000770 0.0000370 -0.0000236 + 5 CARBON 6.0 0.0000182 0.0000156 -0.0000229 + 6 CARBON 6.0 -0.0000457 0.0000406 -0.0000330 + 7 CARBON 6.0 -0.0000135 -0.0000807 0.0000706 + 8 OXYGEN 8.0 -0.0000097 0.0000025 0.0000592 + 9 OXYGEN 8.0 0.0000097 0.0000453 -0.0000147 + 10 OXYGEN 8.0 -0.0000274 -0.0000024 -0.0000261 + 11 CARBON 6.0 0.0000409 -0.0000219 -0.0000905 + 12 CARBON 6.0 -0.0000435 0.0000640 0.0000543 + 13 OXYGEN 8.0 0.0000216 -0.0000676 -0.0000349 + 14 HYDROGEN 1.0 -0.0000113 0.0000045 0.0000409 + 15 HYDROGEN 1.0 -0.0000257 -0.0000163 -0.0000082 + 16 HYDROGEN 1.0 -0.0000266 -0.0000019 0.0000311 + 17 HYDROGEN 1.0 0.0000038 0.0000221 -0.0000254 + 18 HYDROGEN 1.0 0.0000187 -0.0000098 0.0000071 + 19 HYDROGEN 1.0 0.0000116 0.0000179 -0.0000298 + 20 HYDROGEN 1.0 -0.0000043 -0.0000697 -0.0000010 + 21 HYDROGEN 1.0 -0.0000222 0.0000370 0.0000494 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7021768 0.0000066 + 2 SYM.CRD. 1.0765486 0.0000189 + 3 SYM.CRD. 0.1350152 -0.0000090 + 4 SYM.CRD. -0.8757431 -0.0000660 + 5 SYM.CRD. 1.4579018 -0.0000040 + 6 SYM.CRD. -2.9217619 -0.0000242 + 7 SYM.CRD. 0.8464820 0.0000067 + 8 SYM.CRD. 0.2395373 -0.0000697 + 9 SYM.CRD. 1.5162787 0.0000008 + 10 SYM.CRD. 0.8204669 0.0000115 + 11 SYM.CRD. 0.2651592 0.0000315 + 12 SYM.CRD. -0.8968567 -0.0000278 + 13 SYM.CRD. -3.0874735 -0.0000199 + 14 SYM.CRD. 0.2020184 -0.0000057 + 15 SYM.CRD. 1.3283237 -0.0000148 + 16 SYM.CRD. 1.6464728 0.0000349 + 17 SYM.CRD. 0.5121734 0.0000227 + 18 SYM.CRD. -0.6910451 -0.0000286 + 19 SYM.CRD. 0.1410288 -0.0000558 + 20 SYM.CRD. -1.6025922 0.0000152 + 21 SYM.CRD. -1.1465097 -0.0000051 + 22 SYM.CRD. -1.3181663 0.0000378 + 23 SYM.CRD. -1.3502982 -0.0000193 + 24 SYM.CRD. 0.9428306 0.0000154 + 25 SYM.CRD. -0.0849841 0.0000046 + 26 SYM.CRD. -0.3143337 -0.0000141 + 27 SYM.CRD. 2.6119123 -0.0000298 + 28 SYM.CRD. 0.2405090 -0.0000606 + 29 SYM.CRD. -0.7815811 -0.0000857 + 30 SYM.CRD. -2.1532642 0.0000361 + 31 SYM.CRD. -0.6126102 0.0000359 + 32 SYM.CRD. -0.6445709 -0.0000297 + 33 SYM.CRD. 0.4954862 -0.0000074 + 34 SYM.CRD. -0.0053425 -0.0000047 + 35 SYM.CRD. -0.6105652 -0.0000421 + 36 SYM.CRD. 0.5618660 -0.0000155 + 37 SYM.CRD. -0.0540738 -0.0000063 + 38 SYM.CRD. 0.2184387 0.0000039 + 39 SYM.CRD. 0.0087841 -0.0000294 + 40 SYM.CRD. 0.1398408 -0.0000125 + 41 SYM.CRD. 0.0625112 0.0000538 + 42 SYM.CRD. -0.4378262 0.0000011 + 43 SYM.CRD. 0.1940874 0.0000973 + 44 SYM.CRD. -0.0044046 0.0000295 + 45 SYM.CRD. 0.1717114 -0.0000528 + 46 SYM.CRD. 0.1210587 0.0000160 + 47 SYM.CRD. 0.0437071 -0.0000125 + 48 SYM.CRD. 1.0084086 0.0000102 + 49 SYM.CRD. -0.1202519 0.0000104 + 50 SYM.CRD. -0.3546602 0.0000202 + 51 SYM.CRD. -0.6297140 0.0000361 + 52 SYM.CRD. 0.4251867 0.0000008 + 53 SYM.CRD. 0.5098697 -0.0000333 + 54 SYM.CRD. -0.2207422 0.0000138 + 55 SYM.CRD. 0.5516927 -0.0000193 + 56 SYM.CRD. 0.3525814 0.0000102 + 57 SYM.CRD. 0.2727646 0.0000138 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001041 RMS GRADIENT = 0.0000425 + + NSERCH: 31 E= -648.1465139677 GRAD. MAX= 0.0001041 R.M.S.= 0.0000425 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003902 + PREDICTED ENERGY CHANGE WAS -0.0000002667 RATIO= 1.463 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004837 + RADIUS OF STEP TAKEN= 0.00484 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000213 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892188132 -0.1916415560 0.3204140222 + CARBON 6.0 0.8074566892 2.0786479068 -0.6613046993 + CARBON 6.0 2.8385345429 0.9369448775 -0.0019896414 + CARBON 6.0 2.1944211740 2.0767212302 -0.5015083348 + CARBON 6.0 -3.6421509390 0.9511998786 -0.0850325062 + CARBON 6.0 0.6890100810 -0.2182417572 0.1549476694 + CARBON 6.0 0.0602593632 0.9453032878 -0.3334429625 + OXYGEN 8.0 0.6059356655 -2.4632761478 1.0146906012 + OXYGEN 8.0 -1.9198067457 1.0812213815 1.6473777705 + OXYGEN 8.0 -1.3198582146 -1.5653658051 0.2053581387 + CARBON 6.0 0.0257613495 -1.4926267836 0.5066975907 + CARBON 6.0 -2.2531674499 1.0202569847 0.4700090185 + OXYGEN 8.0 -1.3240326572 1.0274484714 -0.5864779134 + HYDROGEN 1.0 -1.6570178433 -2.4432824691 0.4884664604 + HYDROGEN 1.0 2.5640212940 -1.0867874934 0.7048551078 + HYDROGEN 1.0 0.2832523324 2.9485423272 -1.0388624991 + HYDROGEN 1.0 3.9147612429 0.9299807740 0.1315600357 + HYDROGEN 1.0 2.7676483444 2.9612427111 -0.7595393462 + HYDROGEN 1.0 -3.7527648653 0.0270064002 -0.6609331711 + HYDROGEN 1.0 -4.3650079530 0.9739305556 0.7307845927 + HYDROGEN 1.0 -3.8223226234 1.7885097798 -0.7669558555 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479945 1.0837521 + 2 STRETCH 1 6 2.6648964 1.4102025 + 3 STRETCH 1 3 2.6314904 1.3925249 + 4 STRETCH 2 7 2.6390395 1.3965197 + 5 STRETCH 2 4 2.6383235 1.3961408 + 6 STRETCH 2 16 2.0475915 1.0835388 + 7 STRETCH 3 4 2.6479715 1.4012463 + 8 STRETCH 3 17 2.0494145 1.0845035 + 9 STRETCH 4 18 2.0506336 1.0851487 + 10 STRETCH 5 20 2.0602317 1.0902277 + 11 STRETCH 5 12 2.8296179 1.4973694 + 12 STRETCH 5 21 2.0688566 1.0947918 + 13 STRETCH 5 19 2.0683917 1.0945458 + 14 STRETCH 6 11 2.7950600 1.4790822 + 15 STRETCH 6 7 2.6642388 1.4098546 + 16 STRETCH 7 13 2.6638025 1.4096237 + 17 STRETCH 8 11 2.3426653 1.2396852 + 18 STRETCH 9 12 2.3152369 1.2251707 + 19 STRETCH 10 14 1.8559424 0.9821225 + 20 STRETCH 10 11 2.6094567 1.3808651 + 21 STRETCH 12 13 2.6587497 1.4069498 + 22 BEND 1 3 17 2.0947148 120.0183145 + 23 BEND 1 3 4 2.0879587 119.6312232 + 24 BEND 1 6 11 2.0192684 115.6955589 + 25 BEND 1 6 7 2.0576948 117.8972282 + 26 BEND 2 7 13 2.0219369 115.8484483 + 27 BEND 2 4 3 2.0927498 119.9057294 + 28 BEND 2 7 6 2.1088695 120.8293219 + 29 BEND 2 4 18 2.0902835 119.7644211 + 30 BEND 3 1 6 2.1204673 121.4938293 + 31 BEND 3 1 15 2.1127355 121.0508252 + 32 BEND 3 4 18 2.1001338 120.3288043 + 33 BEND 4 3 17 2.1005089 120.3502922 + 34 BEND 4 2 16 2.1195207 121.4395901 + 35 BEND 4 2 7 2.0984819 120.2341540 + 36 BEND 5 12 13 1.9118490 109.5408762 + 37 BEND 5 12 9 2.2280034 127.6551922 + 38 BEND 6 11 8 2.1678530 124.2088287 + 39 BEND 6 7 13 2.1510435 123.2457141 + 40 BEND 6 1 15 2.0499717 117.4547259 + 41 BEND 6 11 10 2.0158013 115.4969048 + 42 BEND 7 13 12 2.1099762 120.8927334 + 43 BEND 7 6 11 2.2061717 126.4043251 + 44 BEND 7 2 16 2.0651828 118.3262559 + 45 BEND 8 11 10 2.0992919 120.2805649 + 46 BEND 9 12 13 2.1432144 122.7971421 + 47 BEND 11 10 14 1.8951707 108.5852845 + 48 BEND 12 5 19 1.9046847 109.1303949 + 49 BEND 12 5 21 1.9265260 110.3818110 + 50 BEND 12 5 20 1.9142067 109.6759661 + 51 BEND 19 5 21 1.8769737 107.5426709 + 52 BEND 19 5 20 1.9223113 110.1403218 + 53 BEND 20 5 21 1.9188174 109.9401372 + 54 TORSION 1 6 7 13 3.1008614 177.6662706 + 55 TORSION 1 3 4 18 -3.1380040 -179.7943880 + 56 TORSION 1 6 7 2 0.0171210 0.9809594 + 57 TORSION 1 3 4 2 0.0100947 0.5783849 + 58 TORSION 1 6 11 10 -3.0218400 -173.1386805 + 59 TORSION 1 6 11 8 0.0962302 5.5135858 + 60 TORSION 2 7 6 11 -3.1131712 -178.3715731 + 61 TORSION 2 4 3 17 -3.1341162 -179.5716294 + 62 TORSION 2 7 13 12 -1.9837446 -113.6601904 + 63 TORSION 3 1 6 7 -0.0145158 -0.8316940 + 64 TORSION 3 4 2 16 3.1341143 179.5715214 + 65 TORSION 3 4 2 7 -0.0074727 -0.4281532 + 66 TORSION 3 1 6 11 3.1169836 178.5900070 + 67 TORSION 4 2 7 13 -3.0942543 -177.2877109 + 68 TORSION 4 3 1 15 3.1375677 179.7693863 + 69 TORSION 4 2 7 6 -0.0064198 -0.3678285 + 70 TORSION 4 3 1 6 0.0011009 0.0630754 + 71 TORSION 5 12 13 7 -3.0234235 -173.2294059 + 72 TORSION 6 11 10 14 -3.1305618 -179.3679789 + 73 TORSION 6 7 13 12 1.2130457 69.5023986 + 74 TORSION 6 7 2 16 3.1351783 179.6324869 + 75 TORSION 6 1 3 17 -3.1378823 -179.7874150 + 76 TORSION 7 6 11 10 0.1086694 6.2262990 + 77 TORSION 7 6 11 8 -3.0564456 -175.1214348 + 78 TORSION 7 2 4 18 3.1405891 179.9425017 + 79 TORSION 7 6 1 15 3.1320256 179.4518459 + 80 TORSION 7 13 12 9 0.1335591 7.6523709 + 81 TORSION 8 11 10 14 0.0335569 1.9226675 + 82 TORSION 9 12 5 19 -2.0958512 -120.0834305 + 83 TORSION 9 12 5 21 2.1281316 121.9329571 + 84 TORSION 9 12 5 20 0.0113872 0.6524371 + 85 TORSION 11 6 1 15 -0.0196603 -1.1264531 + 86 TORSION 11 6 7 13 -0.0294308 -1.6862618 + 87 TORSION 13 12 5 19 1.0620818 60.8528058 + 88 TORSION 13 12 5 21 -0.9971207 -57.1308066 + 89 TORSION 13 12 5 20 -3.1138651 -178.4113266 + 90 TORSION 13 7 2 16 0.0473439 2.7126045 + 91 TORSION 15 1 3 17 -0.0014155 -0.0811041 + 92 TORSION 16 2 4 18 -0.0010092 -0.0578237 + 93 TORSION 17 3 4 18 0.0009704 0.0555977 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858392 * 1.3925249 * 2.4149728 * 5.8582483 + 2 CARB 2.7858392 * 0.0000000 2.4214581 * 1.3961408 * 4.6262552 + 3 CARB 1.3925249 * 2.4214581 * 0.0000000 1.4012463 * 6.4812332 + 4 CARB 2.4149728 * 1.3961408 * 1.4012463 * 0.0000000 5.9586764 + 5 CARB 5.8582483 4.6262552 6.4812332 5.9586764 0.0000000 + 6 CARB 1.4102025 * 2.4404917 * 2.4453100 * 2.8220652 * 4.4926763 + 7 CARB 2.4159572 * 1.3965197 * 2.7979893 * 2.4213631 * 3.7107391 + 8 OXYG 2.8004415 * 4.8454768 4.1928081 5.0431857 5.5600609 + 9 OXYG 4.4105894 3.7098302 5.0381584 4.7471679 2.4463484 * + 10 OXYG 3.6772493 4.3075990 4.8576519 5.1102464 3.4366369 + 11 CARB 2.4464507 * 3.8378744 3.7514363 4.2964881 4.4470230 + 12 CARB 4.5108087 3.4303764 5.1142109 4.6734363 1.4973694 * + 13 OXYG 3.7361637 2.3777860 * 4.2043767 3.6725618 2.3729589 * + 14 HYDR 4.3740619 5.2766905 5.6459256 6.0203045 3.9739357 + 15 HYDR 1.0837521 * 3.8693531 2.1611293 * 3.4058339 6.5798092 + 16 HYDR 3.8690958 1.0835388 * 3.4133703 2.1682684 * 4.5064353 + 17 HYDR 2.1508853 * 3.4063782 1.0845035 * 2.1622579 * 7.5600453 + 18 HYDR 3.4010653 2.1519700 * 2.1625652 * 1.0851487 * 6.7513523 + 19 HYDR 5.9278683 5.0004853 6.6863609 6.2925169 1.0945458 * + 20 HYDR 6.5714538 5.4692507 7.2408115 6.7646732 1.0902277 * + 21 HYDR 6.3284828 4.6400645 6.7585024 6.0294887 1.0947918 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4102025 * 2.4159572 * 2.8004415 * 4.4105894 3.6772493 + 2 CARB 2.4404917 * 1.3965197 * 4.8454768 3.7098302 4.3075990 + 3 CARB 2.4453100 * 2.7979893 * 4.1928081 5.0381584 4.8576519 + 4 CARB 2.8220652 * 2.4213631 * 5.0431857 4.7471679 5.1102464 + 5 CARB 4.4926763 3.7107391 5.5600609 2.4463484 * 3.4366369 + 6 CARB 0.0000000 1.4098546 * 2.4054602 * 3.2744278 2.4192636 * + 7 CARB 1.4098546 * 0.0000000 3.7058927 2.8040660 * 2.9152171 * + 8 OXYG 2.4054602 * 3.7058927 0.0000000 4.3980826 2.2737511 * + 9 OXYG 3.2744278 2.8040660 * 4.3980826 0.0000000 3.0730738 + 10 OXYG 2.4192636 * 2.9152171 * 2.2737511 * 3.0730738 0.0000000 + 11 CARB 1.4790822 * 2.5788620 * 1.2396852 * 3.4221457 1.3808651 * + 12 CARB 3.2077331 2.4501218 * 4.5393999 1.2251707 * 2.7616212 * + 13 OXYG 2.4806848 * 1.4096237 * 4.2981015 2.3125634 * 2.7110344 * + 14 HYDR 3.2505212 3.8867840 2.3234178 * 3.7194436 0.9821225 * + 15 HYDR 2.1383257 * 3.3876658 2.4134661 * 5.0688584 3.9450037 + 16 HYDR 3.4085691 2.1354881 * 5.7973256 3.9441404 4.9490822 + 17 HYDR 3.4240959 3.8824795 4.8210413 6.0301543 5.7994346 + 18 HYDR 3.9071914 3.4022823 6.1029746 5.5946372 6.1748621 + 19 HYDR 4.5227395 3.9356922 5.2922106 3.1304000 3.0339981 + 20 HYDR 5.2245537 4.5515262 6.0502292 2.6135538 * 3.9996295 + 21 HYDR 5.0228558 3.9966703 6.3922937 3.1541767 4.2960684 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464507 * 4.5108087 3.7361637 4.3740619 1.0837521 * + 2 CARB 3.8378744 3.4303764 2.3777860 * 5.2766905 3.8693531 + 3 CARB 3.7514363 5.1142109 4.2043767 5.6459256 2.1611293 * + 4 CARB 4.2964881 4.6734363 3.6725618 6.0203045 3.4058339 + 5 CARB 4.4470230 1.4973694 * 2.3729589 * 3.9739357 6.5798092 + 6 CARB 1.4790822 * 3.2077331 2.4806848 * 3.2505212 2.1383257 * + 7 CARB 2.5788620 * 2.4501218 * 1.4096237 * 3.8867840 3.3876658 + 8 OXYG 1.2396852 * 4.5393999 4.2981015 2.3234178 * 2.4134661 * + 9 OXYG 3.4221457 1.2251707 * 2.3125634 * 3.7194436 5.0688584 + 10 OXYG 1.3808651 * 2.7616212 * 2.7110344 * 0.9821225 * 3.9450037 + 11 CARB 0.0000000 3.3925576 3.0606790 1.9328281 * 2.5781264 * + 12 CARB 3.3925576 0.0000000 1.4069498 * 3.5145185 5.2630881 + 13 OXYG 3.0606790 1.4069498 * 0.0000000 3.6486104 4.6102601 + 14 HYDR 1.9328281 * 3.5145185 3.6486104 0.0000000 4.4389271 + 15 HYDR 2.5781264 * 5.2630881 4.6102601 4.4389271 0.0000000 + 16 HYDR 4.7094629 3.5253940 2.5453130 * 5.9303589 4.9524080 + 17 HYDR 4.5971813 6.1778671 5.2886709 6.5231135 2.4940970 * + 18 HYDR 5.3812874 5.5215764 4.5289473 7.0953564 4.3095781 + 19 HYDR 4.2367331 2.1247045 * 2.6277686 * 3.4373830 6.5580258 + 20 HYDR 5.0411284 2.1283844 * 3.3144495 4.3668379 7.2290164 + 21 HYDR 5.2149593 2.1406874 * 2.6178692 * 4.9165736 7.1567416 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690958 2.1508853 * 3.4010653 5.9278683 6.5714538 + 2 CARB 1.0835388 * 3.4063782 2.1519700 * 5.0004853 5.4692507 + 3 CARB 3.4133703 1.0845035 * 2.1625652 * 6.6863609 7.2408115 + 4 CARB 2.1682684 * 2.1622579 * 1.0851487 * 6.2925169 6.7646732 + 5 CARB 4.5064353 7.5600453 6.7513523 1.0945458 * 1.0902277 * + 6 CARB 3.4085691 3.4240959 3.9071914 4.5227395 5.2245537 + 7 CARB 2.1354881 * 3.8824795 3.4022823 3.9356922 4.5515262 + 8 OXYG 5.7973256 4.8210413 6.1029746 5.2922106 6.0502292 + 9 OXYG 3.9441404 6.0301543 5.5946372 3.1304000 2.6135538 * + 10 OXYG 4.9490822 5.7994346 6.1748621 3.0339981 3.9996295 + 11 CARB 4.7094629 4.5971813 5.3812874 4.2367331 5.0411284 + 12 CARB 3.5253940 6.1778671 5.5215764 2.1247045 * 2.1283844 * + 13 OXYG 2.5453130 * 5.2886709 4.5289473 2.6277686 * 3.3144495 + 14 HYDR 5.9303589 6.5231135 7.0953564 3.4373830 4.3668379 + 15 HYDR 4.9524080 2.4940970 * 4.3095781 6.5580258 7.2290164 + 16 HYDR 0.0000000 4.3165190 2.5000813 * 4.9967627 5.3513612 + 17 HYDR 4.3165190 0.0000000 2.4971887 * 7.7610801 8.3015408 + 18 HYDR 2.5000813 * 2.4971887 * 0.0000000 7.1508919 7.5528313 + 19 HYDR 4.9967627 7.7610801 7.1508919 0.0000000 1.7911966 * + 20 HYDR 5.3513612 8.3015408 7.5528313 1.7911966 * 0.0000000 + 21 HYDR 4.2749684 7.8362535 6.6935099 1.7660615 * 1.7892102 * + + 21 HYDR + + 1 CARB 6.3284828 + 2 CARB 4.6400645 + 3 CARB 6.7585024 + 4 CARB 6.0294887 + 5 CARB 1.0947918 * + 6 CARB 5.0228558 + 7 CARB 3.9966703 + 8 OXYG 6.3922937 + 9 OXYG 3.1541767 + 10 OXYG 4.2960684 + 11 CARB 5.2149593 + 12 CARB 2.1406874 * + 13 OXYG 2.6178692 * + 14 HYDR 4.9165736 + 15 HYDR 7.1567416 + 16 HYDR 4.2749684 + 17 HYDR 7.8362535 + 18 HYDR 6.6935099 + 19 HYDR 1.7660615 * + 20 HYDR 1.7892102 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4229.6 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.6 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4229.7 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.6 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448200515 -648.1448200515 0.004347392 0.001221555 0.000000000 1.000000000 25812862 595096 + 2 1 0 -648.1448504535 -0.0000304021 0.002061497 0.000770865 0.000000000 1.000000000 23814653 729122 + 3 2 0 -648.1448462827 0.0000041709 0.001172794 0.001236616 0.000000000 1.000000000 22474713 769386 + 4 3 0 -648.1448547407 -0.0000084581 0.000302170 0.000140462 0.000000000 1.000000000 21881596 785697 + 5 4 0 -648.1448550059 -0.0000002652 0.000047152 0.000029873 0.000000000 1.000000000 19976321 833942 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464806282 -0.0016256223 0.004331691 0.001228013 25812758 595114 + 7 6 0 -648.1465099971 -0.0000293689 0.002026883 0.000750562 23811753 729391 + 8 7 0 -648.1465059104 0.0000040867 0.001165550 0.001213713 22449902 769837 + 9 8 0 -648.1465140844 -0.0000081740 0.000297873 0.000139565 21841581 786577 + 10 9 0 -648.1465143483 -0.0000002639 0.000050421 0.000030835 20020337 833011 + 11 10 0 -648.1465143615 -0.0000000132 0.000031789 0.000023004 18696473 862709 + 12 11 0 -648.1465143649 -0.0000000035 0.000010279 0.000010788 17334008 894124 + 13 12 0 -648.1465143655 -0.0000000005 0.000003193 0.000003186 15804264 926316 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.8 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465143655 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219046304 + TOTAL ELECTRON NUMBER = 94.0001722389 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.50 TOTAL CPU TIME = 4329.2 ( 72.2 MIN) + TOTAL WALL CLOCK TIME= 4332.1 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 4329.3 ( 72.2 MIN) + TOTAL WALL CLOCK TIME= 4332.3 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.02 TOTAL CPU TIME = 4359.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4362.3 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.96 TOTAL CPU TIME = 4362.3 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 32 ENERGY= -648.1465144 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000644 0.0000040 -0.0000508 + 2 CARBON 6.0 0.0001022 0.0000364 -0.0000544 + 3 CARBON 6.0 0.0000059 -0.0001411 0.0000876 + 4 CARBON 6.0 -0.0001284 0.0000789 -0.0000580 + 5 CARBON 6.0 -0.0000110 -0.0000099 -0.0000090 + 6 CARBON 6.0 -0.0000562 0.0000724 -0.0000532 + 7 CARBON 6.0 0.0000384 -0.0001112 0.0001011 + 8 OXYGEN 8.0 -0.0000039 -0.0000002 0.0000190 + 9 OXYGEN 8.0 0.0000095 0.0000492 -0.0000210 + 10 OXYGEN 8.0 -0.0000233 -0.0000202 -0.0000461 + 11 CARBON 6.0 0.0000126 0.0000008 0.0000275 + 12 CARBON 6.0 -0.0000280 0.0000627 0.0000608 + 13 OXYGEN 8.0 -0.0000039 -0.0000514 -0.0000539 + 14 HYDROGEN 1.0 -0.0000054 0.0000100 0.0000265 + 15 HYDROGEN 1.0 -0.0000048 0.0000053 0.0000088 + 16 HYDROGEN 1.0 -0.0000241 -0.0000071 0.0000214 + 17 HYDROGEN 1.0 0.0000039 0.0000466 -0.0000292 + 18 HYDROGEN 1.0 0.0000483 -0.0000264 0.0000190 + 19 HYDROGEN 1.0 0.0000195 0.0000243 -0.0000385 + 20 HYDROGEN 1.0 -0.0000007 -0.0000567 -0.0000001 + 21 HYDROGEN 1.0 -0.0000151 0.0000337 0.0000424 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7019061 0.0000012 + 2 SYM.CRD. 1.0765782 0.0000135 + 3 SYM.CRD. 0.1353121 0.0000032 + 4 SYM.CRD. -0.8754876 -0.0000442 + 5 SYM.CRD. 1.4578874 -0.0000012 + 6 SYM.CRD. -2.9216349 -0.0000206 + 7 SYM.CRD. 0.8467360 0.0000212 + 8 SYM.CRD. 0.2397666 -0.0000662 + 9 SYM.CRD. 1.5162993 0.0000047 + 10 SYM.CRD. 0.8205111 0.0000200 + 11 SYM.CRD. 0.2650932 0.0000286 + 12 SYM.CRD. -0.8964880 -0.0000245 + 13 SYM.CRD. -3.0871203 0.0000117 + 14 SYM.CRD. 0.2021038 0.0000137 + 15 SYM.CRD. 1.3283064 -0.0000203 + 16 SYM.CRD. 1.6466635 0.0000620 + 17 SYM.CRD. 0.5127453 0.0000142 + 18 SYM.CRD. -0.6915182 -0.0000346 + 19 SYM.CRD. 0.1412703 -0.0000518 + 20 SYM.CRD. -1.6028122 0.0000260 + 21 SYM.CRD. -1.1464171 -0.0000111 + 22 SYM.CRD. -1.3184103 0.0000067 + 23 SYM.CRD. -1.3502736 -0.0000099 + 24 SYM.CRD. 0.9425528 0.0000279 + 25 SYM.CRD. -0.0850181 -0.0000044 + 26 SYM.CRD. -0.3142832 -0.0000056 + 27 SYM.CRD. 2.6118707 -0.0000214 + 28 SYM.CRD. 0.2415249 -0.0000610 + 29 SYM.CRD. -0.7807585 -0.0000685 + 30 SYM.CRD. -2.1533572 0.0000111 + 31 SYM.CRD. -0.6132305 0.0000185 + 32 SYM.CRD. -0.6438759 -0.0000263 + 33 SYM.CRD. 0.4958008 -0.0000050 + 34 SYM.CRD. -0.0049160 0.0000215 + 35 SYM.CRD. -0.6099214 -0.0000623 + 36 SYM.CRD. 0.5624067 -0.0000334 + 37 SYM.CRD. -0.0538252 -0.0000059 + 38 SYM.CRD. 0.2185595 0.0000156 + 39 SYM.CRD. 0.0090265 -0.0000206 + 40 SYM.CRD. 0.1398203 -0.0000038 + 41 SYM.CRD. 0.0627690 0.0000861 + 42 SYM.CRD. -0.4379281 -0.0000246 + 43 SYM.CRD. 0.1941038 0.0001032 + 44 SYM.CRD. -0.0044436 0.0000248 + 45 SYM.CRD. 0.1716183 -0.0000477 + 46 SYM.CRD. 0.1211936 0.0000676 + 47 SYM.CRD. 0.0436664 -0.0000258 + 48 SYM.CRD. 1.0076483 -0.0000301 + 49 SYM.CRD. -0.1201501 0.0000189 + 50 SYM.CRD. -0.3547723 0.0000067 + 51 SYM.CRD. -0.6301199 -0.0000095 + 52 SYM.CRD. 0.4248107 -0.0000127 + 53 SYM.CRD. 0.5100566 -0.0000141 + 54 SYM.CRD. -0.2207473 0.0000121 + 55 SYM.CRD. 0.5512421 -0.0000366 + 56 SYM.CRD. 0.3523284 -0.0000119 + 57 SYM.CRD. 0.2725546 0.0000085 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001346 RMS GRADIENT = 0.0000485 + + NSERCH: 32 E= -648.1465143655 GRAD. MAX= 0.0001346 R.M.S.= 0.0000485 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003978 + PREDICTED ENERGY CHANGE WAS -0.0000002704 RATIO= 1.471 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005599 + RADIUS OF STEP TAKEN= 0.00560 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000373 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891563470 -0.1918198767 0.3200430427 + CARBON 6.0 0.8076690366 2.0787976211 -0.6612788020 + CARBON 6.0 2.8386339775 0.9367492282 -0.0022246281 + CARBON 6.0 2.1946900962 2.0766246586 -0.5016613925 + CARBON 6.0 -3.6420369983 0.9502002409 -0.0849277602 + CARBON 6.0 0.6889254386 -0.2180517075 0.1551091102 + CARBON 6.0 0.0603548367 0.9456275692 -0.3332822215 + OXYGEN 8.0 0.6054722683 -2.4629661012 1.0151143406 + OXYGEN 8.0 -1.9198150683 1.0810737413 1.6475151702 + OXYGEN 8.0 -1.3198890586 -1.5652429565 0.2046335929 + CARBON 6.0 0.0254598482 -1.4922785674 0.5070544613 + CARBON 6.0 -2.2530828689 1.0200313003 0.4701084121 + OXYGEN 8.0 -1.3239455049 1.0279474098 -0.5862953055 + HYDROGEN 1.0 -1.6570319463 -2.4434408121 0.4868987994 + HYDROGEN 1.0 2.5640410118 -1.0868153740 0.7047246138 + HYDROGEN 1.0 0.2837078877 2.9487137791 -1.0391141453 + HYDROGEN 1.0 3.9148539690 0.9295842344 0.1313596500 + HYDROGEN 1.0 2.7680707417 2.9610407631 -0.7597074811 + HYDROGEN 1.0 -3.7525406911 0.0250946040 -0.6593982585 + HYDROGEN 1.0 -4.3649440045 0.9742958497 0.7308001358 + HYDROGEN 1.0 -3.8220675390 1.7863633594 -0.7682795289 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479890 1.0837492 + 2 STRETCH 1 6 2.6648071 1.4101553 + 3 STRETCH 1 3 2.6315691 1.3925665 + 4 STRETCH 2 7 2.6389498 1.3964722 + 5 STRETCH 2 4 2.6383917 1.3961769 + 6 STRETCH 2 16 2.0475850 1.0835354 + 7 STRETCH 3 4 2.6479214 1.4012198 + 8 STRETCH 3 17 2.0494125 1.0845025 + 9 STRETCH 4 18 2.0506313 1.0851475 + 10 STRETCH 5 20 2.0602236 1.0902234 + 11 STRETCH 5 12 2.8296305 1.4973761 + 12 STRETCH 5 21 2.0688395 1.0947828 + 13 STRETCH 5 19 2.0684066 1.0945537 + 14 STRETCH 6 11 2.7950742 1.4790897 + 15 STRETCH 6 7 2.6642969 1.4098853 + 16 STRETCH 7 13 2.6638298 1.4096381 + 17 STRETCH 8 11 2.3426304 1.2396667 + 18 STRETCH 9 12 2.3152655 1.2251858 + 19 STRETCH 10 14 1.8559480 0.9821255 + 20 STRETCH 10 11 2.6094275 1.3808497 + 21 STRETCH 12 13 2.6586421 1.4068929 + 22 BEND 1 3 17 2.0946595 120.0151517 + 23 BEND 1 3 4 2.0879646 119.6315577 + 24 BEND 1 6 11 2.0192820 115.6963375 + 25 BEND 1 6 7 2.0576594 117.8952008 + 26 BEND 2 7 13 2.0219244 115.8477323 + 27 BEND 2 4 3 2.0927339 119.9048190 + 28 BEND 2 7 6 2.1089218 120.8323213 + 29 BEND 2 4 18 2.0903237 119.7667238 + 30 BEND 3 1 6 2.1204822 121.4946825 + 31 BEND 3 1 15 2.1124882 121.0366585 + 32 BEND 3 4 18 2.1001092 120.3273909 + 33 BEND 4 3 17 2.1005581 120.3531142 + 34 BEND 4 2 16 2.1194164 121.4336175 + 35 BEND 4 2 7 2.0984645 120.2331596 + 36 BEND 5 12 13 1.9119042 109.5440408 + 37 BEND 5 12 9 2.2279413 127.6516324 + 38 BEND 6 11 8 2.1678594 124.2091938 + 39 BEND 6 7 13 2.1509982 123.2431210 + 40 BEND 6 1 15 2.0502075 117.4682370 + 41 BEND 6 11 10 2.0157762 115.4954684 + 42 BEND 7 13 12 2.1099911 120.8935849 + 43 BEND 7 6 11 2.2061911 126.4054390 + 44 BEND 7 2 16 2.0653043 118.3332200 + 45 BEND 8 11 10 2.0992890 120.2803981 + 46 BEND 9 12 13 2.1432207 122.7975008 + 47 BEND 11 10 14 1.8952150 108.5878220 + 48 BEND 12 5 19 1.9045681 109.1237156 + 49 BEND 12 5 21 1.9265404 110.3826331 + 50 BEND 12 5 20 1.9141995 109.6755522 + 51 BEND 19 5 21 1.8768804 107.5373243 + 52 BEND 19 5 20 1.9224347 110.1473926 + 53 BEND 20 5 21 1.9188950 109.9445860 + 54 TORSION 1 6 7 13 3.1004284 177.6414593 + 55 TORSION 1 3 4 18 -3.1378461 -179.7853407 + 56 TORSION 1 6 7 2 0.0168051 0.9628637 + 57 TORSION 1 3 4 2 0.0103177 0.5911597 + 58 TORSION 1 6 11 10 -3.0204460 -173.0588068 + 59 TORSION 1 6 11 8 0.0965846 5.5338896 + 60 TORSION 2 7 6 11 -3.1132264 -178.3747341 + 61 TORSION 2 4 3 17 -3.1339412 -179.5616052 + 62 TORSION 2 7 13 12 -1.9845547 -113.7066108 + 63 TORSION 3 1 6 7 -0.0139426 -0.7988529 + 64 TORSION 3 4 2 16 3.1344973 179.5934645 + 65 TORSION 3 4 2 7 -0.0074461 -0.4266299 + 66 TORSION 3 1 6 11 3.1173241 178.6095135 + 67 TORSION 4 2 7 13 -3.0941195 -177.2799908 + 68 TORSION 4 3 1 15 3.1379319 179.7902569 + 69 TORSION 4 2 7 6 -0.0063952 -0.3664207 + 70 TORSION 4 3 1 6 0.0005688 0.0325916 + 71 TORSION 5 12 13 7 -3.0226029 -173.1823897 + 72 TORSION 6 11 10 14 -3.1318205 -179.4400979 + 73 TORSION 6 7 13 12 1.2123453 69.4622667 + 74 TORSION 6 7 2 16 3.1348574 179.6141003 + 75 TORSION 6 1 3 17 -3.1383667 -179.8151667 + 76 TORSION 7 6 11 10 0.1098075 6.2915087 + 77 TORSION 7 6 11 8 -3.0563472 -175.1157949 + 78 TORSION 7 2 4 18 3.1406806 179.9477454 + 79 TORSION 7 6 1 15 3.1317345 179.4351707 + 80 TORSION 7 13 12 9 0.1344215 7.7017827 + 81 TORSION 8 11 10 14 0.0332937 1.9075859 + 82 TORSION 9 12 5 19 -2.0940908 -119.9825652 + 83 TORSION 9 12 5 21 2.1300678 122.0438963 + 84 TORSION 9 12 5 20 0.0132221 0.7575726 + 85 TORSION 11 6 1 15 -0.0201841 -1.1564628 + 86 TORSION 11 6 7 13 -0.0296032 -1.6961384 + 87 TORSION 13 12 5 19 1.0638858 60.9561659 + 88 TORSION 13 12 5 21 -0.9951409 -57.0173727 + 89 TORSION 13 12 5 20 -3.1119866 -178.3036964 + 90 TORSION 13 7 2 16 0.0471331 2.7005302 + 91 TORSION 15 1 3 17 -0.0010036 -0.0575013 + 92 TORSION 16 2 4 18 -0.0005613 -0.0321602 + 93 TORSION 17 3 4 18 0.0010803 0.0618943 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858403 * 1.3925665 * 2.4149899 * 5.8578826 + 2 CARB 2.7858403 * 0.0000000 2.4214552 * 1.3961769 * 4.6266399 + 3 CARB 1.3925665 * 2.4214552 * 0.0000000 1.4012198 * 6.4812126 + 4 CARB 2.4149899 * 1.3961769 * 1.4012198 * 0.0000000 5.9590169 + 5 CARB 5.8578826 4.6266399 6.4812126 5.9590169 0.0000000 + 6 CARB 1.4101553 * 2.4405135 * 2.4453151 * 2.8220940 * 4.4921783 + 7 CARB 2.4159173 * 1.3964722 * 2.7979480 * 2.4213411 * 3.7107150 + 8 OXYG 2.8004549 * 4.8454923 4.1928575 5.0432238 5.5588787 + 9 OXYG 4.4107020 3.7101418 5.0383835 4.7475503 2.4463309 * + 10 OXYG 3.6771186 4.3075909 4.8575785 5.1102171 3.4356471 + 11 CARB 2.4464279 * 3.8378951 3.7514650 4.2965262 4.4459733 + 12 CARB 4.5106700 3.4306305 5.1142560 4.6736934 1.4973761 * + 13 OXYG 3.7361137 2.3777488 * 4.2043458 3.6725581 2.3729649 * + 14 HYDR 4.3739644 5.2767133 5.6458780 6.0202995 3.9729121 + 15 HYDR 1.0837492 * 3.8693557 2.1610165 * 3.4057510 6.5793911 + 16 HYDR 3.8690960 1.0835354 * 3.4133251 2.1682361 * 4.5073275 + 17 HYDR 2.1508883 * 3.4064006 1.0845025 * 2.1622630 * 7.5600136 + 18 HYDR 3.4010757 2.1520260 * 2.1625253 * 1.0851475 * 6.7519100 + 19 HYDR 5.9272069 5.0013211 6.6862975 6.2931082 1.0945537 * + 20 HYDR 6.5714503 5.4693449 7.2408750 6.7648274 1.0902234 * + 21 HYDR 6.3277344 4.6401969 6.7582268 6.0296525 1.0947828 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101553 * 2.4159173 * 2.8004549 * 4.4107020 3.6771186 + 2 CARB 2.4405135 * 1.3964722 * 4.8454923 3.7101418 4.3075909 + 3 CARB 2.4453151 * 2.7979480 * 4.1928575 5.0383835 4.8575785 + 4 CARB 2.8220940 * 2.4213411 * 5.0432238 4.7475503 5.1102171 + 5 CARB 4.4921783 3.7107150 5.5588787 2.4463309 * 3.4356471 + 6 CARB 0.0000000 1.4098853 * 2.4054551 * 3.2742220 2.4192380 * + 7 CARB 1.4098853 * 0.0000000 3.7059192 2.8041000 * 2.9152869 * + 8 OXYG 2.4054551 * 3.7059192 0.0000000 4.3974112 2.2737199 * + 9 OXYG 3.2742220 2.8041000 * 4.3974112 0.0000000 3.0732410 + 10 OXYG 2.4192380 * 2.9152869 * 2.2737199 * 3.0732410 0.0000000 + 11 CARB 1.4790897 * 2.5789086 * 1.2396667 * 3.4215329 1.3808497 * + 12 CARB 3.2074113 2.4500952 * 4.5386826 1.2251858 * 2.7613349 * + 13 OXYG 2.4806942 * 1.4096381 * 4.2980976 2.3125294 * 2.7111291 * + 14 HYDR 3.2505318 3.8868881 2.3234281 * 3.7199850 0.9821255 * + 15 HYDR 2.1384307 * 3.3877318 2.4137365 * 5.0688818 3.9451105 + 16 HYDR 3.4086323 2.1355186 * 5.7973844 3.9448156 4.9491653 + 17 HYDR 3.4240688 3.8824365 4.8210401 6.0303432 5.7993160 + 18 HYDR 3.9072194 3.4022719 6.1030054 5.5951113 6.1748371 + 19 HYDR 4.5220752 3.9359757 5.2902472 3.1298282 3.0320816 + 20 HYDR 5.2244339 4.5515231 6.0498465 2.6135079 * 3.9998085 + 21 HYDR 5.0218905 3.9961560 6.3906497 3.1546889 4.2942662 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464279 * 4.5106700 3.7361137 4.3739644 1.0837492 * + 2 CARB 3.8378951 3.4306305 2.3777488 * 5.2767133 3.8693557 + 3 CARB 3.7514650 5.1142560 4.2043458 5.6458780 2.1610165 * + 4 CARB 4.2965262 4.6736934 3.6725581 6.0202995 3.4057510 + 5 CARB 4.4459733 1.4973761 * 2.3729649 * 3.9729121 6.5793911 + 6 CARB 1.4790897 * 3.2074113 2.4806942 * 3.2505318 2.1384307 * + 7 CARB 2.5789086 * 2.4500952 * 1.4096381 * 3.8868881 3.3877318 + 8 OXYG 1.2396667 * 4.5386826 4.2980976 2.3234281 * 2.4137365 * + 9 OXYG 3.4215329 1.2251858 * 2.3125294 * 3.7199850 5.0688818 + 10 OXYG 1.3808497 * 2.7613349 * 2.7111291 * 0.9821255 * 3.9451105 + 11 CARB 0.0000000 3.3918760 3.0606940 1.9328462 * 2.5783460 * + 12 CARB 3.3918760 0.0000000 1.4068929 * 3.5144271 5.2629393 + 13 OXYG 3.0606940 1.4068929 * 0.0000000 3.6487297 4.6103572 + 14 HYDR 1.9328462 * 3.5144271 3.6487297 0.0000000 4.4390695 + 15 HYDR 2.5783460 * 5.2629393 4.6103572 4.4390695 0.0000000 + 16 HYDR 4.7095374 3.5260284 2.5453758 * 5.9304737 4.9524124 + 17 HYDR 4.5971679 6.1778942 5.2886410 6.5230069 2.4938545 * + 18 HYDR 5.3813245 5.5219515 4.5289644 7.0953493 4.3094465 + 19 HYDR 4.2351294 2.1246313 * 2.6285228 * 3.4349412 6.5571625 + 20 HYDR 5.0408033 2.1283819 * 3.3144065 4.3672874 7.2290866 + 21 HYDR 5.2133901 2.1406967 * 2.6170454 * 4.9146816 7.1559262 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690960 2.1508883 * 3.4010757 5.9272069 6.5714503 + 2 CARB 1.0835354 * 3.4064006 2.1520260 * 5.0013211 5.4693449 + 3 CARB 3.4133251 1.0845025 * 2.1625253 * 6.6862975 7.2408750 + 4 CARB 2.1682361 * 2.1622630 * 1.0851475 * 6.2931082 6.7648274 + 5 CARB 4.5073275 7.5600136 6.7519100 1.0945537 * 1.0902234 * + 6 CARB 3.4086323 3.4240688 3.9072194 4.5220752 5.2244339 + 7 CARB 2.1355186 * 3.8824365 3.4022719 3.9359757 4.5515231 + 8 OXYG 5.7973844 4.8210401 6.1030054 5.2902472 6.0498465 + 9 OXYG 3.9448156 6.0303432 5.5951113 3.1298282 2.6135079 * + 10 OXYG 4.9491653 5.7993160 6.1748371 3.0320816 3.9998085 + 11 CARB 4.7095374 4.5971679 5.3813245 4.2351294 5.0408033 + 12 CARB 3.5260284 6.1778942 5.5219515 2.1246313 * 2.1283819 * + 13 OXYG 2.5453758 * 5.2886410 4.5289644 2.6285228 * 3.3144065 + 14 HYDR 5.9304737 6.5230069 7.0953493 3.4349412 4.3672874 + 15 HYDR 4.9524124 2.4938545 * 4.3094465 6.5571625 7.2290866 + 16 HYDR 0.0000000 4.3164934 2.5000558 * 4.9983033 5.3517181 + 17 HYDR 4.3164934 0.0000000 2.4971840 * 7.7609497 8.3015892 + 18 HYDR 2.5000558 * 2.4971840 * 0.0000000 7.1517980 7.5530568 + 19 HYDR 4.9983033 7.7609497 7.1517980 0.0000000 1.7912768 * + 20 HYDR 5.3517181 8.3015892 7.5530568 1.7912768 * 0.0000000 + 21 HYDR 4.2757224 7.8360306 6.6940170 1.7660002 * 1.7892480 * + + 21 HYDR + + 1 CARB 6.3277344 + 2 CARB 4.6401969 + 3 CARB 6.7582268 + 4 CARB 6.0296525 + 5 CARB 1.0947828 * + 6 CARB 5.0218905 + 7 CARB 3.9961560 + 8 OXYG 6.3906497 + 9 OXYG 3.1546889 + 10 OXYG 4.2942662 + 11 CARB 5.2133901 + 12 CARB 2.1406967 * + 13 OXYG 2.6170454 * + 14 HYDR 4.9146816 + 15 HYDR 7.1559262 + 16 HYDR 4.2757224 + 17 HYDR 7.8360306 + 18 HYDR 6.6940170 + 19 HYDR 1.7660002 * + 20 HYDR 1.7892480 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4362.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4362.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448208367 -648.1448208367 0.004420189 0.001211773 0.000000000 1.000000000 25814099 595073 + 2 1 0 -648.1448515055 -0.0000306688 0.002030881 0.000747294 0.000000000 1.000000000 23817078 729003 + 3 2 0 -648.1448473309 0.0000041746 0.001152167 0.001218162 0.000000000 1.000000000 22465354 769582 + 4 3 0 -648.1448556221 -0.0000082912 0.000300684 0.000139856 0.000000000 1.000000000 21876786 785820 + 5 4 0 -648.1448558806 -0.0000002585 0.000047343 0.000030310 0.000000000 1.000000000 19961158 834330 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464810550 -0.0016251744 0.004337730 0.001228176 25814029 595089 + 7 6 0 -648.1465103988 -0.0000293438 0.002027352 0.000751659 23812153 729384 + 8 7 0 -648.1465063152 0.0000040836 0.001166429 0.001214390 22452046 769827 + 9 8 0 -648.1465144943 -0.0000081791 0.000297799 0.000139480 21842001 786574 + 10 9 0 -648.1465147583 -0.0000002640 0.000050402 0.000030773 20020048 833013 + 11 10 0 -648.1465147714 -0.0000000131 0.000031800 0.000023020 18698120 862698 + 12 11 0 -648.1465147749 -0.0000000035 0.000010273 0.000010787 17334541 894129 + 13 12 0 -648.1465147754 -0.0000000005 0.000003191 0.000003183 15803769 926320 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 95.7 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465147754 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219340812 + TOTAL ELECTRON NUMBER = 94.0001697066 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.39 TOTAL CPU TIME = 4461.7 ( 74.4 MIN) + TOTAL WALL CLOCK TIME= 4464.8 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4461.9 ( 74.4 MIN) + TOTAL WALL CLOCK TIME= 4465.0 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 29.93 TOTAL CPU TIME = 4491.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4494.9 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 4494.8 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 33 ENERGY= -648.1465148 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000155 -0.0000593 -0.0001407 + 2 CARBON 6.0 0.0000501 0.0000211 -0.0000223 + 3 CARBON 6.0 0.0000174 -0.0001097 0.0001047 + 4 CARBON 6.0 -0.0001118 0.0000755 -0.0000676 + 5 CARBON 6.0 -0.0000326 -0.0000299 0.0000083 + 6 CARBON 6.0 -0.0000383 0.0000645 -0.0000461 + 7 CARBON 6.0 0.0000646 -0.0000835 0.0000986 + 8 OXYGEN 8.0 -0.0000064 0.0000004 -0.0000250 + 9 OXYGEN 8.0 0.0000061 0.0000613 -0.0000123 + 10 OXYGEN 8.0 0.0000033 -0.0000248 -0.0000581 + 11 CARBON 6.0 -0.0000226 0.0000283 0.0001413 + 12 CARBON 6.0 0.0000020 0.0000369 0.0000320 + 13 OXYGEN 8.0 -0.0000227 -0.0000370 -0.0000466 + 14 HYDROGEN 1.0 -0.0000065 0.0000006 0.0000096 + 15 HYDROGEN 1.0 0.0000166 0.0000266 0.0000282 + 16 HYDROGEN 1.0 -0.0000106 -0.0000073 0.0000058 + 17 HYDROGEN 1.0 0.0000025 0.0000460 -0.0000205 + 18 HYDROGEN 1.0 0.0000533 -0.0000294 0.0000217 + 19 HYDROGEN 1.0 0.0000258 0.0000307 -0.0000477 + 20 HYDROGEN 1.0 0.0000042 -0.0000396 0.0000023 + 21 HYDROGEN 1.0 -0.0000101 0.0000287 0.0000344 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7016248 -0.0000125 + 2 SYM.CRD. 1.0765668 0.0000053 + 3 SYM.CRD. 0.1356457 0.0000104 + 4 SYM.CRD. -0.8751459 -0.0000148 + 5 SYM.CRD. 1.4579243 -0.0000055 + 6 SYM.CRD. -2.9214286 -0.0000143 + 7 SYM.CRD. 0.8470615 0.0000354 + 8 SYM.CRD. 0.2401798 -0.0000591 + 9 SYM.CRD. 1.5163233 0.0000029 + 10 SYM.CRD. 0.8205120 0.0000172 + 11 SYM.CRD. 0.2649844 0.0000171 + 12 SYM.CRD. -0.8960882 -0.0000091 + 13 SYM.CRD. -3.0868157 0.0000362 + 14 SYM.CRD. 0.2021424 0.0000290 + 15 SYM.CRD. 1.3283876 -0.0000167 + 16 SYM.CRD. 1.6466374 0.0000587 + 17 SYM.CRD. 0.5131965 0.0000068 + 18 SYM.CRD. -0.6918771 -0.0000295 + 19 SYM.CRD. 0.1417017 -0.0000489 + 20 SYM.CRD. -1.6030951 0.0000263 + 21 SYM.CRD. -1.1462730 -0.0000173 + 22 SYM.CRD. -1.3187623 -0.0000289 + 23 SYM.CRD. -1.3502013 0.0000038 + 24 SYM.CRD. 0.9421725 0.0000267 + 25 SYM.CRD. -0.0850274 -0.0000109 + 26 SYM.CRD. -0.3142260 0.0000040 + 27 SYM.CRD. 2.6118922 -0.0000075 + 28 SYM.CRD. 0.2428095 -0.0000680 + 29 SYM.CRD. -0.7797257 -0.0000326 + 30 SYM.CRD. -2.1535490 -0.0000180 + 31 SYM.CRD. -0.6139776 0.0000035 + 32 SYM.CRD. -0.6430360 -0.0000276 + 33 SYM.CRD. 0.4961673 -0.0000040 + 34 SYM.CRD. -0.0044824 0.0000288 + 35 SYM.CRD. -0.6090675 -0.0000661 + 36 SYM.CRD. 0.5630963 -0.0000347 + 37 SYM.CRD. -0.0535332 -0.0000072 + 38 SYM.CRD. 0.2186828 0.0000115 + 39 SYM.CRD. 0.0092972 0.0000055 + 40 SYM.CRD. 0.1397857 0.0000126 + 41 SYM.CRD. 0.0629110 0.0000724 + 42 SYM.CRD. -0.4379528 -0.0000403 + 43 SYM.CRD. 0.1939561 0.0000570 + 44 SYM.CRD. -0.0045277 0.0000078 + 45 SYM.CRD. 0.1715965 -0.0000205 + 46 SYM.CRD. 0.1212235 0.0000830 + 47 SYM.CRD. 0.0436732 -0.0000263 + 48 SYM.CRD. 1.0068911 -0.0000571 + 49 SYM.CRD. -0.1200613 0.0000129 + 50 SYM.CRD. -0.3548961 -0.0000119 + 51 SYM.CRD. -0.6304765 -0.0000556 + 52 SYM.CRD. 0.4244029 -0.0000176 + 53 SYM.CRD. 0.5102499 0.0000135 + 54 SYM.CRD. -0.2207858 0.0000076 + 55 SYM.CRD. 0.5508641 -0.0000502 + 56 SYM.CRD. 0.3521778 -0.0000315 + 57 SYM.CRD. 0.2722139 -0.0000015 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001390 RMS GRADIENT = 0.0000497 + + NSERCH: 33 E= -648.1465147754 GRAD. MAX= 0.0001390 R.M.S.= 0.0000497 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004100 + PREDICTED ENERGY CHANGE WAS -0.0000002826 RATIO= 1.450 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005568 + RADIUS OF STEP TAKEN= 0.00557 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000457 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890693472 -0.1919125015 0.3198350859 + CARBON 6.0 0.8078569577 2.0788592683 -0.6612965225 + CARBON 6.0 2.8387430988 0.9366324551 -0.0023695394 + CARBON 6.0 2.1949718863 2.0764966753 -0.5018009698 + CARBON 6.0 -3.6419479728 0.9493668591 -0.0848472113 + CARBON 6.0 0.6888568313 -0.2178862098 0.1553037629 + CARBON 6.0 0.0603914326 0.9459183640 -0.3331763310 + OXYGEN 8.0 0.6051539352 -2.4627978373 1.0152553037 + OXYGEN 8.0 -1.9198746314 1.0809894517 1.6476111129 + OXYGEN 8.0 -1.3199387821 -1.5650376288 0.2042357882 + CARBON 6.0 0.0252471422 -1.4920158876 0.5072677526 + CARBON 6.0 -2.2530271494 1.0197997929 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607779 -0.5861314495 + HYDROGEN 1.0 -1.6569983306 -2.4435431906 0.4855949756 + HYDROGEN 1.0 2.5639432149 -1.0868196265 0.7047461009 + HYDROGEN 1.0 0.2842211501 2.9488127639 -1.0394966279 + HYDROGEN 1.0 3.9149371025 0.9290588761 0.1313946053 + HYDROGEN 1.0 2.7682075744 2.9609582579 -0.7600129158 + HYDROGEN 1.0 -3.7525792664 0.0232601453 -0.6577009112 + HYDROGEN 1.0 -4.3648853769 0.9750564470 0.7308053339 + HYDROGEN 1.0 -3.8217498009 1.7843027399 -0.7697384073 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479961 1.0837529 + 2 STRETCH 1 6 2.6646747 1.4100852 + 3 STRETCH 1 3 2.6317040 1.3926379 + 4 STRETCH 2 7 2.6388064 1.3963963 + 5 STRETCH 2 4 2.6385422 1.3962565 + 6 STRETCH 2 16 2.0475849 1.0835354 + 7 STRETCH 3 4 2.6477506 1.4011294 + 8 STRETCH 3 17 2.0494109 1.0845016 + 9 STRETCH 4 18 2.0506312 1.0851474 + 10 STRETCH 5 20 2.0602239 1.0902236 + 11 STRETCH 5 12 2.8296067 1.4973635 + 12 STRETCH 5 21 2.0688164 1.0947706 + 13 STRETCH 5 19 2.0684294 1.0945658 + 14 STRETCH 6 11 2.7950465 1.4790750 + 15 STRETCH 6 7 2.6644618 1.4099726 + 16 STRETCH 7 13 2.6637613 1.4096019 + 17 STRETCH 8 11 2.3426207 1.2396616 + 18 STRETCH 9 12 2.3152964 1.2252022 + 19 STRETCH 10 14 1.8559227 0.9821121 + 20 STRETCH 10 11 2.6093864 1.3808279 + 21 STRETCH 12 13 2.6585113 1.4068237 + 22 BEND 1 3 17 2.0943866 119.9995108 + 23 BEND 1 3 4 2.0879307 119.6296161 + 24 BEND 1 6 11 2.0193090 115.6978819 + 25 BEND 1 6 7 2.0576281 117.8934033 + 26 BEND 2 7 13 2.0219926 115.8516399 + 27 BEND 2 4 3 2.0927236 119.9042319 + 28 BEND 2 7 6 2.1088868 120.8303115 + 29 BEND 2 4 18 2.0900553 119.7513499 + 30 BEND 3 1 6 2.1205464 121.4983571 + 31 BEND 3 1 15 2.1123341 121.0278286 + 32 BEND 3 4 18 2.1003875 120.3433392 + 33 BEND 4 3 17 2.1008650 120.3706959 + 34 BEND 4 2 16 2.1192074 121.4216393 + 35 BEND 4 2 7 2.0985140 120.2359939 + 36 BEND 5 12 13 1.9119894 109.5489211 + 37 BEND 5 12 9 2.2278465 127.6462003 + 38 BEND 6 11 8 2.1678666 124.2096078 + 39 BEND 6 7 13 2.1509627 123.2410849 + 40 BEND 6 1 15 2.0502996 117.4735159 + 41 BEND 6 11 10 2.0157510 115.4940243 + 42 BEND 7 13 12 2.1100499 120.8969518 + 43 BEND 7 6 11 2.2061922 126.4054997 + 44 BEND 7 2 16 2.0654637 118.3423540 + 45 BEND 8 11 10 2.0992934 120.2806520 + 46 BEND 9 12 13 2.1432277 122.7978989 + 47 BEND 11 10 14 1.8952310 108.5887381 + 48 BEND 12 5 19 1.9044950 109.1195272 + 49 BEND 12 5 21 1.9266099 110.3866188 + 50 BEND 12 5 20 1.9141731 109.6740407 + 51 BEND 19 5 21 1.8768155 107.5336073 + 52 BEND 19 5 20 1.9224687 110.1493400 + 53 BEND 20 5 21 1.9189549 109.9480183 + 54 TORSION 1 6 7 13 3.1001410 177.6249931 + 55 TORSION 1 3 4 18 -3.1376923 -179.7765253 + 56 TORSION 1 6 7 2 0.0165677 0.9492574 + 57 TORSION 1 3 4 2 0.0105120 0.6022911 + 58 TORSION 1 6 11 10 -3.0195897 -173.0097475 + 59 TORSION 1 6 11 8 0.0968110 5.5468618 + 60 TORSION 2 7 6 11 -3.1131017 -178.3675873 + 61 TORSION 2 4 3 17 -3.1337533 -179.5508388 + 62 TORSION 2 7 13 12 -1.9852891 -113.7486890 + 63 TORSION 3 1 6 7 -0.0135026 -0.7736394 + 64 TORSION 3 4 2 16 3.1348797 179.6153757 + 65 TORSION 3 4 2 7 -0.0074433 -0.4264669 + 66 TORSION 3 1 6 11 3.1174405 178.6161840 + 67 TORSION 4 2 7 13 -3.0940480 -177.2758943 + 68 TORSION 4 3 1 15 3.1381818 179.8045703 + 69 TORSION 4 2 7 6 -0.0063732 -0.3651557 + 70 TORSION 4 3 1 6 0.0001458 0.0083538 + 71 TORSION 5 12 13 7 -3.0219558 -173.1453156 + 72 TORSION 6 11 10 14 -3.1329661 -179.5057321 + 73 TORSION 6 7 13 12 1.2116615 69.4230882 + 74 TORSION 6 7 2 16 3.1345114 179.5942745 + 75 TORSION 6 1 3 17 -3.1387843 -179.8390922 + 76 TORSION 7 6 11 10 0.1103082 6.3201936 + 77 TORSION 7 6 11 8 -3.0564764 -175.1231971 + 78 TORSION 7 2 4 18 3.1407216 179.9500921 + 79 TORSION 7 6 1 15 3.1315253 179.4231830 + 80 TORSION 7 13 12 9 0.1352421 7.7488038 + 81 TORSION 8 11 10 14 0.0327512 1.8765063 + 82 TORSION 9 12 5 19 -2.0922151 -119.8750926 + 83 TORSION 9 12 5 21 2.1320258 122.1560822 + 84 TORSION 9 12 5 20 0.0150779 0.8638990 + 85 TORSION 11 6 1 15 -0.0207169 -1.1869936 + 86 TORSION 11 6 7 13 -0.0295284 -1.6918517 + 87 TORSION 13 12 5 19 1.0659446 61.0741256 + 88 TORSION 13 12 5 21 -0.9929998 -56.8946996 + 89 TORSION 13 12 5 20 -3.1099478 -178.1868828 + 90 TORSION 13 7 2 16 0.0468365 2.6835358 + 91 TORSION 15 1 3 17 -0.0007483 -0.0428757 + 92 TORSION 16 2 4 18 -0.0001408 -0.0080652 + 93 TORSION 17 3 4 18 0.0012277 0.0703448 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857726 * 1.3926379 * 2.4149496 * 5.8575461 + 2 CARB 2.7857726 * 0.0000000 2.4214387 * 1.3962565 * 4.6269656 + 3 CARB 1.3926379 * 2.4214387 * 0.0000000 1.4011294 * 6.4812284 + 4 CARB 2.4149496 * 1.3962565 * 1.4011294 * 0.0000000 5.9593545 + 5 CARB 5.8575461 4.6269656 6.4812284 5.9593545 0.0000000 + 6 CARB 1.4100852 * 2.4404993 * 2.4453599 * 2.8221201 * 4.4917728 + 7 CARB 2.4159092 * 1.3963963 * 2.7979917 * 2.4213788 * 3.7106598 + 8 OXYG 2.8004525 * 4.8454684 4.1929235 5.0432307 5.5579644 + 9 OXYG 4.4107710 3.7104337 5.0386226 4.7479436 2.4462774 * + 10 OXYG 3.6769787 4.3075104 4.8575378 5.1101719 3.4347526 + 11 CARB 2.4463773 * 3.8378601 3.7515094 4.2965343 4.4451400 + 12 CARB 4.5105041 3.4308625 5.1143257 4.6739722 1.4973635 * + 13 OXYG 3.7360452 2.3777046 * 4.2043530 3.6725994 2.3729700 * + 14 HYDR 4.3738244 5.2766463 5.6458292 6.0202480 3.9720609 + 15 HYDR 1.0837529 * 3.8692938 2.1609919 * 3.4056520 6.5789512 + 16 HYDR 3.8690328 1.0835354 * 3.4132220 2.1681837 * 4.5082084 + 17 HYDR 2.1507858 * 3.4065154 1.0845016 * 2.1623669 * 7.5600056 + 18 HYDR 3.4011608 2.1519336 * 2.1626127 * 1.0851474 * 6.7522176 + 19 HYDR 5.9267811 5.0023074 6.6864967 6.2939217 1.0945658 * + 20 HYDR 6.5714720 5.4693319 7.2409450 6.7649254 1.0902236 * + 21 HYDR 6.3269566 4.6402351 6.7579261 6.0297685 1.0947706 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100852 * 2.4159092 * 2.8004525 * 4.4107710 3.6769787 + 2 CARB 2.4404993 * 1.3963963 * 4.8454684 3.7104337 4.3075104 + 3 CARB 2.4453599 * 2.7979917 * 4.1929235 5.0386226 4.8575378 + 4 CARB 2.8221201 * 2.4213788 * 5.0432307 4.7479436 5.1101719 + 5 CARB 4.4917728 3.7106598 5.5579644 2.4462774 * 3.4347526 + 6 CARB 0.0000000 1.4099726 * 2.4054420 * 3.2740707 2.4191881 * + 7 CARB 1.4099726 * 0.0000000 3.7059925 2.8041428 * 2.9153084 * + 8 OXYG 2.4054420 * 3.7059925 0.0000000 4.3970526 2.2736992 * + 9 OXYG 3.2740707 2.8041428 * 4.3970526 0.0000000 3.0732254 + 10 OXYG 2.4191881 * 2.9153084 * 2.2736992 * 3.0732254 0.0000000 + 11 CARB 1.4790750 * 2.5789736 * 1.2396616 * 3.4211457 1.3808279 * + 12 CARB 3.2071302 2.4500443 * 4.5381507 1.2252022 * 2.7609338 * + 13 OXYG 2.4807153 * 1.4096019 * 4.2981138 2.3124858 * 2.7111642 * + 14 HYDR 3.2504888 3.8869350 2.3234121 * 3.7204456 0.9821121 * + 15 HYDR 2.1384296 * 3.3877837 2.4138325 * 5.0688276 3.9450909 + 16 HYDR 3.4087036 2.1355501 * 5.7974592 3.9455481 4.9492469 + 17 HYDR 3.4239814 3.8824777 4.8208471 6.0305077 5.7991162 + 18 HYDR 3.9072441 3.4021822 6.1030737 5.5954491 6.1747352 + 19 HYDR 4.5216681 3.9364146 5.2885826 3.1292269 3.0304066 + 20 HYDR 5.2244258 4.5514812 6.0498797 2.6133948 * 4.0001316 + 21 HYDR 5.0209596 3.9955595 6.3891739 3.1552112 4.2925243 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463773 * 4.5105041 3.7360452 4.3738244 1.0837529 * + 2 CARB 3.8378601 3.4308625 2.3777046 * 5.2766463 3.8692938 + 3 CARB 3.7515094 5.1143257 4.2043530 5.6458292 2.1609919 * + 4 CARB 4.2965343 4.6739722 3.6725994 6.0202480 3.4056520 + 5 CARB 4.4451400 1.4973635 * 2.3729700 * 3.9720609 6.5789512 + 6 CARB 1.4790750 * 3.2071302 2.4807153 * 3.2504888 2.1384296 * + 7 CARB 2.5789736 * 2.4500443 * 1.4096019 * 3.8869350 3.3877837 + 8 OXYG 1.2396616 * 4.5381507 4.2981138 2.3234121 * 2.4138325 * + 9 OXYG 3.4211457 1.2252022 * 2.3124858 * 3.7204456 5.0688276 + 10 OXYG 1.3808279 * 2.7609338 * 2.7111642 * 0.9821121 * 3.9450909 + 11 CARB 0.0000000 3.3913314 3.0607110 1.9328279 * 2.5784025 * + 12 CARB 3.3913314 0.0000000 1.4068237 * 3.5142898 5.2627064 + 13 OXYG 3.0607110 1.4068237 * 0.0000000 3.6487924 4.6103672 + 14 HYDR 1.9328279 * 3.5142898 3.6487924 0.0000000 4.4390397 + 15 HYDR 2.5784025 * 5.2627064 4.6103672 4.4390397 0.0000000 + 16 HYDR 4.7096185 3.5267251 2.5455157 * 5.9305767 4.9523574 + 17 HYDR 4.5970177 6.1779269 5.2886539 6.5227576 2.4935281 * + 18 HYDR 5.3813391 5.5221577 4.5288310 7.0952535 4.3094952 + 19 HYDR 4.2338146 2.1245760 * 2.6294396 * 3.4327400 6.5564468 + 20 HYDR 5.0408014 2.1283519 * 3.3143485 4.3680206 7.2291547 + 21 HYDR 5.2119472 2.1407264 * 2.6162066 * 4.9129108 7.1550348 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690328 2.1507858 * 3.4011608 5.9267811 6.5714720 + 2 CARB 1.0835354 * 3.4065154 2.1519336 * 5.0023074 5.4693319 + 3 CARB 3.4132220 1.0845016 * 2.1626127 * 6.6864967 7.2409450 + 4 CARB 2.1681837 * 2.1623669 * 1.0851474 * 6.2939217 6.7649254 + 5 CARB 4.5082084 7.5600056 6.7522176 1.0945658 * 1.0902236 * + 6 CARB 3.4087036 3.4239814 3.9072441 4.5216681 5.2244258 + 7 CARB 2.1355501 * 3.8824777 3.4021822 3.9364146 4.5514812 + 8 OXYG 5.7974592 4.8208471 6.1030737 5.2885826 6.0498797 + 9 OXYG 3.9455481 6.0305077 5.5954491 3.1292269 2.6133948 * + 10 OXYG 4.9492469 5.7991162 6.1747352 3.0304066 4.0001316 + 11 CARB 4.7096185 4.5970177 5.3813391 4.2338146 5.0408014 + 12 CARB 3.5267251 6.1779269 5.5221577 2.1245760 * 2.1283519 * + 13 OXYG 2.5455157 * 5.2886539 4.5288310 2.6294396 * 3.3143485 + 14 HYDR 5.9305767 6.5227576 7.0952535 3.4327400 4.3680206 + 15 HYDR 4.9523574 2.4935281 * 4.3094952 6.5564468 7.2291547 + 16 HYDR 0.0000000 4.3165368 2.4996894 * 5.0000384 5.3519972 + 17 HYDR 4.3165368 0.0000000 2.4976411 * 7.7610534 8.3016185 + 18 HYDR 2.4996894 * 2.4976411 * 0.0000000 7.1527057 7.5529703 + 19 HYDR 5.0000384 7.7610534 7.1527057 0.0000000 1.7913081 * + 20 HYDR 5.3519972 8.3016185 7.5529703 1.7913081 * 0.0000000 + 21 HYDR 4.2764296 7.8358029 6.6941879 1.7659581 * 1.7892756 * + + 21 HYDR + + 1 CARB 6.3269566 + 2 CARB 4.6402351 + 3 CARB 6.7579261 + 4 CARB 6.0297685 + 5 CARB 1.0947706 * + 6 CARB 5.0209596 + 7 CARB 3.9955595 + 8 OXYG 6.3891739 + 9 OXYG 3.1552112 + 10 OXYG 4.2925243 + 11 CARB 5.2119472 + 12 CARB 2.1407264 * + 13 OXYG 2.6162066 * + 14 HYDR 4.9129108 + 15 HYDR 7.1550348 + 16 HYDR 4.2764296 + 17 HYDR 7.8358029 + 18 HYDR 6.6941879 + 19 HYDR 1.7659581 * + 20 HYDR 1.7892756 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4494.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4494.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448212083 -648.1448212083 0.004453852 0.001210460 0.000000000 1.000000000 25815050 595060 + 2 1 0 -648.1448517899 -0.0000305816 0.002006347 0.000731112 0.000000000 1.000000000 23819324 728921 + 3 2 0 -648.1448476321 0.0000041578 0.001136047 0.001203434 0.000000000 1.000000000 22456520 769799 + 4 3 0 -648.1448557681 -0.0000081359 0.000298520 0.000138300 0.000000000 1.000000000 21867931 786039 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464816372 -0.0016258692 0.004343112 0.001239333 25814932 595079 + 6 5 0 -648.1465109710 -0.0000293338 0.001997444 0.000681016 23810629 729395 + 7 6 0 -648.1465076953 0.0000032757 0.000987000 0.001090328 22432939 770654 + 8 7 0 -648.1465148530 -0.0000071578 0.000322500 0.000156489 21858994 786270 + 9 8 0 -648.1465151387 -0.0000002857 0.000048885 0.000030957 19925368 835432 + 10 9 0 -648.1465151501 -0.0000000114 0.000025341 0.000018293 18568586 865281 + 11 10 0 -648.1465151528 -0.0000000027 0.000009970 0.000009718 17330764 893875 + 12 11 0 -648.1465151534 -0.0000000007 0.000003690 0.000003529 15799098 927226 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 7.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465151534 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219903424 + TOTAL ELECTRON NUMBER = 94.0001665319 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 97.22 TOTAL CPU TIME = 4592.1 ( 76.5 MIN) + TOTAL WALL CLOCK TIME= 4595.2 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4592.3 ( 76.5 MIN) + TOTAL WALL CLOCK TIME= 4595.4 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 29.90 TOTAL CPU TIME = 4622.2 ( 77.0 MIN) + TOTAL WALL CLOCK TIME= 4625.4 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.95 TOTAL CPU TIME = 4625.1 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.3 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 34 ENERGY= -648.1465152 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000291 -0.0001096 -0.0002102 + 2 CARBON 6.0 -0.0000182 -0.0000059 0.0000128 + 3 CARBON 6.0 0.0000157 -0.0000202 0.0000871 + 4 CARBON 6.0 -0.0000372 0.0000274 -0.0000504 + 5 CARBON 6.0 -0.0000350 -0.0000363 0.0000234 + 6 CARBON 6.0 -0.0000020 0.0000234 -0.0000120 + 7 CARBON 6.0 0.0000490 -0.0000181 0.0000670 + 8 OXYGEN 8.0 -0.0000034 -0.0000010 -0.0000461 + 9 OXYGEN 8.0 0.0000009 0.0000774 -0.0000017 + 10 OXYGEN 8.0 0.0000198 -0.0000277 -0.0000515 + 11 CARBON 6.0 -0.0000531 0.0000483 0.0001984 + 12 CARBON 6.0 0.0000280 -0.0000067 -0.0000100 + 13 OXYGEN 8.0 -0.0000233 -0.0000231 -0.0000199 + 14 HYDROGEN 1.0 0.0000018 0.0000036 -0.0000117 + 15 HYDROGEN 1.0 0.0000249 0.0000358 0.0000453 + 16 HYDROGEN 1.0 0.0000064 -0.0000044 -0.0000118 + 17 HYDROGEN 1.0 -0.0000001 0.0000209 -0.0000027 + 18 HYDROGEN 1.0 0.0000301 -0.0000165 0.0000145 + 19 HYDROGEN 1.0 0.0000269 0.0000337 -0.0000523 + 20 HYDROGEN 1.0 0.0000070 -0.0000245 0.0000042 + 21 HYDROGEN 1.0 -0.0000090 0.0000238 0.0000278 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7013875 -0.0000241 + 2 SYM.CRD. 1.0765375 -0.0000003 + 3 SYM.CRD. 0.1359764 0.0000167 + 4 SYM.CRD. -0.8747745 0.0000080 + 5 SYM.CRD. 1.4579903 -0.0000091 + 6 SYM.CRD. -2.9212125 0.0000038 + 7 SYM.CRD. 0.8472958 0.0000312 + 8 SYM.CRD. 0.2407191 -0.0000531 + 9 SYM.CRD. 1.5163369 0.0000004 + 10 SYM.CRD. 0.8204781 0.0000056 + 11 SYM.CRD. 0.2648662 -0.0000005 + 12 SYM.CRD. -0.8957757 0.0000118 + 13 SYM.CRD. -3.0866724 0.0000393 + 14 SYM.CRD. 0.2020915 0.0000287 + 15 SYM.CRD. 1.3285293 -0.0000062 + 16 SYM.CRD. 1.6464117 0.0000276 + 17 SYM.CRD. 0.5134174 0.0000081 + 18 SYM.CRD. -0.6920347 -0.0000135 + 19 SYM.CRD. 0.1422667 -0.0000463 + 20 SYM.CRD. -1.6033798 0.0000204 + 21 SYM.CRD. -1.1460884 -0.0000248 + 22 SYM.CRD. -1.3190825 -0.0000556 + 23 SYM.CRD. -1.3501182 0.0000201 + 24 SYM.CRD. 0.9417620 0.0000299 + 25 SYM.CRD. -0.0849936 -0.0000147 + 26 SYM.CRD. -0.3141927 0.0000130 + 27 SYM.CRD. 2.6119758 0.0000003 + 28 SYM.CRD. 0.2441890 -0.0000628 + 29 SYM.CRD. -0.7786836 -0.0000039 + 30 SYM.CRD. -2.1537458 -0.0000415 + 31 SYM.CRD. -0.6147150 -0.0000060 + 32 SYM.CRD. -0.6421545 -0.0000299 + 33 SYM.CRD. 0.4965212 -0.0000073 + 34 SYM.CRD. -0.0041158 0.0000130 + 35 SYM.CRD. -0.6081034 -0.0000438 + 36 SYM.CRD. 0.5638223 -0.0000319 + 37 SYM.CRD. -0.0532356 -0.0000057 + 38 SYM.CRD. 0.2188010 0.0000026 + 39 SYM.CRD. 0.0094966 0.0000338 + 40 SYM.CRD. 0.1397099 0.0000231 + 41 SYM.CRD. 0.0629242 0.0000233 + 42 SYM.CRD. -0.4378549 -0.0000393 + 43 SYM.CRD. 0.1937469 -0.0000167 + 44 SYM.CRD. -0.0046197 -0.0000098 + 45 SYM.CRD. 0.1716119 0.0000114 + 46 SYM.CRD. 0.1211190 0.0000515 + 47 SYM.CRD. 0.0437217 -0.0000125 + 48 SYM.CRD. 1.0063323 -0.0000659 + 49 SYM.CRD. -0.1199737 -0.0000038 + 50 SYM.CRD. -0.3549717 -0.0000268 + 51 SYM.CRD. -0.6306207 -0.0000828 + 52 SYM.CRD. 0.4240298 -0.0000139 + 53 SYM.CRD. 0.5103613 0.0000353 + 54 SYM.CRD. -0.2208513 -0.0000002 + 55 SYM.CRD. 0.5506676 -0.0000570 + 56 SYM.CRD. 0.3521874 -0.0000405 + 57 SYM.CRD. 0.2718275 -0.0000150 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002088 RMS GRADIENT = 0.0000491 + + NSERCH: 34 E= -648.1465151534 GRAD. MAX= 0.0002088 R.M.S.= 0.0000491 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003780 + PREDICTED ENERGY CHANGE WAS -0.0000002604 RATIO= 1.452 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005491 + RADIUS OF STEP TAKEN= 0.00549 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000527 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890014325 -0.1919160886 0.3197869883 + CARBON 6.0 0.8080107729 2.0788676980 -0.6613228296 + CARBON 6.0 2.8388528887 0.9365855947 -0.0024328403 + CARBON 6.0 2.1952132035 2.0763835108 -0.5018916676 + CARBON 6.0 -3.6418830324 0.9487549252 -0.0848015326 + CARBON 6.0 0.6888173974 -0.2177633325 0.1554524798 + CARBON 6.0 0.0603854838 0.9461291557 -0.3331387353 + OXYGEN 8.0 0.6049540114 -2.4627508851 1.0151865132 + OXYGEN 8.0 -1.9199491893 1.0809515949 1.6476660274 + OXYGEN 8.0 -1.3200229407 -1.5647987931 0.2041732923 + CARBON 6.0 0.0251391840 -1.4918657879 0.5072818897 + CARBON 6.0 -2.2530044753 1.0195870077 0.4701862845 + OXYGEN 8.0 -1.3238212677 1.0286678699 -0.5860228295 + HYDROGEN 1.0 -1.6569788537 -2.4435833024 0.4848015215 + HYDROGEN 1.0 2.5637426135 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636908 2.9488490965 -1.0398661425 + HYDROGEN 1.0 3.9150172441 0.9285641591 0.1315432773 + HYDROGEN 1.0 2.7681346075 2.9609860914 -0.7603225472 + HYDROGEN 1.0 -3.7528644244 0.0215790267 -0.6558861788 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672580 + HYDROGEN 1.0 -3.8213474940 1.7824220978 -0.7712988251 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480086 1.0837596 + 2 STRETCH 1 6 2.6645734 1.4100316 + 3 STRETCH 1 3 2.6318252 1.3927020 + 4 STRETCH 2 7 2.6386862 1.3963327 + 5 STRETCH 2 4 2.6386930 1.3963363 + 6 STRETCH 2 16 2.0475901 1.0835381 + 7 STRETCH 3 4 2.6475529 1.4010248 + 8 STRETCH 3 17 2.0494108 1.0845016 + 9 STRETCH 4 18 2.0506332 1.0851485 + 10 STRETCH 5 20 2.0602334 1.0902286 + 11 STRETCH 5 12 2.8295530 1.4973351 + 12 STRETCH 5 21 2.0687857 1.0947543 + 13 STRETCH 5 19 2.0684600 1.0945820 + 14 STRETCH 6 11 2.7949998 1.4790503 + 15 STRETCH 6 7 2.6646435 1.4100687 + 16 STRETCH 7 13 2.6636365 1.4095359 + 17 STRETCH 8 11 2.3426279 1.2396654 + 18 STRETCH 9 12 2.3153192 1.2252143 + 19 STRETCH 10 14 1.8559319 0.9821170 + 20 STRETCH 10 11 2.6093655 1.3808169 + 21 STRETCH 12 13 2.6584365 1.4067841 + 22 BEND 1 3 17 2.0940493 119.9801893 + 23 BEND 1 3 4 2.0878741 119.6263765 + 24 BEND 1 6 11 2.0193388 115.6995913 + 25 BEND 1 6 7 2.0576133 117.8925605 + 26 BEND 2 7 13 2.0220887 115.8571506 + 27 BEND 2 4 3 2.0927246 119.9042862 + 28 BEND 2 7 6 2.1087883 120.8246712 + 29 BEND 2 4 18 2.0896330 119.7271498 + 30 BEND 3 1 6 2.1206278 121.5030204 + 31 BEND 3 1 15 2.1123388 121.0280965 + 32 BEND 3 4 18 2.1008088 120.3674802 + 33 BEND 4 3 17 2.1012588 120.3932621 + 34 BEND 4 2 16 2.1190017 121.4098551 + 35 BEND 4 2 7 2.0986026 120.2410738 + 36 BEND 5 12 13 1.9120638 109.5531840 + 37 BEND 5 12 9 2.2277704 127.6418433 + 38 BEND 6 11 8 2.1678949 124.2112264 + 39 BEND 6 7 13 2.1509660 123.2412720 + 40 BEND 6 1 15 2.0502144 117.4686332 + 41 BEND 6 11 10 2.0157493 115.4939275 + 42 BEND 7 13 12 2.1101185 120.9008824 + 43 BEND 7 6 11 2.2061738 126.4044463 + 44 BEND 7 2 16 2.0655805 118.3490434 + 45 BEND 8 11 10 2.0992658 120.2790698 + 46 BEND 9 12 13 2.1432253 122.7977639 + 47 BEND 11 10 14 1.8952281 108.5885723 + 48 BEND 12 5 19 1.9044530 109.1171211 + 49 BEND 12 5 21 1.9267247 110.3931911 + 50 BEND 12 5 20 1.9141460 109.6724885 + 51 BEND 19 5 21 1.8768026 107.5328701 + 52 BEND 19 5 20 1.9223837 110.1444710 + 53 BEND 20 5 21 1.9190065 109.9509751 + 54 TORSION 1 6 7 13 3.1000448 177.6194831 + 55 TORSION 1 3 4 18 -3.1376056 -179.7715597 + 56 TORSION 1 6 7 2 0.0164468 0.9423318 + 57 TORSION 1 3 4 2 0.0106147 0.6081764 + 58 TORSION 1 6 11 10 -3.0193764 -172.9975235 + 59 TORSION 1 6 11 8 0.0969756 5.5562946 + 60 TORSION 2 7 6 11 -3.1128812 -178.3549524 + 61 TORSION 2 4 3 17 -3.1336120 -179.5427397 + 62 TORSION 2 7 13 12 -1.9858597 -113.7813798 + 63 TORSION 3 1 6 7 -0.0133002 -0.7620451 + 64 TORSION 3 4 2 16 3.1352003 179.6337452 + 65 TORSION 3 4 2 7 -0.0074663 -0.4277853 + 66 TORSION 3 1 6 11 3.1173376 178.6102900 + 67 TORSION 4 2 7 13 -3.0940350 -177.2751497 + 68 TORSION 4 3 1 15 3.1382877 179.8106405 + 69 TORSION 4 2 7 6 -0.0063396 -0.3632331 + 70 TORSION 4 3 1 6 -0.0000502 -0.0028768 + 71 TORSION 5 12 13 7 -3.0214938 -173.1188417 + 72 TORSION 6 11 10 14 -3.1337422 -179.5502020 + 73 TORSION 6 7 13 12 1.2110732 69.3893813 + 74 TORSION 6 7 2 16 3.1342116 179.5770969 + 75 TORSION 6 1 3 17 -3.1390199 -179.8525923 + 76 TORSION 7 6 11 10 0.1101864 6.3132168 + 77 TORSION 7 6 11 8 -3.0566469 -175.1329651 + 78 TORSION 7 2 4 18 3.1407113 179.9495038 + 79 TORSION 7 6 1 15 3.1314359 179.4180590 + 80 TORSION 7 13 12 9 0.1359590 7.7898745 + 81 TORSION 8 11 10 14 0.0320209 1.8346603 + 82 TORSION 9 12 5 19 -2.0902296 -119.7613360 + 83 TORSION 9 12 5 21 2.1339847 122.2683163 + 84 TORSION 9 12 5 20 0.0169162 0.9692255 + 85 TORSION 11 6 1 15 -0.0211116 -1.2096060 + 86 TORSION 11 6 7 13 -0.0292832 -1.6778010 + 87 TORSION 13 12 5 19 1.0681995 61.2033236 + 88 TORSION 13 12 5 21 -0.9907715 -56.7670241 + 89 TORSION 13 12 5 20 -3.1078400 -178.0661149 + 90 TORSION 13 7 2 16 0.0465162 2.6651803 + 91 TORSION 15 1 3 17 -0.0006820 -0.0390750 + 92 TORSION 16 2 4 18 0.0001926 0.0110342 + 93 TORSION 17 3 4 18 0.0013531 0.0775242 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856727 * 1.3927020 * 2.4148747 * 5.8572911 + 2 CARB 2.7856727 * 0.0000000 2.4214178 * 1.3963363 * 4.6272115 + 3 CARB 1.3927020 * 2.4214178 * 0.0000000 1.4010248 * 6.4812708 + 4 CARB 2.4148747 * 1.3963363 * 1.4010248 * 0.0000000 5.9596311 + 5 CARB 5.8572911 4.6272115 6.4812708 5.9596311 0.0000000 + 6 CARB 1.4100316 * 2.4404596 * 2.4454247 * 2.8221338 * 4.4914867 + 7 CARB 2.4159349 * 1.3963327 * 2.7980955 * 2.4214545 * 3.7105890 + 8 OXYG 2.8004764 * 4.8454324 4.1930111 5.0432323 5.5573348 + 9 OXYG 4.4107981 3.7106646 5.0388357 4.7482675 2.4462167 * + 10 OXYG 3.6769037 4.3074257 4.8575568 5.1101489 3.4340200 + 11 CARB 2.4463342 * 3.8377940 3.7515557 4.2965167 4.4445747 + 12 CARB 4.5103631 3.4310644 5.1144178 4.6742267 1.4973351 * + 13 OXYG 3.7359972 2.3776664 * 4.2043921 3.6726543 2.3729769 * + 14 HYDR 4.3737402 5.2765839 5.6458341 6.0202199 3.9714293 + 15 HYDR 1.0837596 * 3.8691994 2.1610581 * 3.4055836 6.5785235 + 16 HYDR 3.8689401 1.0835381 * 3.4131151 2.1681356 * 4.5089128 + 17 HYDR 2.1506384 * 3.4066588 1.0845016 * 2.1625113 * 7.5600234 + 18 HYDR 3.4012719 2.1517480 * 2.1627749 * 1.0851485 * 6.7523129 + 19 HYDR 5.9266276 5.0034037 6.6869257 6.2948839 1.0945820 * + 20 HYDR 6.5715837 5.4692181 7.2410358 6.7649368 1.0902286 * + 21 HYDR 6.3261919 4.6401436 6.7575782 6.0297592 1.0947543 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100316 * 2.4159349 * 2.8004764 * 4.4107981 3.6769037 + 2 CARB 2.4404596 * 1.3963327 * 4.8454324 3.7106646 4.3074257 + 3 CARB 2.4454247 * 2.7980955 * 4.1930111 5.0388357 4.8575568 + 4 CARB 2.8221338 * 2.4214545 * 5.0432323 4.7482675 5.1101489 + 5 CARB 4.4914867 3.7105890 5.5573348 2.4462167 * 3.4340200 + 6 CARB 0.0000000 1.4100687 * 2.4054407 * 3.2739922 2.4191564 * + 7 CARB 1.4100687 * 0.0000000 3.7060760 2.8041915 * 2.9153029 * + 8 OXYG 2.4054407 * 3.7060760 0.0000000 4.3969300 2.2736747 * + 9 OXYG 3.2739922 2.8041915 * 4.3969300 0.0000000 3.0730405 + 10 OXYG 2.4191564 * 2.9153029 * 2.2736747 * 3.0730405 0.0000000 + 11 CARB 1.4790503 * 2.5790247 * 1.2396654 * 3.4209990 1.3808169 * + 12 CARB 3.2069314 2.4500001 * 4.5378000 1.2252143 * 2.7604832 * + 13 OXYG 2.4807440 * 1.4095359 * 4.2981450 2.3124593 * 2.7111794 * + 14 HYDR 3.2504623 3.8869676 2.3233631 * 3.7207195 0.9821170 * + 15 HYDR 2.1383331 * 3.3877964 2.4137730 * 5.0686995 3.9449657 + 16 HYDR 3.4087477 2.1355682 * 5.7975203 3.9461612 4.9493101 + 17 HYDR 3.4238872 3.8825795 4.8206184 6.0306454 5.7989464 + 18 HYDR 3.9072563 3.4020640 6.1031718 5.5956294 6.1746266 + 19 HYDR 4.5215144 3.9369828 5.2872451 3.1286101 3.0290287 + 20 HYDR 5.2245749 4.5514370 6.0503181 2.6132839 * 4.0006282 + 21 HYDR 5.0200794 3.9948994 6.3878923 3.1557515 4.2909274 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463342 * 4.5103631 3.7359972 4.3737402 1.0837596 * + 2 CARB 3.8377940 3.4310644 2.3776664 * 5.2765839 3.8691994 + 3 CARB 3.7515557 5.1144178 4.2043921 5.6458341 2.1610581 * + 4 CARB 4.2965167 4.6742267 3.6726543 6.0202199 3.4055836 + 5 CARB 4.4445747 1.4973351 * 2.3729769 * 3.9714293 6.5785235 + 6 CARB 1.4790503 * 3.2069314 2.4807440 * 3.2504623 2.1383331 * + 7 CARB 2.5790247 * 2.4500001 * 1.4095359 * 3.8869676 3.3877964 + 8 OXYG 1.2396654 * 4.5378000 4.2981450 2.3233631 * 2.4137730 * + 9 OXYG 3.4209990 1.2252143 * 2.3124593 * 3.7207195 5.0686995 + 10 OXYG 1.3808169 * 2.7604832 * 2.7111794 * 0.9821170 * 3.9449657 + 11 CARB 0.0000000 3.3909748 3.0607351 1.9328199 * 2.5782913 * + 12 CARB 3.3909748 0.0000000 1.4067841 * 3.5141156 5.2624276 + 13 OXYG 3.0607351 1.4067841 * 0.0000000 3.6488611 4.6102993 + 14 HYDR 1.9328199 * 3.5141156 3.6488611 0.0000000 4.4388812 + 15 HYDR 2.5782913 * 5.2624276 4.6102993 4.4388812 0.0000000 + 16 HYDR 4.7096676 3.5273319 2.5456421 * 5.9306757 4.9522713 + 17 HYDR 4.5968263 6.1779816 5.2887003 6.5225233 2.4932840 * + 18 HYDR 5.3813321 5.5222296 4.5286131 7.0951627 4.3096838 + 19 HYDR 4.2328225 2.1245327 * 2.6304675 * 3.4308789 6.5558908 + 20 HYDR 5.0411703 2.1283112 * 3.3143010 4.3689892 7.2292687 + 21 HYDR 5.2106803 2.1407715 * 2.6153604 * 4.9113543 7.1540920 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689401 2.1506384 * 3.4012719 5.9266276 6.5715837 + 2 CARB 1.0835381 * 3.4066588 2.1517480 * 5.0034037 5.4692181 + 3 CARB 3.4131151 1.0845016 * 2.1627749 * 6.6869257 7.2410358 + 4 CARB 2.1681356 * 2.1625113 * 1.0851485 * 6.2948839 6.7649368 + 5 CARB 4.5089128 7.5600234 6.7523129 1.0945820 * 1.0902286 * + 6 CARB 3.4087477 3.4238872 3.9072563 4.5215144 5.2245749 + 7 CARB 2.1355682 * 3.8825795 3.4020640 3.9369828 4.5514370 + 8 OXYG 5.7975203 4.8206184 6.1031718 5.2872451 6.0503181 + 9 OXYG 3.9461612 6.0306454 5.5956294 3.1286101 2.6132839 * + 10 OXYG 4.9493101 5.7989464 6.1746266 3.0290287 4.0006282 + 11 CARB 4.7096676 4.5968263 5.3813321 4.2328225 5.0411703 + 12 CARB 3.5273319 6.1779816 5.5222296 2.1245327 * 2.1283112 * + 13 OXYG 2.5456421 * 5.2887003 4.5286131 2.6304675 * 3.3143010 + 14 HYDR 5.9306757 6.5225233 7.0951627 3.4308789 4.3689892 + 15 HYDR 4.9522713 2.4932840 * 4.3096838 6.5558908 7.2292687 + 16 HYDR 0.0000000 4.3166212 2.4991838 * 5.0017981 5.3520569 + 17 HYDR 4.3166212 0.0000000 2.4983001 * 7.7613837 8.3016667 + 18 HYDR 2.4991838 * 2.4983001 * 0.0000000 7.1536319 7.5526340 + 19 HYDR 5.0017981 7.7613837 7.1536319 0.0000000 1.7912723 * + 20 HYDR 5.3520569 8.3016667 7.5526340 1.7912723 * 0.0000000 + 21 HYDR 4.2769157 7.8355304 6.6940577 1.7659497 * 1.7892988 * + + 21 HYDR + + 1 CARB 6.3261919 + 2 CARB 4.6401436 + 3 CARB 6.7575782 + 4 CARB 6.0297592 + 5 CARB 1.0947543 * + 6 CARB 5.0200794 + 7 CARB 3.9948994 + 8 OXYG 6.3878923 + 9 OXYG 3.1557515 + 10 OXYG 4.2909274 + 11 CARB 5.2106803 + 12 CARB 2.1407715 * + 13 OXYG 2.6153604 * + 14 HYDR 4.9113543 + 15 HYDR 7.1540920 + 16 HYDR 4.2769157 + 17 HYDR 7.8355304 + 18 HYDR 6.6940577 + 19 HYDR 1.7659497 * + 20 HYDR 1.7892988 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4625.2 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.3 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4625.2 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.4 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448207765 -648.1448207765 0.004444685 0.001211866 0.000000000 1.000000000 25815717 595043 + 2 1 0 -648.1448512344 -0.0000304580 0.002001997 0.000728881 0.000000000 1.000000000 23821049 728886 + 3 2 0 -648.1448470857 0.0000041487 0.001135397 0.001199943 0.000000000 1.000000000 22456692 769815 + 4 3 0 -648.1448551918 -0.0000081061 0.000298276 0.000137721 0.000000000 1.000000000 21868415 786055 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464820126 -0.0016268208 0.004347676 0.001239567 25815613 595061 + 6 5 0 -648.1465113286 -0.0000293159 0.001997431 0.000681299 23811210 729398 + 7 6 0 -648.1465080630 0.0000032656 0.000986413 0.001088990 22433960 770637 + 8 7 0 -648.1465152167 -0.0000071537 0.000322680 0.000156456 21860444 786235 + 9 8 0 -648.1465155030 -0.0000002863 0.000048836 0.000030884 19925546 835425 + 10 9 0 -648.1465155143 -0.0000000113 0.000025300 0.000018264 18567359 865291 + 11 10 0 -648.1465155170 -0.0000000027 0.000009963 0.000009711 17331710 893865 + 12 11 0 -648.1465155177 -0.0000000007 0.000003693 0.000003530 15799430 927216 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 94.1 SECONDS ( 7.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465155177 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220318031 + TOTAL ELECTRON NUMBER = 94.0001628639 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 97.78 TOTAL CPU TIME = 4723.0 ( 78.7 MIN) + TOTAL WALL CLOCK TIME= 4726.2 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 4723.1 ( 78.7 MIN) + TOTAL WALL CLOCK TIME= 4726.4 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.11 TOTAL CPU TIME = 4753.2 ( 79.2 MIN) + TOTAL WALL CLOCK TIME= 4756.6 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.95 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 35 ENERGY= -648.1465155 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000435 -0.0001287 -0.0002439 + 2 CARBON 6.0 -0.0000693 -0.0000268 0.0000426 + 3 CARBON 6.0 0.0000031 0.0000804 0.0000485 + 4 CARBON 6.0 0.0000545 -0.0000392 -0.0000195 + 5 CARBON 6.0 -0.0000191 -0.0000278 0.0000313 + 6 CARBON 6.0 0.0000330 -0.0000251 0.0000330 + 7 CARBON 6.0 0.0000038 0.0000459 0.0000252 + 8 OXYGEN 8.0 -0.0000065 -0.0000021 -0.0000402 + 9 OXYGEN 8.0 -0.0000029 0.0000950 0.0000097 + 10 OXYGEN 8.0 0.0000293 -0.0000132 -0.0000308 + 11 CARBON 6.0 -0.0000599 0.0000575 0.0001844 + 12 CARBON 6.0 0.0000374 -0.0000608 -0.0000458 + 13 OXYGEN 8.0 -0.0000066 -0.0000073 0.0000076 + 14 HYDROGEN 1.0 0.0000037 -0.0000070 -0.0000261 + 15 HYDROGEN 1.0 0.0000162 0.0000321 0.0000559 + 16 HYDROGEN 1.0 0.0000193 -0.0000018 -0.0000280 + 17 HYDROGEN 1.0 -0.0000023 -0.0000137 0.0000161 + 18 HYDROGEN 1.0 -0.0000078 0.0000051 0.0000025 + 19 HYDROGEN 1.0 0.0000219 0.0000321 -0.0000503 + 20 HYDROGEN 1.0 0.0000067 -0.0000145 0.0000044 + 21 HYDROGEN 1.0 -0.0000109 0.0000200 0.0000235 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7012108 -0.0000291 + 2 SYM.CRD. 1.0764996 -0.0000024 + 3 SYM.CRD. 0.1362735 0.0000184 + 4 SYM.CRD. -0.8743796 0.0000233 + 5 SYM.CRD. 1.4580609 -0.0000122 + 6 SYM.CRD. -2.9210544 0.0000145 + 7 SYM.CRD. 0.8473861 0.0000224 + 8 SYM.CRD. 0.2413816 -0.0000419 + 9 SYM.CRD. 1.5163347 -0.0000046 + 10 SYM.CRD. 0.8204360 -0.0000079 + 11 SYM.CRD. 0.2647623 -0.0000117 + 12 SYM.CRD. -0.8955790 0.0000302 + 13 SYM.CRD. -3.0866755 0.0000233 + 14 SYM.CRD. 0.2019657 0.0000147 + 15 SYM.CRD. 1.3286723 0.0000078 + 16 SYM.CRD. 1.6461095 -0.0000145 + 17 SYM.CRD. 0.5134524 0.0000152 + 18 SYM.CRD. -0.6920540 0.0000032 + 19 SYM.CRD. 0.1429375 -0.0000460 + 20 SYM.CRD. -1.6036608 0.0000085 + 21 SYM.CRD. -1.1458492 -0.0000246 + 22 SYM.CRD. -1.3192552 -0.0000674 + 23 SYM.CRD. -1.3500815 0.0000303 + 24 SYM.CRD. 0.9413065 0.0000194 + 25 SYM.CRD. -0.0849101 -0.0000122 + 26 SYM.CRD. -0.3142045 0.0000164 + 27 SYM.CRD. 2.6121044 0.0000066 + 28 SYM.CRD. 0.2456079 -0.0000550 + 29 SYM.CRD. -0.7776874 0.0000095 + 30 SYM.CRD. -2.1538425 -0.0000544 + 31 SYM.CRD. -0.6153983 -0.0000041 + 32 SYM.CRD. -0.6412501 -0.0000310 + 33 SYM.CRD. 0.4968618 -0.0000093 + 34 SYM.CRD. -0.0037945 -0.0000144 + 35 SYM.CRD. -0.6071000 -0.0000134 + 36 SYM.CRD. 0.5645624 -0.0000138 + 37 SYM.CRD. -0.0529501 -0.0000049 + 38 SYM.CRD. 0.2189153 -0.0000130 + 39 SYM.CRD. 0.0095772 0.0000501 + 40 SYM.CRD. 0.1395829 0.0000271 + 41 SYM.CRD. 0.0628843 -0.0000376 + 42 SYM.CRD. -0.4376458 -0.0000231 + 43 SYM.CRD. 0.1936027 -0.0000811 + 44 SYM.CRD. -0.0046896 -0.0000193 + 45 SYM.CRD. 0.1716200 0.0000285 + 46 SYM.CRD. 0.1209368 -0.0000065 + 47 SYM.CRD. 0.0437877 0.0000066 + 48 SYM.CRD. 1.0060252 -0.0000619 + 49 SYM.CRD. -0.1198531 -0.0000224 + 50 SYM.CRD. -0.3549675 -0.0000339 + 51 SYM.CRD. -0.6305099 -0.0000826 + 52 SYM.CRD. 0.4237099 -0.0000065 + 53 SYM.CRD. 0.5103565 0.0000431 + 54 SYM.CRD. -0.2209224 -0.0000130 + 55 SYM.CRD. 0.5506778 -0.0000563 + 56 SYM.CRD. 0.3523315 -0.0000372 + 57 SYM.CRD. 0.2714925 -0.0000284 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002428 RMS GRADIENT = 0.0000533 + + NSERCH: 35 E= -648.1465155177 GRAD. MAX= 0.0002428 R.M.S.= 0.0000533 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003642 + PREDICTED ENERGY CHANGE WAS -0.0000002454 RATIO= 1.485 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006555 + RADIUS OF STEP TAKEN= 0.00655 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000787 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889497894 -0.1918667646 0.3198608480 + CARBON 6.0 0.8081631980 2.0788778322 -0.6613366798 + CARBON 6.0 2.8389625308 0.9365396918 -0.0024665746 + CARBON 6.0 2.1954247925 2.0762844646 -0.5019489105 + CARBON 6.0 -3.6418402273 0.9483005695 -0.0847903170 + CARBON 6.0 0.6887871991 -0.2176572573 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904832 -0.3331596641 + OXYGEN 8.0 0.6048331313 -2.4627281871 1.0150429137 + OXYGEN 8.0 -1.9200182384 1.0808062679 1.6476912358 + OXYGEN 8.0 -1.3201558759 -1.5645181731 0.2043549602 + CARBON 6.0 0.0251002600 -1.4917840317 0.5071261192 + CARBON 6.0 -2.2530126898 1.0193569385 0.4701980605 + OXYGEN 8.0 -1.3237773795 1.0289727276 -0.5859729089 + HYDROGEN 1.0 -1.6569770866 -2.4435146088 0.4844690755 + HYDROGEN 1.0 2.5634511822 -1.0869080241 0.7049596122 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631487 + HYDROGEN 1.0 3.9151054625 0.9281230649 0.1316597803 + HYDROGEN 1.0 2.7680288879 2.9610339323 -0.7605874398 + HYDROGEN 1.0 -3.7534175423 0.0198335424 -0.6536993382 + HYDROGEN 1.0 -4.3648829722 0.9779350681 0.7306550118 + HYDROGEN 1.0 -3.8207595764 1.7804754659 -0.7731995047 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480232 1.0837673 + 2 STRETCH 1 6 2.6645310 1.4100092 + 3 STRETCH 1 3 2.6318905 1.3927366 + 4 STRETCH 2 7 2.6386273 1.3963016 + 5 STRETCH 2 4 2.6387951 1.3963903 + 6 STRETCH 2 16 2.0475978 1.0835422 + 7 STRETCH 3 4 2.6473986 1.4009431 + 8 STRETCH 3 17 2.0494114 1.0845019 + 9 STRETCH 4 18 2.0506365 1.0851502 + 10 STRETCH 5 20 2.0602521 1.0902386 + 11 STRETCH 5 12 2.8294840 1.4972986 + 12 STRETCH 5 21 2.0687403 1.0947303 + 13 STRETCH 5 19 2.0685017 1.0946040 + 14 STRETCH 6 11 2.7949431 1.4790203 + 15 STRETCH 6 7 2.6647852 1.4101437 + 16 STRETCH 7 13 2.6635069 1.4094673 + 17 STRETCH 8 11 2.3426523 1.2396783 + 18 STRETCH 9 12 2.3153204 1.2252149 + 19 STRETCH 10 14 1.8559256 0.9821136 + 20 STRETCH 10 11 2.6093788 1.3808239 + 21 STRETCH 12 13 2.6584542 1.4067935 + 22 BEND 1 3 17 2.0937670 119.9640104 + 23 BEND 1 3 4 2.0878139 119.6229224 + 24 BEND 1 6 11 2.0193374 115.6995105 + 25 BEND 1 6 7 2.0576245 117.8932012 + 26 BEND 2 7 13 2.0221609 115.8612840 + 27 BEND 2 4 3 2.0927377 119.9050352 + 28 BEND 2 7 6 2.1086586 120.8172357 + 29 BEND 2 4 18 2.0892109 119.7029690 + 30 BEND 3 1 6 2.1206975 121.5070166 + 31 BEND 3 1 15 2.1124796 121.0361638 + 32 BEND 3 4 18 2.1012178 120.3909132 + 33 BEND 4 3 17 2.1016017 120.4129067 + 34 BEND 4 2 16 2.1188637 121.4019470 + 35 BEND 4 2 7 2.0986986 120.2465709 + 36 BEND 5 12 13 1.9121132 109.5560153 + 37 BEND 5 12 9 2.2277382 127.6399957 + 38 BEND 6 11 8 2.1679249 124.2129444 + 39 BEND 6 7 13 2.1510281 123.2448305 + 40 BEND 6 1 15 2.0500036 117.4565555 + 41 BEND 6 11 10 2.0157626 115.4946869 + 42 BEND 7 13 12 2.1101731 120.9040153 + 43 BEND 7 6 11 2.2061614 126.4037369 + 44 BEND 7 2 16 2.0656222 118.3514351 + 45 BEND 8 11 10 2.0992333 120.2772066 + 46 BEND 9 12 13 2.1432033 122.7965041 + 47 BEND 11 10 14 1.8951820 108.5859303 + 48 BEND 12 5 19 1.9043993 109.1140429 + 49 BEND 12 5 21 1.9268814 110.4021692 + 50 BEND 12 5 20 1.9141283 109.6714721 + 51 BEND 19 5 21 1.8768475 107.5354388 + 52 BEND 19 5 20 1.9221762 110.1325829 + 53 BEND 20 5 21 1.9190828 109.9553423 + 54 TORSION 1 6 7 13 3.1001239 177.6240157 + 55 TORSION 1 3 4 18 -3.1376169 -179.7722049 + 56 TORSION 1 6 7 2 0.0164271 0.9412028 + 57 TORSION 1 3 4 2 0.0106015 0.6074234 + 58 TORSION 1 6 11 10 -3.0196797 -173.0149037 + 59 TORSION 1 6 11 8 0.0971679 5.5673091 + 60 TORSION 2 7 6 11 -3.1126342 -178.3408054 + 61 TORSION 2 4 3 17 -3.1335358 -179.5383770 + 62 TORSION 2 7 13 12 -1.9863910 -113.8118220 + 63 TORSION 3 1 6 7 -0.0133554 -0.7652069 + 64 TORSION 3 4 2 16 3.1354665 179.6489944 + 65 TORSION 3 4 2 7 -0.0075258 -0.4311963 + 66 TORSION 3 1 6 11 3.1170442 178.5934784 + 67 TORSION 4 2 7 13 -3.0940512 -177.2760736 + 68 TORSION 4 3 1 15 3.1382673 179.8094696 + 69 TORSION 4 2 7 6 -0.0062636 -0.3588785 + 70 TORSION 4 3 1 6 0.0000208 0.0011920 + 71 TORSION 5 12 13 7 -3.0211146 -173.0971141 + 72 TORSION 6 11 10 14 -3.1341550 -179.5738519 + 73 TORSION 6 7 13 12 1.2104538 69.3538933 + 74 TORSION 6 7 2 16 3.1339716 179.5633471 + 75 TORSION 6 1 3 17 -3.1390387 -179.8536706 + 76 TORSION 7 6 11 10 0.1096216 6.2808578 + 77 TORSION 7 6 11 8 -3.0567161 -175.1369293 + 78 TORSION 7 2 4 18 3.1406468 179.9458045 + 79 TORSION 7 6 1 15 3.1314684 179.4199217 + 80 TORSION 7 13 12 9 0.1366394 7.8288612 + 81 TORSION 8 11 10 14 0.0311326 1.7837667 + 82 TORSION 9 12 5 19 -2.0877182 -119.6174429 + 83 TORSION 9 12 5 21 2.1363815 122.4056440 + 84 TORSION 9 12 5 20 0.0191286 1.0959860 + 85 TORSION 11 6 1 15 -0.0213173 -1.2213930 + 86 TORSION 11 6 7 13 -0.0289374 -1.6579924 + 87 TORSION 13 12 5 19 1.0710305 61.3655280 + 88 TORSION 13 12 5 21 -0.9880551 -56.6113852 + 89 TORSION 13 12 5 20 -3.1053080 -177.9210431 + 90 TORSION 13 7 2 16 0.0461841 2.6461520 + 91 TORSION 15 1 3 17 -0.0007923 -0.0453930 + 92 TORSION 16 2 4 18 0.0004537 0.0259952 + 93 TORSION 17 3 4 18 0.0014311 0.0819947 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855778 * 1.3927366 * 2.4147915 * 5.8571049 + 2 CARB 2.7855778 * 0.0000000 2.4214029 * 1.3963903 * 4.6274335 + 3 CARB 1.3927366 * 2.4214029 * 0.0000000 1.4009431 * 6.4813363 + 4 CARB 2.4147915 * 1.3963903 * 1.4009431 * 0.0000000 5.9598684 + 5 CARB 5.8571049 4.6274335 6.4813363 5.9598684 0.0000000 + 6 CARB 1.4100092 * 2.4404080 * 2.4454829 * 2.8221270 * 4.4912742 + 7 CARB 2.4159881 * 1.3963016 * 2.7982250 * 2.4215411 * 3.7105265 + 8 OXYG 2.8004807 * 4.8453872 4.1930516 5.0432016 5.5568863 + 9 OXYG 4.4107431 3.7108935 5.0390209 4.7485578 2.4461646 * + 10 OXYG 3.6768893 4.3073772 4.8576055 5.1101484 3.4333775 + 11 CARB 2.4462886 * 3.8377232 3.7515679 4.2964699 4.4441906 + 12 CARB 4.5102442 3.4312903 5.1145364 4.6744798 1.4972986 * + 13 OXYG 3.7359993 2.3776356 * 4.2044532 3.6726974 2.3729954 * + 14 HYDR 4.3736692 5.2765349 5.6458256 6.0201831 3.9709128 + 15 HYDR 1.0837673 * 3.8691086 2.1611800 * 3.4055629 6.5781016 + 16 HYDR 3.8688522 1.0835422 * 3.4130415 2.1681057 * 4.5094727 + 17 HYDR 2.1504979 * 3.4067830 1.0845019 * 2.1626456 * 7.5600718 + 18 HYDR 3.4013673 2.1515398 * 2.1629507 * 1.0851502 * 6.7523492 + 19 HYDR 5.9267101 5.0047718 6.6875952 6.2960896 1.0946040 * + 20 HYDR 6.5718449 5.4690148 7.2411719 6.7648593 1.0902386 * + 21 HYDR 6.3253126 4.6398797 6.7570819 6.0295567 1.0947303 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100092 * 2.4159881 * 2.8004807 * 4.4107431 3.6768893 + 2 CARB 2.4404080 * 1.3963016 * 4.8453872 3.7108935 4.3073772 + 3 CARB 2.4454829 * 2.7982250 * 4.1930516 5.0390209 4.8576055 + 4 CARB 2.8221270 * 2.4215411 * 5.0432016 4.7485578 5.1101484 + 5 CARB 4.4912742 3.7105265 5.5568863 2.4461646 * 3.4333775 + 6 CARB 0.0000000 1.4101437 * 2.4054435 * 3.2739008 2.4191467 * + 7 CARB 1.4101437 * 0.0000000 3.7061443 2.8042429 * 2.9152902 * + 8 OXYG 2.4054435 * 3.7061443 0.0000000 4.3967891 2.2736708 * + 9 OXYG 3.2739008 2.8042429 * 4.3967891 0.0000000 3.0725878 + 10 OXYG 2.4191467 * 2.9152902 * 2.2736708 * 3.0725878 0.0000000 + 11 CARB 1.4790203 * 2.5790562 * 1.2396783 * 3.4209057 1.3808239 * + 12 CARB 3.2067754 2.4499865 * 4.5375164 1.2252149 * 2.7599466 * + 13 OXYG 2.4807913 * 1.4094673 * 4.2982282 2.3124544 * 2.7112407 * + 14 HYDR 3.2504236 3.8869725 2.3232872 * 3.7206336 0.9821136 * + 15 HYDR 2.1381856 * 3.3877771 2.4135487 * 5.0684540 3.9447586 + 16 HYDR 3.4087526 2.1355697 * 5.7975468 3.9467041 4.9493569 + 17 HYDR 3.4238154 3.8827078 4.8203880 6.0307821 5.7988366 + 18 HYDR 3.9072484 3.4019605 6.1032348 5.5957884 6.1745437 + 19 HYDR 4.5215520 3.9377655 5.2860347 3.1278451 3.0277368 + 20 HYDR 5.2249206 4.5514298 6.0512080 2.6132167 * 4.0014277 + 21 HYDR 5.0190716 3.9940730 6.3865843 3.1564326 4.2892440 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462886 * 4.5102442 3.7359993 4.3736692 1.0837673 * + 2 CARB 3.8377232 3.4312903 2.3776356 * 5.2765349 3.8691086 + 3 CARB 3.7515679 5.1145364 4.2044532 5.6458256 2.1611800 * + 4 CARB 4.2964699 4.6744798 3.6726974 6.0201831 3.4055629 + 5 CARB 4.4441906 1.4972986 * 2.3729954 * 3.9709128 6.5781016 + 6 CARB 1.4790203 * 3.2067754 2.4807913 * 3.2504236 2.1381856 * + 7 CARB 2.5790562 * 2.4499865 * 1.4094673 * 3.8869725 3.3877771 + 8 OXYG 1.2396783 * 4.5375164 4.2982282 2.3232872 * 2.4135487 * + 9 OXYG 3.4209057 1.2252149 * 2.3124544 * 3.7206336 5.0684540 + 10 OXYG 1.3808239 * 2.7599466 * 2.7112407 * 0.9821136 * 3.9447586 + 11 CARB 0.0000000 3.3907213 3.0608089 1.9327930 * 2.5780396 * + 12 CARB 3.3907213 0.0000000 1.4067935 * 3.5138215 5.2621088 + 13 OXYG 3.0608089 1.4067935 * 0.0000000 3.6489774 4.6102065 + 14 HYDR 1.9327930 * 3.5138215 3.6489774 0.0000000 4.4385822 + 15 HYDR 2.5780396 * 5.2621088 4.6102065 4.4385822 0.0000000 + 16 HYDR 4.7096799 3.5278727 2.5456954 * 5.9307439 4.9521873 + 17 HYDR 4.5966364 6.1780752 5.2887674 6.5223093 2.4931892 * + 18 HYDR 5.3812957 5.5223003 4.5283804 7.0950679 4.3099321 + 19 HYDR 4.2319854 2.1244781 * 2.6317485 * 3.4290777 6.5554299 + 20 HYDR 5.0419669 2.1282739 * 3.3142778 4.3703180 7.2295264 + 21 HYDR 5.2093717 2.1408338 * 2.6143317 * 4.9097634 7.1529707 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688522 2.1504979 * 3.4013673 5.9267101 6.5718449 + 2 CARB 1.0835422 * 3.4067830 2.1515398 * 5.0047718 5.4690148 + 3 CARB 3.4130415 1.0845019 * 2.1629507 * 6.6875952 7.2411719 + 4 CARB 2.1681057 * 2.1626456 * 1.0851502 * 6.2960896 6.7648593 + 5 CARB 4.5094727 7.5600718 6.7523492 1.0946040 * 1.0902386 * + 6 CARB 3.4087526 3.4238154 3.9072484 4.5215520 5.2249206 + 7 CARB 2.1355697 * 3.8827078 3.4019605 3.9377655 4.5514298 + 8 OXYG 5.7975468 4.8203880 6.1032348 5.2860347 6.0512080 + 9 OXYG 3.9467041 6.0307821 5.5957884 3.1278451 2.6132167 * + 10 OXYG 4.9493569 5.7988366 6.1745437 3.0277368 4.0014277 + 11 CARB 4.7096799 4.5966364 5.3812957 4.2319854 5.0419669 + 12 CARB 3.5278727 6.1780752 5.5223003 2.1244781 * 2.1282739 * + 13 OXYG 2.5456954 * 5.2887674 4.5283804 2.6317485 * 3.3142778 + 14 HYDR 5.9307439 6.5223093 7.0950679 3.4290777 4.3703180 + 15 HYDR 4.9521873 2.4931892 * 4.3099321 6.5554299 7.2295264 + 16 HYDR 0.0000000 4.3167145 2.4987165 * 5.0037674 5.3518309 + 17 HYDR 4.3167145 0.0000000 2.4989230 * 7.7619601 8.3017760 + 18 HYDR 2.4987165 * 2.4989230 * 0.0000000 7.1548129 7.5521465 + 19 HYDR 5.0037674 7.7619601 7.1548129 0.0000000 1.7911687 * + 20 HYDR 5.3518309 8.3017760 7.5521465 1.7911687 * 0.0000000 + 21 HYDR 4.2771418 7.8351058 6.6937292 1.7659771 * 1.7893350 * + + 21 HYDR + + 1 CARB 6.3253126 + 2 CARB 4.6398797 + 3 CARB 6.7570819 + 4 CARB 6.0295567 + 5 CARB 1.0947303 * + 6 CARB 5.0190716 + 7 CARB 3.9940730 + 8 OXYG 6.3865843 + 9 OXYG 3.1564326 + 10 OXYG 4.2892440 + 11 CARB 5.2093717 + 12 CARB 2.1408338 * + 13 OXYG 2.6143317 * + 14 HYDR 4.9097634 + 15 HYDR 7.1529707 + 16 HYDR 4.2771418 + 17 HYDR 7.8351058 + 18 HYDR 6.6937292 + 19 HYDR 1.7659771 * + 20 HYDR 1.7893350 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448186851 -648.1448186851 0.004410602 0.001213023 0.000000000 1.000000000 25816000 595050 + 2 1 0 -648.1448494297 -0.0000307446 0.002017733 0.000737355 0.000000000 1.000000000 23823157 728792 + 3 2 0 -648.1448452160 0.0000042137 0.001147959 0.001210710 0.000000000 1.000000000 22462642 769626 + 4 3 0 -648.1448534442 -0.0000082283 0.000298843 0.000137438 0.000000000 1.000000000 21874214 785916 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464824459 -0.0016290016 0.004353219 0.001239753 25815924 595060 + 6 5 0 -648.1465117349 -0.0000292890 0.001998638 0.000683249 23811573 729390 + 7 6 0 -648.1465084766 0.0000032583 0.000986921 0.001088336 22434691 770604 + 8 7 0 -648.1465156367 -0.0000071601 0.000322822 0.000156381 21862311 786182 + 9 8 0 -648.1465159238 -0.0000002871 0.000048741 0.000030739 19925580 835411 + 10 9 0 -648.1465159350 -0.0000000113 0.000025270 0.000018252 18566645 865306 + 11 10 0 -648.1465159377 -0.0000000027 0.000009956 0.000009707 17331940 893840 + 12 11 0 -648.1465159384 -0.0000000007 0.000003696 0.000003531 15801366 927200 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 94.2 SECONDS ( 7.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465159384 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220519398 + TOTAL ELECTRON NUMBER = 94.0001581178 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 97.92 TOTAL CPU TIME = 4854.2 ( 80.9 MIN) + TOTAL WALL CLOCK TIME= 4857.7 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4854.4 ( 80.9 MIN) + TOTAL WALL CLOCK TIME= 4857.9 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.20 TOTAL CPU TIME = 4884.6 ( 81.4 MIN) + TOTAL WALL CLOCK TIME= 4888.1 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 4887.5 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.0 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 36 ENERGY= -648.1465159 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000279 -0.0001171 -0.0002388 + 2 CARBON 6.0 -0.0000906 -0.0000323 0.0000669 + 3 CARBON 6.0 -0.0000149 0.0001549 0.0000026 + 4 CARBON 6.0 0.0001315 -0.0001003 0.0000122 + 5 CARBON 6.0 0.0000074 -0.0000058 0.0000303 + 6 CARBON 6.0 0.0000551 -0.0000624 0.0000761 + 7 CARBON 6.0 -0.0000511 0.0000853 -0.0000142 + 8 OXYGEN 8.0 -0.0000069 -0.0000026 -0.0000065 + 9 OXYGEN 8.0 -0.0000046 0.0001133 0.0000139 + 10 OXYGEN 8.0 0.0000161 0.0000036 0.0000052 + 11 CARBON 6.0 -0.0000461 0.0000490 0.0001066 + 12 CARBON 6.0 0.0000287 -0.0001249 -0.0000600 + 13 OXYGEN 8.0 0.0000194 0.0000162 0.0000249 + 14 HYDROGEN 1.0 0.0000110 -0.0000099 -0.0000392 + 15 HYDROGEN 1.0 -0.0000042 0.0000181 0.0000587 + 16 HYDROGEN 1.0 0.0000256 -0.0000019 -0.0000423 + 17 HYDROGEN 1.0 -0.0000040 -0.0000451 0.0000305 + 18 HYDROGEN 1.0 -0.0000465 0.0000276 -0.0000091 + 19 HYDROGEN 1.0 0.0000121 0.0000257 -0.0000410 + 20 HYDROGEN 1.0 0.0000033 -0.0000088 0.0000028 + 21 HYDROGEN 1.0 -0.0000133 0.0000173 0.0000204 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7010655 -0.0000238 + 2 SYM.CRD. 1.0764594 -0.0000001 + 3 SYM.CRD. 0.1365676 0.0000190 + 4 SYM.CRD. -0.8739289 0.0000285 + 5 SYM.CRD. 1.4581349 -0.0000095 + 6 SYM.CRD. -2.9209426 0.0000243 + 7 SYM.CRD. 0.8473316 0.0000032 + 8 SYM.CRD. 0.2422683 -0.0000248 + 9 SYM.CRD. 1.5163277 -0.0000072 + 10 SYM.CRD. 0.8204076 -0.0000179 + 11 SYM.CRD. 0.2646563 -0.0000177 + 12 SYM.CRD. -0.8954536 0.0000410 + 13 SYM.CRD. -3.0867445 -0.0000038 + 14 SYM.CRD. 0.2017885 -0.0000082 + 15 SYM.CRD. 1.3287805 0.0000211 + 16 SYM.CRD. 1.6458282 -0.0000518 + 17 SYM.CRD. 0.5134008 0.0000273 + 18 SYM.CRD. -0.6920404 0.0000162 + 19 SYM.CRD. 0.1438273 -0.0000438 + 20 SYM.CRD. -1.6039864 -0.0000033 + 21 SYM.CRD. -1.1455171 -0.0000208 + 22 SYM.CRD. -1.3192281 -0.0000638 + 23 SYM.CRD. -1.3501286 0.0000348 + 24 SYM.CRD. 0.9407465 0.0000122 + 25 SYM.CRD. -0.0847772 -0.0000065 + 26 SYM.CRD. -0.3142663 0.0000162 + 27 SYM.CRD. 2.6122640 0.0000082 + 28 SYM.CRD. 0.2473439 -0.0000353 + 29 SYM.CRD. -0.7765438 0.0000038 + 30 SYM.CRD. -2.1537704 -0.0000560 + 31 SYM.CRD. -0.6161586 0.0000042 + 32 SYM.CRD. -0.6401402 -0.0000274 + 33 SYM.CRD. 0.4972612 -0.0000114 + 34 SYM.CRD. -0.0033966 -0.0000424 + 35 SYM.CRD. -0.6059182 0.0000189 + 36 SYM.CRD. 0.5654199 0.0000006 + 37 SYM.CRD. -0.0526202 -0.0000022 + 38 SYM.CRD. 0.2190700 -0.0000234 + 39 SYM.CRD. 0.0095487 0.0000474 + 40 SYM.CRD. 0.1393799 0.0000201 + 41 SYM.CRD. 0.0628915 -0.0000893 + 42 SYM.CRD. -0.4373469 0.0000046 + 43 SYM.CRD. 0.1936006 -0.0001194 + 44 SYM.CRD. -0.0047371 -0.0000185 + 45 SYM.CRD. 0.1716015 0.0000262 + 46 SYM.CRD. 0.1207453 -0.0000689 + 47 SYM.CRD. 0.0438472 0.0000245 + 48 SYM.CRD. 1.0059087 -0.0000541 + 49 SYM.CRD. -0.1196370 -0.0000358 + 50 SYM.CRD. -0.3548699 -0.0000308 + 51 SYM.CRD. -0.6301590 -0.0000565 + 52 SYM.CRD. 0.4233756 0.0000009 + 53 SYM.CRD. 0.5102437 0.0000341 + 54 SYM.CRD. -0.2209836 -0.0000333 + 55 SYM.CRD. 0.5508839 -0.0000482 + 56 SYM.CRD. 0.3525771 -0.0000230 + 57 SYM.CRD. 0.2712392 -0.0000402 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002379 RMS GRADIENT = 0.0000600 + + NSERCH: 36 E= -648.1465159384 GRAD. MAX= 0.0002379 R.M.S.= 0.0000600 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004207 + PREDICTED ENERGY CHANGE WAS -0.0000002812 RATIO= 1.496 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008281 + RADIUS OF STEP TAKEN= 0.00828 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001236 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889132615 -0.1917649523 0.3200617995 + CARBON 6.0 0.8083163524 2.0789338188 -0.6613503005 + CARBON 6.0 2.8390514011 0.9364781000 -0.0024941709 + CARBON 6.0 2.1955833205 2.0762283354 -0.5019972794 + CARBON 6.0 -3.6418029404 0.9480102025 -0.0847814013 + CARBON 6.0 0.6887535653 -0.2175530975 0.1555076079 + CARBON 6.0 0.0603602918 0.9464071217 -0.3332464973 + OXYGEN 8.0 0.6047041074 -2.4626579586 1.0149704238 + OXYGEN 8.0 -1.9200083167 1.0804103532 1.6477018170 + OXYGEN 8.0 -1.3203340932 -1.5642439720 0.2046305102 + CARBON 6.0 0.0250867110 -1.4917411810 0.5068396045 + CARBON 6.0 -2.2530154615 1.0191079680 0.4702167616 + OXYGEN 8.0 -1.3237378542 1.0293081529 -0.5859968380 + HYDROGEN 1.0 -1.6570467636 -2.4433635489 0.4845240688 + HYDROGEN 1.0 2.5631413612 -1.0869933754 0.7050741624 + HYDROGEN 1.0 0.2852711384 2.9489056810 -1.0403534400 + HYDROGEN 1.0 3.9151928717 0.9278586726 0.1316363015 + HYDROGEN 1.0 2.7680533518 2.9610279429 -0.7607678749 + HYDROGEN 1.0 -3.7542396967 0.0179474560 -0.6509631388 + HYDROGEN 1.0 -4.3649340075 0.9803994718 0.7304990946 + HYDROGEN 1.0 -3.8199069717 1.7783660405 -0.7755394953 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480312 1.0837715 + 2 STRETCH 1 6 2.6645741 1.4100320 + 3 STRETCH 1 3 2.6318680 1.3927247 + 4 STRETCH 2 7 2.6386605 1.3963191 + 5 STRETCH 2 4 2.6387981 1.3963919 + 6 STRETCH 2 16 2.0476040 1.0835454 + 7 STRETCH 3 4 2.6473605 1.4009230 + 8 STRETCH 3 17 2.0494126 1.0845025 + 9 STRETCH 4 18 2.0506396 1.0851518 + 10 STRETCH 5 20 2.0602779 1.0902522 + 11 STRETCH 5 12 2.8294244 1.4972670 + 12 STRETCH 5 21 2.0686749 1.0946957 + 13 STRETCH 5 19 2.0685556 1.0946326 + 14 STRETCH 6 11 2.7949061 1.4790007 + 15 STRETCH 6 7 2.6648233 1.4101638 + 16 STRETCH 7 13 2.6634298 1.4094265 + 17 STRETCH 8 11 2.3426754 1.2396905 + 18 STRETCH 9 12 2.3152983 1.2252032 + 19 STRETCH 10 14 1.8559448 0.9821237 + 20 STRETCH 10 11 2.6094264 1.3808491 + 21 STRETCH 12 13 2.6585752 1.4068575 + 22 BEND 1 3 17 2.0936756 119.9587757 + 23 BEND 1 3 4 2.0877752 119.6207086 + 24 BEND 1 6 11 2.0193013 115.6974413 + 25 BEND 1 6 7 2.0576525 117.8948030 + 26 BEND 2 7 13 2.0221581 115.8611273 + 27 BEND 2 4 3 2.0927574 119.9061669 + 28 BEND 2 7 6 2.1085560 120.8113596 + 29 BEND 2 4 18 2.0889858 119.6900725 + 30 BEND 3 1 6 2.1207273 121.5087261 + 31 BEND 3 1 15 2.1126916 121.0483106 + 32 BEND 3 4 18 2.1014233 120.4026837 + 33 BEND 4 3 17 2.1017320 120.4203727 + 34 BEND 4 2 16 2.1188580 121.4016234 + 35 BEND 4 2 7 2.0987605 120.2501184 + 36 BEND 5 12 13 1.9121193 109.5563682 + 37 BEND 5 12 9 2.2277642 127.6414839 + 38 BEND 6 11 8 2.1679619 124.2150642 + 39 BEND 6 7 13 2.1511419 123.2513525 + 40 BEND 6 1 15 2.0497602 117.4426072 + 41 BEND 6 11 10 2.0157982 115.4967318 + 42 BEND 7 13 12 2.1101771 120.9042399 + 43 BEND 7 6 11 2.2061684 126.4041364 + 44 BEND 7 2 16 2.0655656 118.3481903 + 45 BEND 8 11 10 2.0991803 120.2741703 + 46 BEND 9 12 13 2.1431672 122.7944376 + 47 BEND 11 10 14 1.8951250 108.5826665 + 48 BEND 12 5 19 1.9042897 109.1077623 + 49 BEND 12 5 21 1.9270740 110.4132057 + 50 BEND 12 5 20 1.9141184 109.6709060 + 51 BEND 19 5 21 1.8769556 107.5416347 + 52 BEND 19 5 20 1.9218593 110.1144272 + 53 BEND 20 5 21 1.9192161 109.9629814 + 54 TORSION 1 6 7 13 3.1003980 177.6397182 + 55 TORSION 1 3 4 18 -3.1377544 -179.7800855 + 56 TORSION 1 6 7 2 0.0165166 0.9463288 + 57 TORSION 1 3 4 2 0.0104473 0.5985867 + 58 TORSION 1 6 11 10 -3.0203453 -173.0530363 + 59 TORSION 1 6 11 8 0.0974400 5.5829014 + 60 TORSION 2 7 6 11 -3.1124255 -178.3288431 + 61 TORSION 2 4 3 17 -3.1335472 -179.5390287 + 62 TORSION 2 7 13 12 -1.9869058 -113.8413194 + 63 TORSION 3 1 6 7 -0.0137111 -0.7855890 + 64 TORSION 3 4 2 16 3.1356436 179.6591458 + 65 TORSION 3 4 2 7 -0.0076313 -0.4372437 + 66 TORSION 3 1 6 11 3.1165822 178.5670047 + 67 TORSION 4 2 7 13 -3.0940902 -177.2783127 + 68 TORSION 4 3 1 15 3.1381172 179.8008719 + 69 TORSION 4 2 7 6 -0.0061271 -0.3510562 + 70 TORSION 4 3 1 6 0.0004112 0.0235619 + 71 TORSION 5 12 13 7 -3.0207986 -173.0790119 + 72 TORSION 6 11 10 14 -3.1341789 -179.5752217 + 73 TORSION 6 7 13 12 1.2097661 69.3144924 + 74 TORSION 6 7 2 16 3.1338340 179.5554613 + 75 TORSION 6 1 3 17 -3.1387908 -179.8394661 + 76 TORSION 7 6 11 10 0.1088395 6.2360428 + 77 TORSION 7 6 11 8 -3.0565606 -175.1280195 + 78 TORSION 7 2 4 18 3.1405230 179.9387140 + 79 TORSION 7 6 1 15 3.1316336 179.4293874 + 80 TORSION 7 13 12 9 0.1371964 7.8607734 + 81 TORSION 8 11 10 14 0.0302095 1.7308795 + 82 TORSION 9 12 5 19 -2.0843826 -119.4263231 + 83 TORSION 9 12 5 21 2.1395380 122.5864997 + 84 TORSION 9 12 5 20 0.0220011 1.2605714 + 85 TORSION 11 6 1 15 -0.0212584 -1.2180188 + 86 TORSION 11 6 7 13 -0.0285441 -1.6354537 + 87 TORSION 13 12 5 19 1.0746228 61.5713511 + 88 TORSION 13 12 5 21 -0.9846419 -56.4158261 + 89 TORSION 13 12 5 20 -3.1021788 -177.7417544 + 90 TORSION 13 7 2 16 0.0458708 2.6282049 + 91 TORSION 15 1 3 17 -0.0010848 -0.0621561 + 92 TORSION 16 2 4 18 0.0006127 0.0351035 + 93 TORSION 17 3 4 18 0.0014364 0.0822990 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855289 * 1.3927247 * 2.4147367 * 5.8569697 + 2 CARB 2.7855289 * 0.0000000 2.4214007 * 1.3963919 * 4.6276324 + 3 CARB 1.3927247 * 2.4214007 * 0.0000000 1.4009230 * 6.4813870 + 4 CARB 2.4147367 * 1.3963919 * 1.4009230 * 0.0000000 5.9600355 + 5 CARB 5.8569697 4.6276324 6.4813870 5.9600355 0.0000000 + 6 CARB 1.4100320 * 2.4403697 * 2.4455129 * 2.8221059 * 4.4911019 + 7 CARB 2.4160452 * 1.3963191 * 2.7983245 * 2.4216007 * 3.7104919 + 8 OXYG 2.8004874 * 4.8453653 4.1930500 5.0431713 5.5565217 + 9 OXYG 4.4105000 3.7111354 5.0390984 4.7487845 2.4461408 * + 10 OXYG 3.6769540 4.3074145 4.8576743 5.1101895 3.4328411 + 11 CARB 2.4462633 * 3.8376863 3.7515420 4.2964187 4.4439264 + 12 CARB 4.5101114 3.4315343 5.1146288 4.6746909 1.4972670 * + 13 OXYG 3.7360607 2.3776138 * 4.2045103 3.6726992 2.3730259 * + 14 HYDR 4.3736667 5.2765725 5.6458317 6.0201905 3.9704889 + 15 HYDR 1.0837715 * 3.8690595 2.1612996 * 3.4055972 6.5777234 + 16 HYDR 3.8688069 1.0835454 * 3.4130353 2.1681065 * 4.5098350 + 17 HYDR 2.1504322 * 3.4068289 1.0845025 * 2.1627070 * 7.5601209 + 18 HYDR 3.4014008 2.1514049 * 2.1630584 * 1.0851518 * 6.7524407 + 19 HYDR 5.9269980 5.0064649 6.6884750 6.2975475 1.0946326 * + 20 HYDR 6.5722578 5.4686874 7.2413130 6.7646342 1.0902522 * + 21 HYDR 6.3242324 4.6393783 6.7563378 6.0290688 1.0946957 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100320 * 2.4160452 * 2.8004874 * 4.4105000 3.6769540 + 2 CARB 2.4403697 * 1.3963191 * 4.8453653 3.7111354 4.3074145 + 3 CARB 2.4455129 * 2.7983245 * 4.1930500 5.0390984 4.8576743 + 4 CARB 2.8221059 * 2.4216007 * 5.0431713 4.7487845 5.1101895 + 5 CARB 4.4911019 3.7104919 5.5565217 2.4461408 * 3.4328411 + 6 CARB 0.0000000 1.4101638 * 2.4054597 * 3.2736816 2.4191781 * + 7 CARB 1.4101638 * 0.0000000 3.7061737 2.8042776 * 2.9153040 * + 8 OXYG 2.4054597 * 3.7061737 0.0000000 4.3963456 2.2736690 * + 9 OXYG 3.2736816 2.8042776 * 4.3963456 0.0000000 3.0718497 + 10 OXYG 2.4191781 * 2.9153040 * 2.2736690 * 3.0718497 0.0000000 + 11 CARB 1.4790007 * 2.5790611 * 1.2396905 * 3.4206615 1.3808491 * + 12 CARB 3.2066146 2.4500094 * 4.5371810 1.2252032 * 2.7593727 * + 13 OXYG 2.4808494 * 1.4094265 * 4.2983499 2.3124791 * 2.7113863 * + 14 HYDR 3.2504251 3.8870015 2.3232009 * 3.7200959 0.9821237 * + 15 HYDR 2.1380551 * 3.3877338 2.4132893 * 5.0680190 3.9445651 + 16 HYDR 3.4087157 2.1355528 * 5.7975352 3.9471728 4.9493912 + 17 HYDR 3.4238062 3.8828075 4.8202923 6.0308623 5.7988487 + 18 HYDR 3.9072274 3.4019220 6.1032528 5.5960138 6.1745439 + 19 HYDR 4.5217303 3.9388011 5.2848017 3.1268343 3.0264280 + 20 HYDR 5.2254630 4.5514767 6.0525095 2.6132211 * 4.0026662 + 21 HYDR 5.0178244 3.9930255 6.3850915 3.1573494 4.2873814 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462633 * 4.5101114 3.7360607 4.3736667 1.0837715 * + 2 CARB 3.8376863 3.4315343 2.3776138 * 5.2765725 3.8690595 + 3 CARB 3.7515420 5.1146288 4.2045103 5.6458317 2.1612996 * + 4 CARB 4.2964187 4.6746909 3.6726992 6.0201905 3.4055972 + 5 CARB 4.4439264 1.4972670 * 2.3730259 * 3.9704889 6.5777234 + 6 CARB 1.4790007 * 3.2066146 2.4808494 * 3.2504251 2.1380551 * + 7 CARB 2.5790611 * 2.4500094 * 1.4094265 * 3.8870015 3.3877338 + 8 OXYG 1.2396905 * 4.5371810 4.2983499 2.3232009 * 2.4132893 * + 9 OXYG 3.4206615 1.2252032 * 2.3124791 * 3.7200959 5.0680190 + 10 OXYG 1.3808491 * 2.7593727 * 2.7113863 * 0.9821237 * 3.9445651 + 11 CARB 0.0000000 3.3904947 3.0609327 1.9327846 * 2.5777585 * + 12 CARB 3.3904947 0.0000000 1.4068575 * 3.5134161 5.2617666 + 13 OXYG 3.0609327 1.4068575 * 0.0000000 3.6491860 4.6101439 + 14 HYDR 1.9327846 * 3.5134161 3.6491860 0.0000000 4.4382846 + 15 HYDR 2.5777585 * 5.2617666 4.6101439 4.4382846 0.0000000 + 16 HYDR 4.7096546 3.5282914 2.5456246 * 5.9308024 4.9521401 + 17 HYDR 4.5965386 6.1781678 5.2888264 6.5222330 2.4932916 * + 18 HYDR 5.3812496 5.5224549 4.5282272 7.0950483 4.3101228 + 19 HYDR 4.2311907 2.1243919 * 2.6333268 * 3.4271856 6.5550770 + 20 HYDR 5.0431919 2.1282493 * 3.3142763 4.3721059 7.2300061 + 21 HYDR 5.2078857 2.1409181 * 2.6130202 * 4.9080266 7.1516297 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688069 2.1504322 * 3.4014008 5.9269980 6.5722578 + 2 CARB 1.0835454 * 3.4068289 2.1514049 * 5.0064649 5.4686874 + 3 CARB 3.4130353 1.0845025 * 2.1630584 * 6.6884750 7.2413130 + 4 CARB 2.1681065 * 2.1627070 * 1.0851518 * 6.2975475 6.7646342 + 5 CARB 4.5098350 7.5601209 6.7524407 1.0946326 * 1.0902522 * + 6 CARB 3.4087157 3.4238062 3.9072274 4.5217303 5.2254630 + 7 CARB 2.1355528 * 3.8828075 3.4019220 3.9388011 4.5514767 + 8 OXYG 5.7975352 4.8202923 6.1032528 5.2848017 6.0525095 + 9 OXYG 3.9471728 6.0308623 5.5960138 3.1268343 2.6132211 * + 10 OXYG 4.9493912 5.7988487 6.1745439 3.0264280 4.0026662 + 11 CARB 4.7096546 4.5965386 5.3812496 4.2311907 5.0431919 + 12 CARB 3.5282914 6.1781678 5.5224549 2.1243919 * 2.1282493 * + 13 OXYG 2.5456246 * 5.2888264 4.5282272 2.6333268 * 3.3142763 + 14 HYDR 5.9308024 6.5222330 7.0950483 3.4271856 4.3721059 + 15 HYDR 4.9521401 2.4932916 * 4.3101228 6.5550770 7.2300061 + 16 HYDR 0.0000000 4.3167723 2.4985041 * 5.0059753 5.3512002 + 17 HYDR 4.3167723 0.0000000 2.4992182 * 7.7627699 8.3019214 + 18 HYDR 2.4985041 * 2.4992182 * 0.0000000 7.1564018 7.5515743 + 19 HYDR 5.0059753 7.7627699 7.1564018 0.0000000 1.7910051 * + 20 HYDR 5.3512002 8.3019214 7.5515743 1.7910051 * 0.0000000 + 21 HYDR 4.2770056 7.8344177 6.6932898 1.7660422 * 1.7894014 * + + 21 HYDR + + 1 CARB 6.3242324 + 2 CARB 4.6393783 + 3 CARB 6.7563378 + 4 CARB 6.0290688 + 5 CARB 1.0946957 * + 6 CARB 5.0178244 + 7 CARB 3.9930255 + 8 OXYG 6.3850915 + 9 OXYG 3.1573494 + 10 OXYG 4.2873814 + 11 CARB 5.2078857 + 12 CARB 2.1409181 * + 13 OXYG 2.6130202 * + 14 HYDR 4.9080266 + 15 HYDR 7.1516297 + 16 HYDR 4.2770056 + 17 HYDR 7.8344177 + 18 HYDR 6.6932898 + 19 HYDR 1.7660422 * + 20 HYDR 1.7894014 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4887.6 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.1 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4887.6 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.1 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448148204 -648.1448148204 0.004357279 0.001211786 0.000000000 1.000000000 25816521 595038 + 2 1 0 -648.1448461364 -0.0000313159 0.002048420 0.000754905 0.000000000 1.000000000 23823319 728681 + 3 2 0 -648.1448418256 0.0000043108 0.001171578 0.001230814 0.000000000 1.000000000 22475790 769335 + 4 3 0 -648.1448502923 -0.0000084668 0.000300877 0.000138310 0.000000000 1.000000000 21883267 785626 + 5 4 0 -648.1448505518 -0.0000002595 0.000047563 0.000030536 0.000000000 1.000000000 19975046 833959 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464827684 -0.0016322165 0.004358308 0.001228440 25816387 595060 + 7 6 0 -648.1465120315 -0.0000292631 0.002028725 0.000750377 23812976 729356 + 8 7 0 -648.1465079810 0.0000040505 0.001165499 0.001208707 22454795 769780 + 9 8 0 -648.1465161454 -0.0000081644 0.000298798 0.000139483 21843413 786535 + 10 9 0 -648.1465164117 -0.0000002664 0.000050426 0.000030619 20025585 832872 + 11 10 0 -648.1465164248 -0.0000000131 0.000031787 0.000023055 18699928 862637 + 12 11 0 -648.1465164283 -0.0000000035 0.000010257 0.000010774 17339606 894006 + 13 12 0 -648.1465164289 -0.0000000005 0.000003195 0.000003177 15802545 926337 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465164289 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220331296 + TOTAL ELECTRON NUMBER = 94.0001518763 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.90 TOTAL CPU TIME = 4987.5 ( 83.1 MIN) + TOTAL WALL CLOCK TIME= 4991.0 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4987.7 ( 83.1 MIN) + TOTAL WALL CLOCK TIME= 4991.2 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.18 TOTAL CPU TIME = 5017.8 ( 83.6 MIN) + TOTAL WALL CLOCK TIME= 5021.4 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 5020.8 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 37 ENERGY= -648.1465164 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000122 -0.0000758 -0.0001884 + 2 CARBON 6.0 -0.0000726 -0.0000163 0.0000833 + 3 CARBON 6.0 -0.0000288 0.0001655 -0.0000362 + 4 CARBON 6.0 0.0001574 -0.0001272 0.0000297 + 5 CARBON 6.0 0.0000336 0.0000260 0.0000173 + 6 CARBON 6.0 0.0000521 -0.0000689 0.0001004 + 7 CARBON 6.0 -0.0000893 0.0000790 -0.0000375 + 8 OXYGEN 8.0 -0.0000140 0.0000022 0.0000460 + 9 OXYGEN 8.0 -0.0000032 0.0001282 0.0000099 + 10 OXYGEN 8.0 -0.0000077 0.0000300 0.0000501 + 11 CARBON 6.0 -0.0000090 0.0000213 -0.0000186 + 12 CARBON 6.0 0.0000058 -0.0001888 -0.0000440 + 13 OXYGEN 8.0 0.0000429 0.0000466 0.0000224 + 14 HYDROGEN 1.0 0.0000123 -0.0000219 -0.0000452 + 15 HYDROGEN 1.0 -0.0000272 0.0000004 0.0000506 + 16 HYDROGEN 1.0 0.0000231 -0.0000061 -0.0000527 + 17 HYDROGEN 1.0 -0.0000040 -0.0000580 0.0000337 + 18 HYDROGEN 1.0 -0.0000679 0.0000407 -0.0000142 + 19 HYDROGEN 1.0 -0.0000004 0.0000152 -0.0000247 + 20 HYDROGEN 1.0 -0.0000016 -0.0000071 0.0000001 + 21 HYDROGEN 1.0 -0.0000136 0.0000151 0.0000180 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7009393 -0.0000096 + 2 SYM.CRD. 1.0764032 0.0000044 + 3 SYM.CRD. 0.1368507 0.0000146 + 4 SYM.CRD. -0.8733999 0.0000261 + 5 SYM.CRD. 1.4582113 -0.0000037 + 6 SYM.CRD. -2.9208848 0.0000197 + 7 SYM.CRD. 0.8471706 -0.0000131 + 8 SYM.CRD. 0.2434392 0.0000014 + 9 SYM.CRD. 1.5163279 -0.0000080 + 10 SYM.CRD. 0.8204106 -0.0000196 + 11 SYM.CRD. 0.2645401 -0.0000139 + 12 SYM.CRD. -0.8953681 0.0000400 + 13 SYM.CRD. -3.0867863 -0.0000286 + 14 SYM.CRD. 0.2016089 -0.0000295 + 15 SYM.CRD. 1.3288098 0.0000293 + 16 SYM.CRD. 1.6456775 -0.0000669 + 17 SYM.CRD. 0.5133463 0.0000382 + 18 SYM.CRD. -0.6921027 0.0000181 + 19 SYM.CRD. 0.1450188 -0.0000387 + 20 SYM.CRD. -1.6043993 -0.0000124 + 21 SYM.CRD. -1.1450607 -0.0000095 + 22 SYM.CRD. -1.3189436 -0.0000463 + 23 SYM.CRD. -1.3503045 0.0000294 + 24 SYM.CRD. 0.9400230 -0.0000019 + 25 SYM.CRD. -0.0845986 0.0000028 + 26 SYM.CRD. -0.3143863 0.0000106 + 27 SYM.CRD. 2.6124301 0.0000097 + 28 SYM.CRD. 0.2495414 -0.0000145 + 29 SYM.CRD. -0.7751202 -0.0000131 + 30 SYM.CRD. -2.1534577 -0.0000456 + 31 SYM.CRD. -0.6170761 0.0000164 + 32 SYM.CRD. -0.6387301 -0.0000194 + 33 SYM.CRD. 0.4977726 -0.0000095 + 34 SYM.CRD. -0.0028257 -0.0000564 + 35 SYM.CRD. -0.6045174 0.0000348 + 36 SYM.CRD. 0.5664626 0.0000144 + 37 SYM.CRD. -0.0522224 -0.0000011 + 38 SYM.CRD. 0.2192907 -0.0000286 + 39 SYM.CRD. 0.0094323 0.0000213 + 40 SYM.CRD. 0.1390964 0.0000060 + 41 SYM.CRD. 0.0630570 -0.0001118 + 42 SYM.CRD. -0.4370090 0.0000391 + 43 SYM.CRD. 0.1938215 -0.0001139 + 44 SYM.CRD. -0.0047690 -0.0000078 + 45 SYM.CRD. 0.1715653 0.0000028 + 46 SYM.CRD. 0.1206354 -0.0001057 + 47 SYM.CRD. 0.0438763 0.0000319 + 48 SYM.CRD. 1.0059760 -0.0000485 + 49 SYM.CRD. -0.1192934 -0.0000376 + 50 SYM.CRD. -0.3546751 -0.0000164 + 51 SYM.CRD. -0.6296138 -0.0000081 + 52 SYM.CRD. 0.4230048 0.0000055 + 53 SYM.CRD. 0.5100440 0.0000082 + 54 SYM.CRD. -0.2209555 -0.0000596 + 55 SYM.CRD. 0.5512840 -0.0000318 + 56 SYM.CRD. 0.3528747 -0.0000008 + 57 SYM.CRD. 0.2711320 -0.0000468 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001951 RMS GRADIENT = 0.0000624 + + NSERCH: 37 E= -648.1465164289 GRAD. MAX= 0.0001951 R.M.S.= 0.0000624 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004905 + PREDICTED ENERGY CHANGE WAS -0.0000003346 RATIO= 1.466 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008586 + RADIUS OF STEP TAKEN= 0.00859 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001231 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888721305 -0.1916479834 0.3203524198 + CARBON 6.0 0.8084402348 2.0790442679 -0.6613921706 + CARBON 6.0 2.8390758592 0.9363900551 -0.0025195293 + CARBON 6.0 2.1956507483 2.0762256134 -0.5020623306 + CARBON 6.0 -3.6417756640 0.9479454951 -0.0847441441 + CARBON 6.0 0.6887012625 -0.2174571295 0.1554099697 + CARBON 6.0 0.0603973765 0.9464739110 -0.3333801128 + OXYGEN 8.0 0.6045677442 -2.4624952747 1.0150765522 + OXYGEN 8.0 -1.9198754968 1.0797208990 1.6477041945 + OXYGEN 8.0 -1.3205006062 -1.5640638740 0.2047969950 + CARBON 6.0 0.0250559845 -1.4917065460 0.5065682225 + CARBON 6.0 -2.2529845539 1.0189224077 0.4702424187 + OXYGEN 8.0 -1.3237134254 1.0296367662 -0.5860893103 + HYDROGEN 1.0 -1.6571731941 -2.4431552788 0.4848248038 + HYDROGEN 1.0 2.5629438871 -1.0870351620 0.7051826957 + HYDROGEN 1.0 0.2853238134 2.9489699610 -1.0404029989 + HYDROGEN 1.0 3.9152405472 0.9278712563 0.1314334637 + HYDROGEN 1.0 2.7683398169 2.9608840159 -0.7608324145 + HYDROGEN 1.0 -3.7551040482 0.0163056707 -0.6482031290 + HYDROGEN 1.0 -4.3649693248 0.9830904067 0.7303836808 + HYDROGEN 1.0 -3.8189841078 1.7765065762 -0.7778227696 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480276 1.0837696 + 2 STRETCH 1 6 2.6646816 1.4100889 + 3 STRETCH 1 3 2.6317593 1.3926671 + 4 STRETCH 2 7 2.6387746 1.3963795 + 5 STRETCH 2 4 2.6386875 1.3963334 + 6 STRETCH 2 16 2.0476040 1.0835454 + 7 STRETCH 3 4 2.6474811 1.4009868 + 8 STRETCH 3 17 2.0494132 1.0845028 + 9 STRETCH 4 18 2.0506402 1.0851522 + 10 STRETCH 5 20 2.0603020 1.0902649 + 11 STRETCH 5 12 2.8294118 1.4972603 + 12 STRETCH 5 21 2.0686021 1.0946572 + 13 STRETCH 5 19 2.0686088 1.0946607 + 14 STRETCH 6 11 2.7949097 1.4790026 + 15 STRETCH 6 7 2.6647261 1.4101124 + 16 STRETCH 7 13 2.6634685 1.4094470 + 17 STRETCH 8 11 2.3426851 1.2396957 + 18 STRETCH 9 12 2.3152609 1.2251834 + 19 STRETCH 10 14 1.8559435 0.9821231 + 20 STRETCH 10 11 2.6094810 1.3808780 + 21 STRETCH 12 13 2.6587420 1.4069458 + 22 BEND 1 3 17 2.0938660 119.9696851 + 23 BEND 1 3 4 2.0877865 119.6213556 + 24 BEND 1 6 11 2.0192269 115.6931786 + 25 BEND 1 6 7 2.0576811 117.8964432 + 26 BEND 2 7 13 2.0220546 115.8551928 + 27 BEND 2 4 3 2.0927718 119.9069934 + 28 BEND 2 7 6 2.1085502 120.8110295 + 29 BEND 2 4 18 2.0891447 119.6991744 + 30 BEND 3 1 6 2.1206929 121.5067509 + 31 BEND 3 1 15 2.1128293 121.0562038 + 32 BEND 3 4 18 2.1012501 120.3927623 + 33 BEND 4 3 17 2.1015306 120.4088341 + 34 BEND 4 2 16 2.1190075 121.4101889 + 35 BEND 4 2 7 2.0987432 120.2491256 + 36 BEND 5 12 13 1.9120867 109.5544993 + 37 BEND 5 12 9 2.2278303 127.6452731 + 38 BEND 6 11 8 2.1679735 124.2157327 + 39 BEND 6 7 13 2.1512619 123.2582288 + 40 BEND 6 1 15 2.0496539 117.4365157 + 41 BEND 6 11 10 2.0158345 115.4988113 + 42 BEND 7 13 12 2.1101138 120.9006133 + 43 BEND 7 6 11 2.2062151 126.4068116 + 44 BEND 7 2 16 2.0654332 118.3406060 + 45 BEND 8 11 10 2.0991511 120.2724979 + 46 BEND 9 12 13 2.1431344 122.7925538 + 47 BEND 11 10 14 1.8950746 108.5797768 + 48 BEND 12 5 19 1.9041019 109.0970028 + 49 BEND 12 5 21 1.9272609 110.4239154 + 50 BEND 12 5 20 1.9141107 109.6704628 + 51 BEND 19 5 21 1.8770929 107.5494991 + 52 BEND 19 5 20 1.9215428 110.0962949 + 53 BEND 20 5 21 1.9194007 109.9735601 + 54 TORSION 1 6 7 13 3.1008040 177.6629797 + 55 TORSION 1 3 4 18 -3.1379843 -179.7932584 + 56 TORSION 1 6 7 2 0.0166939 0.9564915 + 57 TORSION 1 3 4 2 0.0101951 0.5841349 + 58 TORSION 1 6 11 10 -3.0210203 -173.0917154 + 59 TORSION 1 6 11 8 0.0976950 5.5975096 + 60 TORSION 2 7 6 11 -3.1123399 -178.3239389 + 61 TORSION 2 4 3 17 -3.1336447 -179.5446172 + 62 TORSION 2 7 13 12 -1.9873206 -113.8650826 + 63 TORSION 3 1 6 7 -0.0142802 -0.8181977 + 64 TORSION 3 4 2 16 3.1356517 179.6596072 + 65 TORSION 3 4 2 7 -0.0077621 -0.4447350 + 66 TORSION 3 1 6 11 3.1160958 178.5391379 + 67 TORSION 4 2 7 13 -3.0941438 -177.2813826 + 68 TORSION 4 3 1 15 3.1378755 179.7870207 + 69 TORSION 4 2 7 6 -0.0059614 -0.3415608 + 70 TORSION 4 3 1 6 0.0010228 0.0585999 + 71 TORSION 5 12 13 7 -3.0205820 -173.0666027 + 72 TORSION 6 11 10 14 -3.1338603 -179.5569688 + 73 TORSION 6 7 13 12 1.2091306 69.2780818 + 74 TORSION 6 7 2 16 3.1338654 179.5572603 + 75 TORSION 6 1 3 17 -3.1383327 -179.8132208 + 76 TORSION 7 6 11 10 0.1082550 6.2025571 + 77 TORSION 7 6 11 8 -3.0562149 -175.1082179 + 78 TORSION 7 2 4 18 3.1403714 179.9300249 + 79 TORSION 7 6 1 15 3.1318875 179.4439384 + 80 TORSION 7 13 12 9 0.1373734 7.8709154 + 81 TORSION 8 11 10 14 0.0296371 1.6980788 + 82 TORSION 9 12 5 19 -2.0807534 -119.2183875 + 83 TORSION 9 12 5 21 2.1430033 122.7850430 + 84 TORSION 9 12 5 20 0.0251206 1.4393037 + 85 TORSION 11 6 1 15 -0.0209217 -1.1987261 + 86 TORSION 11 6 7 13 -0.0282298 -1.6174506 + 87 TORSION 13 12 5 19 1.0782112 61.7769518 + 88 TORSION 13 12 5 21 -0.9812174 -56.2196177 + 89 TORSION 13 12 5 20 -3.0991001 -177.5653571 + 90 TORSION 13 7 2 16 0.0456829 2.6174385 + 91 TORSION 15 1 3 17 -0.0014800 -0.0848001 + 92 TORSION 16 2 4 18 0.0005998 0.0343671 + 93 TORSION 17 3 4 18 0.0013612 0.0779895 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855649 * 1.3926671 * 2.4147502 * 5.8568849 + 2 CARB 2.7855649 * 0.0000000 2.4214155 * 1.3963334 * 4.6277780 + 3 CARB 1.3926671 * 2.4214155 * 0.0000000 1.4009868 * 6.4813834 + 4 CARB 2.4147502 * 1.3963334 * 1.4009868 * 0.0000000 5.9600938 + 5 CARB 5.8568849 4.6277780 6.4813834 5.9600938 0.0000000 + 6 CARB 1.4100889 * 2.4403733 * 2.4454889 * 2.8220821 * 4.4909763 + 7 CARB 2.4160707 * 1.3963795 * 2.7983253 * 2.4215903 * 3.7105131 + 8 OXYG 2.8004551 * 4.8453785 4.1929643 5.0431382 5.5562707 + 9 OXYG 4.4100226 3.7113717 5.0389880 4.7489024 2.4461566 * + 10 OXYG 3.6770506 4.3075410 4.8577079 5.1102522 3.4325418 + 11 CARB 2.4462554 * 3.8377186 3.7514706 4.2963888 4.4437829 + 12 CARB 4.5099520 3.4317309 5.1146256 4.6747858 1.4972603 * + 13 OXYG 3.7361629 2.3776051 * 4.2045289 3.6726466 2.3730640 * + 14 HYDR 4.3736932 5.2766800 5.6458026 6.0202161 3.9702166 + 15 HYDR 1.0837696 * 3.8690915 2.1613285 * 3.4056664 6.5775129 + 16 HYDR 3.8688400 1.0835454 * 3.4131114 2.1681426 * 4.5099327 + 17 HYDR 2.1504965 * 3.4067550 1.0845028 * 2.1626428 * 7.5601342 + 18 HYDR 3.4013372 2.1514498 * 2.1630113 * 1.0851522 * 6.7526733 + 19 HYDR 5.9273436 5.0080935 6.6892953 6.2988975 1.0946607 * + 20 HYDR 6.5726863 5.4683015 7.2413807 6.7642888 1.0902649 * + 21 HYDR 6.3231627 4.6387650 6.7554906 6.0284084 1.0946572 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100889 * 2.4160707 * 2.8004551 * 4.4100226 3.6770506 + 2 CARB 2.4403733 * 1.3963795 * 4.8453785 3.7113717 4.3075410 + 3 CARB 2.4454889 * 2.7983253 * 4.1929643 5.0389880 4.8577079 + 4 CARB 2.8220821 * 2.4215903 * 5.0431382 4.7489024 5.1102522 + 5 CARB 4.4909763 3.7105131 5.5562707 2.4461566 * 3.4325418 + 6 CARB 0.0000000 1.4101124 * 2.4054732 * 3.2732683 2.4192315 * + 7 CARB 1.4101124 * 0.0000000 3.7061473 2.8042700 * 2.9153583 * + 8 OXYG 2.4054732 * 3.7061473 0.0000000 4.3954894 2.2736799 * + 9 OXYG 3.2732683 2.8042700 * 4.3954894 0.0000000 3.0709655 + 10 OXYG 2.4192315 * 2.9153583 * 2.2736799 * 3.0709655 0.0000000 + 11 CARB 1.4790026 * 2.5790475 * 1.2396957 * 3.4201153 1.3808780 * + 12 CARB 3.2064418 2.4500600 * 4.5368181 1.2251834 * 2.7589501 * + 13 OXYG 2.4809025 * 1.4094470 * 4.2984865 2.3125205 * 2.7116037 * + 14 HYDR 3.2504420 3.8870418 2.3231472 * 3.7191340 0.9821231 * + 15 HYDR 2.1380368 * 3.3876999 2.4131228 * 5.0674301 3.9445004 + 16 HYDR 3.4086570 2.1355242 * 5.7974882 3.9475203 4.9494110 + 17 HYDR 3.4238732 3.8828100 4.8203698 6.0308138 5.7989748 + 18 HYDR 3.9072048 3.4019870 6.1031799 5.5963547 6.1746425 + 19 HYDR 4.5219293 3.9398449 5.2837195 3.1257169 3.0253051 + 20 HYDR 5.2260401 4.5515717 6.0538756 2.6132926 * 4.0041261 + 21 HYDR 5.0165767 3.9920025 6.3836851 3.1583706 4.2857172 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462554 * 4.5099520 3.7361629 4.3736932 1.0837696 * + 2 CARB 3.8377186 3.4317309 2.3776051 * 5.2766800 3.8690915 + 3 CARB 3.7514706 5.1146256 4.2045289 5.6458026 2.1613285 * + 4 CARB 4.2963888 4.6747858 3.6726466 6.0202161 3.4056664 + 5 CARB 4.4437829 1.4972603 * 2.3730640 * 3.9702166 6.5775129 + 6 CARB 1.4790026 * 3.2064418 2.4809025 * 3.2504420 2.1380368 * + 7 CARB 2.5790475 * 2.4500600 * 1.4094470 * 3.8870418 3.3876999 + 8 OXYG 1.2396957 * 4.5368181 4.2984865 2.3231472 * 2.4131228 * + 9 OXYG 3.4201153 1.2251834 * 2.3125205 * 3.7191340 5.0674301 + 10 OXYG 1.3808780 * 2.7589501 * 2.7116037 * 0.9821231 * 3.9445004 + 11 CARB 0.0000000 3.3902870 3.0610867 1.9327758 * 2.5776116 * + 12 CARB 3.3902870 0.0000000 1.4069458 * 3.5130024 5.2615037 + 13 OXYG 3.0610867 1.4069458 * 0.0000000 3.6494297 4.6101831 + 14 HYDR 1.9327758 * 3.5130024 3.6494297 0.0000000 4.4381311 + 15 HYDR 2.5776116 * 5.2615037 4.6101831 4.4381311 0.0000000 + 16 HYDR 4.7096143 3.5284759 2.5454355 * 5.9308203 4.9521672 + 17 HYDR 4.5965877 6.1781941 5.2888405 6.5223079 2.4935401 * + 18 HYDR 5.3812149 5.5227220 4.5282613 7.0951017 4.3101088 + 19 HYDR 4.2305091 2.1242702 * 2.6348356 * 3.4254948 6.5549023 + 20 HYDR 5.0445055 2.1282474 * 3.3142880 4.3739706 7.2306318 + 21 HYDR 5.2064884 2.1410173 * 2.6116952 * 4.9064500 7.1503973 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688400 2.1504965 * 3.4013372 5.9273436 6.5726863 + 2 CARB 1.0835454 * 3.4067550 2.1514498 * 5.0080935 5.4683015 + 3 CARB 3.4131114 1.0845028 * 2.1630113 * 6.6892953 7.2413807 + 4 CARB 2.1681426 * 2.1626428 * 1.0851522 * 6.2988975 6.7642888 + 5 CARB 4.5099327 7.5601342 6.7526733 1.0946607 * 1.0902649 * + 6 CARB 3.4086570 3.4238732 3.9072048 4.5219293 5.2260401 + 7 CARB 2.1355242 * 3.8828100 3.4019870 3.9398449 4.5515717 + 8 OXYG 5.7974882 4.8203698 6.1031799 5.2837195 6.0538756 + 9 OXYG 3.9475203 6.0308138 5.5963547 3.1257169 2.6132926 * + 10 OXYG 4.9494110 5.7989748 6.1746425 3.0253051 4.0041261 + 11 CARB 4.7096143 4.5965877 5.3812149 4.2305091 5.0445055 + 12 CARB 3.5284759 6.1781941 5.5227220 2.1242702 * 2.1282474 * + 13 OXYG 2.5454355 * 5.2888405 4.5282613 2.6348356 * 3.3142880 + 14 HYDR 5.9308203 6.5223079 7.0951017 3.4254948 4.3739706 + 15 HYDR 4.9521672 2.4935401 * 4.3101088 6.5549023 7.2306318 + 16 HYDR 0.0000000 4.3167506 2.4987337 * 5.0079335 5.3502892 + 17 HYDR 4.3167506 0.0000000 2.4989319 * 7.7635669 8.3020278 + 18 HYDR 2.4987337 * 2.4989319 * 0.0000000 7.1581106 7.5511252 + 19 HYDR 5.0079335 7.7635669 7.1581106 0.0000000 1.7908406 * + 20 HYDR 5.3502892 8.3020278 7.5511252 1.7908406 * 0.0000000 + 21 HYDR 4.2765596 7.8335918 6.6929721 1.7661226 * 1.7894960 * + + 21 HYDR + + 1 CARB 6.3231627 + 2 CARB 4.6387650 + 3 CARB 6.7554906 + 4 CARB 6.0284084 + 5 CARB 1.0946572 * + 6 CARB 5.0165767 + 7 CARB 3.9920025 + 8 OXYG 6.3836851 + 9 OXYG 3.1583706 + 10 OXYG 4.2857172 + 11 CARB 5.2064884 + 12 CARB 2.1410173 * + 13 OXYG 2.6116952 * + 14 HYDR 4.9064500 + 15 HYDR 7.1503973 + 16 HYDR 4.2765596 + 17 HYDR 7.8335918 + 18 HYDR 6.6929721 + 19 HYDR 1.7661226 * + 20 HYDR 1.7894960 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5020.9 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 5020.9 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448103791 -648.1448103791 0.004300056 0.001215086 0.000000000 1.000000000 25817087 595033 + 2 1 0 -648.1448417033 -0.0000313242 0.002076358 0.000776065 0.000000000 1.000000000 23825165 728631 + 3 2 0 -648.1448373849 0.0000043184 0.001191117 0.001247377 0.000000000 1.000000000 22481612 769196 + 4 3 0 -648.1448460206 -0.0000086357 0.000302589 0.000139474 0.000000000 1.000000000 21889978 785476 + 5 4 0 -648.1448462875 -0.0000002669 0.000048444 0.000030105 0.000000000 1.000000000 19994641 833506 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464832460 -0.0016369585 0.004363994 0.001228564 25816977 595043 + 7 6 0 -648.1465124872 -0.0000292412 0.002027745 0.000749792 23813492 729347 + 8 7 0 -648.1465084382 0.0000040490 0.001165353 0.001207598 22455327 769753 + 9 8 0 -648.1465166008 -0.0000081626 0.000298646 0.000139474 21844554 786524 + 10 9 0 -648.1465168672 -0.0000002664 0.000050471 0.000030638 20026232 832825 + 11 10 0 -648.1465168803 -0.0000000131 0.000031779 0.000023060 18700276 862632 + 12 11 0 -648.1465168838 -0.0000000035 0.000010252 0.000010773 17340025 894020 + 13 12 0 -648.1465168843 -0.0000000005 0.000003193 0.000003178 15803739 926319 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465168843 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219890718 + TOTAL ELECTRON NUMBER = 94.0001453561 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.08 TOTAL CPU TIME = 5120.9 ( 85.3 MIN) + TOTAL WALL CLOCK TIME= 5124.6 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5121.1 ( 85.4 MIN) + TOTAL WALL CLOCK TIME= 5124.8 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.17 TOTAL CPU TIME = 5151.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5154.9 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.00 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5157.9 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 38 ENERGY= -648.1465169 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000470 -0.0000248 -0.0001049 + 2 CARBON 6.0 -0.0000241 0.0000148 0.0000867 + 3 CARBON 6.0 -0.0000271 0.0000915 -0.0000489 + 4 CARBON 6.0 0.0001071 -0.0000960 0.0000196 + 5 CARBON 6.0 0.0000418 0.0000531 -0.0000043 + 6 CARBON 6.0 0.0000222 -0.0000364 0.0000880 + 7 CARBON 6.0 -0.0000805 0.0000250 -0.0000337 + 8 OXYGEN 8.0 -0.0000196 0.0000122 0.0000935 + 9 OXYGEN 8.0 0.0000005 0.0001294 -0.0000024 + 10 OXYGEN 8.0 -0.0000378 0.0000444 0.0000882 + 11 CARBON 6.0 0.0000297 -0.0000202 -0.0001323 + 12 CARBON 6.0 -0.0000166 -0.0002208 -0.0000029 + 13 OXYGEN 8.0 0.0000465 0.0000724 0.0000005 + 14 HYDROGEN 1.0 0.0000151 -0.0000224 -0.0000468 + 15 HYDROGEN 1.0 -0.0000357 -0.0000109 0.0000325 + 16 HYDROGEN 1.0 0.0000127 -0.0000134 -0.0000548 + 17 HYDROGEN 1.0 -0.0000024 -0.0000410 0.0000220 + 18 HYDROGEN 1.0 -0.0000544 0.0000340 -0.0000075 + 19 HYDROGEN 1.0 -0.0000092 0.0000043 -0.0000066 + 20 HYDROGEN 1.0 -0.0000052 -0.0000084 -0.0000020 + 21 HYDROGEN 1.0 -0.0000099 0.0000133 0.0000160 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7008454 0.0000073 + 2 SYM.CRD. 1.0763325 0.0000085 + 3 SYM.CRD. 0.1370631 0.0000084 + 4 SYM.CRD. -0.8729142 0.0000158 + 5 SYM.CRD. 1.4582790 0.0000046 + 6 SYM.CRD. -2.9208695 0.0000086 + 7 SYM.CRD. 0.8469860 -0.0000246 + 8 SYM.CRD. 0.2446269 0.0000251 + 9 SYM.CRD. 1.5163510 -0.0000040 + 10 SYM.CRD. 0.8204491 -0.0000108 + 11 SYM.CRD. 0.2644265 -0.0000056 + 12 SYM.CRD. -0.8953153 0.0000258 + 13 SYM.CRD. -3.0867125 -0.0000329 + 14 SYM.CRD. 0.2015152 -0.0000347 + 15 SYM.CRD. 1.3287266 0.0000257 + 16 SYM.CRD. 1.6457499 -0.0000456 + 17 SYM.CRD. 0.5133507 0.0000413 + 18 SYM.CRD. -0.6922941 0.0000062 + 19 SYM.CRD. 0.1463041 -0.0000286 + 20 SYM.CRD. -1.6048294 -0.0000118 + 21 SYM.CRD. -1.1445814 0.0000005 + 22 SYM.CRD. -1.3184542 -0.0000221 + 23 SYM.CRD. -1.3505848 0.0000171 + 24 SYM.CRD. 0.9392952 -0.0000046 + 25 SYM.CRD. -0.0844321 0.0000095 + 26 SYM.CRD. -0.3145320 0.0000034 + 27 SYM.CRD. 2.6125357 0.0000091 + 28 SYM.CRD. 0.2518006 0.0000047 + 29 SYM.CRD. -0.7736380 -0.0000290 + 30 SYM.CRD. -2.1529513 -0.0000268 + 31 SYM.CRD. -0.6180109 0.0000222 + 32 SYM.CRD. -0.6372813 -0.0000081 + 33 SYM.CRD. 0.4983095 -0.0000062 + 34 SYM.CRD. -0.0021441 -0.0000439 + 35 SYM.CRD. -0.6031805 0.0000256 + 36 SYM.CRD. 0.5674867 0.0000090 + 37 SYM.CRD. -0.0518234 0.0000001 + 38 SYM.CRD. 0.2195527 -0.0000196 + 39 SYM.CRD. 0.0093117 -0.0000175 + 40 SYM.CRD. 0.1388055 -0.0000108 + 41 SYM.CRD. 0.0634294 -0.0000865 + 42 SYM.CRD. -0.4367936 0.0000659 + 43 SYM.CRD. 0.1942489 -0.0000641 + 44 SYM.CRD. -0.0047982 0.0000063 + 45 SYM.CRD. 0.1715602 -0.0000276 + 46 SYM.CRD. 0.1207018 -0.0000878 + 47 SYM.CRD. 0.0438524 0.0000223 + 48 SYM.CRD. 1.0062132 -0.0000488 + 49 SYM.CRD. -0.1188952 -0.0000240 + 50 SYM.CRD. -0.3544487 0.0000050 + 51 SYM.CRD. -0.6290962 0.0000409 + 52 SYM.CRD. 0.4226638 0.0000053 + 53 SYM.CRD. 0.5098550 -0.0000232 + 54 SYM.CRD. -0.2207333 -0.0000799 + 55 SYM.CRD. 0.5517624 -0.0000107 + 56 SYM.CRD. 0.3530985 0.0000191 + 57 SYM.CRD. 0.2712385 -0.0000437 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002275 RMS GRADIENT = 0.0000566 + + NSERCH: 38 E= -648.1465168843 GRAD. MAX= 0.0002275 R.M.S.= 0.0000566 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004555 + PREDICTED ENERGY CHANGE WAS -0.0000003204 RATIO= 1.421 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006548 + RADIUS OF STEP TAKEN= 0.00655 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000633 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888149375 -0.1915420199 0.3206533009 + CARBON 6.0 0.8085025931 2.0791518544 -0.6614961004 + CARBON 6.0 2.8390302999 0.9363299378 -0.0025114509 + CARBON 6.0 2.1956355259 2.0762601433 -0.5021550743 + CARBON 6.0 -3.6417484474 0.9480315799 -0.0846540664 + CARBON 6.0 0.6886389051 -0.2173842073 0.1553227035 + CARBON 6.0 0.0604625793 0.9464985768 -0.3335120071 + OXYGEN 8.0 0.6044264571 -2.4623170232 1.0152790278 + OXYGEN 8.0 -1.9196514872 1.0789936920 1.6477083778 + OXYGEN 8.0 -1.3205938528 -1.5640306638 0.2047293825 + CARBON 6.0 0.0249816759 -1.4916585203 0.5064638973 + CARBON 6.0 -2.2529040365 1.0188936938 0.4702654305 + OXYGEN 8.0 -1.3237061591 1.0298550403 -0.5861961151 + HYDROGEN 1.0 -1.6573280567 -2.4430004618 0.4850786513 + HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250071 + HYDROGEN 1.0 0.2852413776 2.9490342968 -1.0403972183 + HYDROGEN 1.0 3.9152252380 0.9281007895 0.1312156668 + HYDROGEN 1.0 2.7687640014 2.9606551510 -0.7608476868 + HYDROGEN 1.0 -3.7556655228 0.0152566838 -0.6461506145 + HYDROGEN 1.0 -4.3649343862 0.9851391983 0.7304020835 + HYDROGEN 1.0 -3.8183317003 1.7752844948 -0.7794060695 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480141 1.0837625 + 2 STRETCH 1 6 2.6647783 1.4101400 + 3 STRETCH 1 3 2.6316453 1.3926068 + 4 STRETCH 2 7 2.6388864 1.3964386 + 5 STRETCH 2 4 2.6385446 1.3962577 + 6 STRETCH 2 16 2.0475980 1.0835423 + 7 STRETCH 3 4 2.6476683 1.4010858 + 8 STRETCH 3 17 2.0494130 1.0845027 + 9 STRETCH 4 18 2.0506380 1.0851510 + 10 STRETCH 5 20 2.0603139 1.0902713 + 11 STRETCH 5 12 2.8294480 1.4972795 + 12 STRETCH 5 21 2.0685460 1.0946275 + 13 STRETCH 5 19 2.0686454 1.0946801 + 14 STRETCH 6 11 2.7949527 1.4790254 + 15 STRETCH 6 7 2.6645726 1.4100312 + 16 STRETCH 7 13 2.6635892 1.4095108 + 17 STRETCH 8 11 2.3426712 1.2396883 + 18 STRETCH 9 12 2.3152353 1.2251699 + 19 STRETCH 10 14 1.8559510 0.9821270 + 20 STRETCH 10 11 2.6095022 1.3808892 + 21 STRETCH 12 13 2.6588383 1.4069967 + 22 BEND 1 3 17 2.0941946 119.9885108 + 23 BEND 1 3 4 2.0878367 119.6242332 + 24 BEND 1 6 11 2.0191645 115.6896022 + 25 BEND 1 6 7 2.0576836 117.8965842 + 26 BEND 2 7 13 2.0219153 115.8472121 + 27 BEND 2 4 3 2.0927701 119.9068956 + 28 BEND 2 7 6 2.1086421 120.8162938 + 29 BEND 2 4 18 2.0895643 119.7232148 + 30 BEND 3 1 6 2.1206251 121.5028710 + 31 BEND 3 1 15 2.1127960 121.0542923 + 32 BEND 3 4 18 2.1008323 120.3688236 + 33 BEND 4 3 17 2.1011520 120.3871415 + 34 BEND 4 2 16 2.1192054 121.4215264 + 35 BEND 4 2 7 2.0986645 120.2446158 + 36 BEND 5 12 13 1.9120506 109.5524300 + 37 BEND 5 12 9 2.2278779 127.6480030 + 38 BEND 6 11 8 2.1679637 124.2151693 + 39 BEND 6 7 13 2.1513182 123.2614548 + 40 BEND 6 1 15 2.0497517 117.4421191 + 41 BEND 6 11 10 2.0158599 115.5002628 + 42 BEND 7 13 12 2.1100200 120.8952414 + 43 BEND 7 6 11 2.2062771 126.4103684 + 44 BEND 7 2 16 2.0653141 118.3337834 + 45 BEND 8 11 10 2.0991429 120.2720305 + 46 BEND 9 12 13 2.1431296 122.7922829 + 47 BEND 11 10 14 1.8950758 108.5798450 + 48 BEND 12 5 19 1.9038785 109.0842040 + 49 BEND 12 5 21 1.9274037 110.4320946 + 50 BEND 12 5 20 1.9140957 109.6696056 + 51 BEND 19 5 21 1.8771901 107.5550696 + 52 BEND 19 5 20 1.9213611 110.0858816 + 53 BEND 20 5 21 1.9195779 109.9837110 + 54 TORSION 1 6 7 13 3.1011908 177.6851463 + 55 TORSION 1 3 4 18 -3.1381861 -179.8048188 + 56 TORSION 1 6 7 2 0.0168912 0.9677927 + 57 TORSION 1 3 4 2 0.0099797 0.5717958 + 58 TORSION 1 6 11 10 -3.0213407 -173.1100732 + 59 TORSION 1 6 11 8 0.0977489 5.6005993 + 60 TORSION 2 7 6 11 -3.1123578 -178.3249676 + 61 TORSION 2 4 3 17 -3.1337619 -179.5513316 + 62 TORSION 2 7 13 12 -1.9875173 -113.8763525 + 63 TORSION 3 1 6 7 -0.0148032 -0.8481628 + 64 TORSION 3 4 2 16 3.1354874 179.6501955 + 65 TORSION 3 4 2 7 -0.0078656 -0.4506679 + 66 TORSION 3 1 6 11 3.1157658 178.5202327 + 67 TORSION 4 2 7 13 -3.0942157 -177.2854989 + 68 TORSION 4 3 1 15 3.1376360 179.7733003 + 69 TORSION 4 2 7 6 -0.0058515 -0.3352643 + 70 TORSION 4 3 1 6 0.0015603 0.0893968 + 71 TORSION 5 12 13 7 -3.0204689 -173.0601216 + 72 TORSION 6 11 10 14 -3.1334661 -179.5343833 + 73 TORSION 6 7 13 12 1.2087463 69.2560602 + 74 TORSION 6 7 2 16 3.1340345 179.5669482 + 75 TORSION 6 1 3 17 -3.1378921 -179.7879731 + 76 TORSION 7 6 11 10 0.1081461 6.1963139 + 77 TORSION 7 6 11 8 -3.0559496 -175.0930136 + 78 TORSION 7 2 4 18 3.1402575 179.9234999 + 79 TORSION 7 6 1 15 3.1321149 179.4569641 + 80 TORSION 7 13 12 9 0.1370653 7.8532610 + 81 TORSION 8 11 10 14 0.0296729 1.7001313 + 82 TORSION 9 12 5 19 -2.0778331 -119.0510662 + 83 TORSION 9 12 5 21 2.1458561 122.9485002 + 84 TORSION 9 12 5 20 0.0276701 1.5853817 + 85 TORSION 11 6 1 15 -0.0205013 -1.1746403 + 86 TORSION 11 6 7 13 -0.0280582 -1.6076140 + 87 TORSION 13 12 5 19 1.0806850 61.9186873 + 88 TORSION 13 12 5 21 -0.9788111 -56.0817463 + 89 TORSION 13 12 5 20 -3.0969971 -177.4448648 + 90 TORSION 13 7 2 16 0.0456703 2.6167136 + 91 TORSION 15 1 3 17 -0.0018164 -0.1040696 + 92 TORSION 16 2 4 18 0.0004252 0.0243634 + 93 TORSION 17 3 4 18 0.0012576 0.0720537 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856539 * 1.3926068 * 2.4148190 * 5.8568130 + 2 CARB 2.7856539 * 0.0000000 2.4214346 * 1.3962577 * 4.6278412 + 3 CARB 1.3926068 * 2.4214346 * 0.0000000 1.4010858 * 6.4813099 + 4 CARB 2.4148190 * 1.3962577 * 1.4010858 * 0.0000000 5.9600552 + 5 CARB 5.8568130 4.6278412 6.4813099 5.9600552 0.0000000 + 6 CARB 1.4101400 * 2.4404176 * 2.4454347 * 2.8220773 * 4.4908838 + 7 CARB 2.4160468 * 1.3964386 * 2.7982322 * 2.4215213 * 3.7105659 + 8 OXYG 2.8004166 * 4.8454269 4.1928693 5.0431374 5.5561076 + 9 OXYG 4.4094375 3.7115450 5.0387132 4.7488989 2.4461906 * + 10 OXYG 3.6771228 4.3076881 4.8576975 5.1103103 3.4324857 + 11 CARB 2.4462699 * 3.8378018 3.7514069 4.2964048 4.4436942 + 12 CARB 4.5097741 3.4317987 5.1145019 4.6747331 1.4972795 * + 13 OXYG 3.7362397 2.3776055 * 4.2044987 3.6725730 2.3730907 * + 14 HYDR 4.3737499 5.2768187 5.6457822 6.0202720 3.9700904 + 15 HYDR 1.0837625 * 3.8691751 2.1612481 * 3.4057181 6.5774843 + 16 HYDR 3.8689218 1.0835423 * 3.4132131 2.1681894 * 4.5098454 + 17 HYDR 2.1506420 * 3.4066165 1.0845027 * 2.1625025 * 7.5600826 + 18 HYDR 3.4012236 2.1516374 * 2.1628462 * 1.0851510 * 6.7529669 + 19 HYDR 5.9275144 5.0091446 6.6897429 6.2997186 1.0946801 * + 20 HYDR 6.5729258 5.4679699 7.2413156 6.7639352 1.0902713 * + 21 HYDR 6.3224140 4.6383007 6.7548411 6.0278733 1.0946275 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101400 * 2.4160468 * 2.8004166 * 4.4094375 3.6771228 + 2 CARB 2.4404176 * 1.3964386 * 4.8454269 3.7115450 4.3076881 + 3 CARB 2.4454347 * 2.7982322 * 4.1928693 5.0387132 4.8576975 + 4 CARB 2.8220773 * 2.4215213 * 5.0431374 4.7488989 5.1103103 + 5 CARB 4.4908838 3.7105659 5.5561076 2.4461906 * 3.4324857 + 6 CARB 0.0000000 1.4100312 * 2.4054812 * 3.2727648 2.4192796 * + 7 CARB 1.4100312 * 0.0000000 3.7060974 2.8042184 * 2.9154378 * + 8 OXYG 2.4054812 * 3.7060974 0.0000000 4.3945214 2.2736781 * + 9 OXYG 3.2727648 2.8042184 * 4.3945214 0.0000000 3.0702828 + 10 OXYG 2.4192796 * 2.9154378 * 2.2736781 * 3.0702828 0.0000000 + 11 CARB 1.4790254 * 2.5790363 * 1.2396883 * 3.4193991 1.3808892 * + 12 CARB 3.2062824 2.4500948 * 4.5365411 1.2251699 * 2.7588421 * + 13 OXYG 2.4809249 * 1.4095108 * 4.2985676 2.3125516 * 2.7117920 * + 14 HYDR 3.2504873 3.8871068 2.3231485 * 3.7181937 0.9821270 * + 15 HYDR 2.1381388 * 3.3876981 2.4131702 * 5.0668524 3.9446080 + 16 HYDR 3.4086188 2.1355003 * 5.7974483 3.9477229 4.9494244 + 17 HYDR 3.4239709 3.8827188 4.8205694 6.0306140 5.7991314 + 18 HYDR 3.9072014 3.4021080 6.1030820 5.5966983 6.1747849 + 19 HYDR 4.5219822 3.9405314 5.2829085 3.1247837 3.0245197 + 20 HYDR 5.2264119 4.5516530 6.0548044 2.6133633 * 4.0053225 + 21 HYDR 5.0156984 3.9913347 6.3827072 3.1592233 4.2846520 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462699 * 4.5097741 3.7362397 4.3737499 1.0837625 * + 2 CARB 3.8378018 3.4317987 2.3776055 * 5.2768187 3.8691751 + 3 CARB 3.7514069 5.1145019 4.2044987 5.6457822 2.1612481 * + 4 CARB 4.2964048 4.6747331 3.6725730 6.0202720 3.4057181 + 5 CARB 4.4436942 1.4972795 * 2.3730907 * 3.9700904 6.5774843 + 6 CARB 1.4790254 * 3.2062824 2.4809249 * 3.2504873 2.1381388 * + 7 CARB 2.5790363 * 2.4500948 * 1.4095108 * 3.8871068 3.3876981 + 8 OXYG 1.2396883 * 4.5365411 4.2985676 2.3231485 * 2.4131702 * + 9 OXYG 3.4193991 1.2251699 * 2.3125516 * 3.7181937 5.0668524 + 10 OXYG 1.3808892 * 2.7588421 * 2.7117920 * 0.9821270 * 3.9446080 + 11 CARB 0.0000000 3.3901248 3.0611918 1.9327894 * 2.5776919 * + 12 CARB 3.3901248 0.0000000 1.4069967 * 3.5127826 5.2613823 + 13 OXYG 3.0611918 1.4069967 * 0.0000000 3.6496107 4.6103025 + 14 HYDR 1.9327894 * 3.5127826 3.6496107 0.0000000 4.4382318 + 15 HYDR 2.5776919 * 5.2613823 4.6103025 4.4382318 0.0000000 + 16 HYDR 4.7095931 3.5284170 2.5452426 * 5.9308255 4.9522427 + 17 HYDR 4.5967425 6.1781079 5.2888029 6.5224913 2.4937531 * + 18 HYDR 5.3812189 5.5229727 4.5284439 7.0952179 4.3099040 + 19 HYDR 4.2299654 2.1241384 * 2.6357979 * 3.4242850 6.5548465 + 20 HYDR 5.0453977 2.1282581 * 3.3142872 4.3753237 7.2311503 + 21 HYDR 5.2055198 2.1411141 * 2.6107761 * 4.9053834 7.1496426 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689218 2.1506420 * 3.4012236 5.9275144 6.5729258 + 2 CARB 1.0835423 * 3.4066165 2.1516374 * 5.0091446 5.4679699 + 3 CARB 3.4132131 1.0845027 * 2.1628462 * 6.6897429 7.2413156 + 4 CARB 2.1681894 * 2.1625025 * 1.0851510 * 6.2997186 6.7639352 + 5 CARB 4.5098454 7.5600826 6.7529669 1.0946801 * 1.0902713 * + 6 CARB 3.4086188 3.4239709 3.9072014 4.5219822 5.2264119 + 7 CARB 2.1355003 * 3.8827188 3.4021080 3.9405314 4.5516530 + 8 OXYG 5.7974483 4.8205694 6.1030820 5.2829085 6.0548044 + 9 OXYG 3.9477229 6.0306140 5.5966983 3.1247837 2.6133633 * + 10 OXYG 4.9494244 5.7991314 6.1747849 3.0245197 4.0053225 + 11 CARB 4.7095931 4.5967425 5.3812189 4.2299654 5.0453977 + 12 CARB 3.5284170 6.1781079 5.5229727 2.1241384 * 2.1282581 * + 13 OXYG 2.5452426 * 5.2888029 4.5284439 2.6357979 * 3.3142872 + 14 HYDR 5.9308255 6.5224913 7.0952179 3.4242850 4.3753237 + 15 HYDR 4.9522427 2.4937531 * 4.3099040 6.5548465 7.2311503 + 16 HYDR 0.0000000 4.3166691 2.4992334 * 5.0091327 5.3494625 + 17 HYDR 4.3166691 0.0000000 2.4982849 * 7.7640291 8.3020071 + 18 HYDR 2.4992334 * 2.4982849 * 0.0000000 7.1593790 7.5509034 + 19 HYDR 5.0091327 7.7640291 7.1593790 0.0000000 1.7907479 * + 20 HYDR 5.3494625 8.3020071 7.5509034 1.7907479 * 0.0000000 + 21 HYDR 4.2761100 7.8329340 6.6929274 1.7661772 * 1.7895879 * + + 21 HYDR + + 1 CARB 6.3224140 + 2 CARB 4.6383007 + 3 CARB 6.7548411 + 4 CARB 6.0278733 + 5 CARB 1.0946275 * + 6 CARB 5.0156984 + 7 CARB 3.9913347 + 8 OXYG 6.3827072 + 9 OXYG 3.1592233 + 10 OXYG 4.2846520 + 11 CARB 5.2055198 + 12 CARB 2.1411141 * + 13 OXYG 2.6107761 * + 14 HYDR 4.9053834 + 15 HYDR 7.1496426 + 16 HYDR 4.2761100 + 17 HYDR 7.8329340 + 18 HYDR 6.6929274 + 19 HYDR 1.7661772 * + 20 HYDR 1.7895879 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5158.0 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5158.0 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448074013 -648.1448074013 0.004292462 0.001221365 0.000000000 1.000000000 25817890 595017 + 2 1 0 -648.1448378205 -0.0000304192 0.002071705 0.000781820 0.000000000 1.000000000 23822372 728810 + 3 2 0 -648.1448336527 0.0000041678 0.001186729 0.001240340 0.000000000 1.000000000 22476347 769399 + 4 3 0 -648.1448421796 -0.0000085269 0.000302624 0.000140275 0.000000000 1.000000000 21880673 785726 + 5 4 0 -648.1448424493 -0.0000002697 0.000048319 0.000029720 0.000000000 1.000000000 20002303 833385 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464835815 -0.0016411322 0.004366837 0.001228720 25817831 595031 + 7 6 0 -648.1465128105 -0.0000292290 0.002026766 0.000750048 23814050 729335 + 8 7 0 -648.1465087580 0.0000040525 0.001165664 0.001208100 22456261 769742 + 9 8 0 -648.1465169231 -0.0000081651 0.000298275 0.000139420 21845813 786502 + 10 9 0 -648.1465171890 -0.0000002660 0.000050502 0.000030655 20026284 832817 + 11 10 0 -648.1465172022 -0.0000000131 0.000031768 0.000023059 18700080 862643 + 12 11 0 -648.1465172056 -0.0000000035 0.000010248 0.000010772 17339019 894056 + 13 12 0 -648.1465172062 -0.0000000005 0.000003190 0.000003179 15804707 926288 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465172062 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219483757 + TOTAL ELECTRON NUMBER = 94.0001406868 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 100.10 TOTAL CPU TIME = 5254.4 ( 87.6 MIN) + TOTAL WALL CLOCK TIME= 5258.2 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5254.6 ( 87.6 MIN) + TOTAL WALL CLOCK TIME= 5258.4 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.16 TOTAL CPU TIME = 5284.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5288.5 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.98 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 39 ENERGY= -648.1465172 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000505 0.0000079 -0.0000271 + 2 CARBON 6.0 0.0000200 0.0000394 0.0000783 + 3 CARBON 6.0 -0.0000101 -0.0000144 -0.0000365 + 4 CARBON 6.0 0.0000185 -0.0000303 -0.0000086 + 5 CARBON 6.0 0.0000282 0.0000605 -0.0000225 + 6 CARBON 6.0 -0.0000131 0.0000096 0.0000473 + 7 CARBON 6.0 -0.0000324 -0.0000368 -0.0000133 + 8 OXYGEN 8.0 -0.0000266 0.0000231 0.0001069 + 9 OXYGEN 8.0 0.0000037 0.0001125 -0.0000129 + 10 OXYGEN 8.0 -0.0000469 0.0000478 0.0001000 + 11 CARBON 6.0 0.0000485 -0.0000501 -0.0001710 + 12 CARBON 6.0 -0.0000214 -0.0001997 0.0000324 + 13 OXYGEN 8.0 0.0000281 0.0000779 -0.0000220 + 14 HYDROGEN 1.0 0.0000109 -0.0000240 -0.0000414 + 15 HYDROGEN 1.0 -0.0000240 -0.0000093 0.0000126 + 16 HYDROGEN 1.0 0.0000019 -0.0000191 -0.0000486 + 17 HYDROGEN 1.0 0.0000000 -0.0000072 0.0000033 + 18 HYDROGEN 1.0 -0.0000165 0.0000129 0.0000062 + 19 HYDROGEN 1.0 -0.0000104 -0.0000020 0.0000050 + 20 HYDROGEN 1.0 -0.0000049 -0.0000099 -0.0000018 + 21 HYDROGEN 1.0 -0.0000038 0.0000114 0.0000138 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7007874 0.0000153 + 2 SYM.CRD. 1.0762535 0.0000078 + 3 SYM.CRD. 0.1371708 0.0000016 + 4 SYM.CRD. -0.8725862 0.0000072 + 5 SYM.CRD. 1.4583253 0.0000078 + 6 SYM.CRD. -2.9208738 -0.0000078 + 7 SYM.CRD. 0.8468957 -0.0000204 + 8 SYM.CRD. 0.2454495 0.0000354 + 9 SYM.CRD. 1.5163906 0.0000002 + 10 SYM.CRD. 0.8204935 0.0000010 + 11 SYM.CRD. 0.2643443 0.0000023 + 12 SYM.CRD. -0.8952939 0.0000095 + 13 SYM.CRD. -3.0865471 -0.0000140 + 14 SYM.CRD. 0.2015394 -0.0000200 + 15 SYM.CRD. 1.3285823 0.0000134 + 16 SYM.CRD. 1.6459510 -0.0000041 + 17 SYM.CRD. 0.5133867 0.0000330 + 18 SYM.CRD. -0.6925321 -0.0000111 + 19 SYM.CRD. 0.1473226 -0.0000182 + 20 SYM.CRD. -1.6051606 -0.0000044 + 21 SYM.CRD. -1.1442263 0.0000068 + 22 SYM.CRD. -1.3179818 -0.0000055 + 23 SYM.CRD. -1.3508567 0.0000042 + 24 SYM.CRD. 0.9387647 -0.0000044 + 25 SYM.CRD. -0.0843384 0.0000115 + 26 SYM.CRD. -0.3146474 -0.0000025 + 27 SYM.CRD. 2.6125502 0.0000103 + 28 SYM.CRD. 0.2534603 0.0000078 + 29 SYM.CRD. -0.7724965 -0.0000276 + 30 SYM.CRD. -2.1524673 -0.0000105 + 31 SYM.CRD. -0.6187197 0.0000179 + 32 SYM.CRD. -0.6362200 -0.0000008 + 33 SYM.CRD. 0.4987218 -0.0000014 + 34 SYM.CRD. -0.0015625 -0.0000136 + 35 SYM.CRD. -0.6022653 -0.0000022 + 36 SYM.CRD. 0.5682307 -0.0000025 + 37 SYM.CRD. -0.0515332 -0.0000015 + 38 SYM.CRD. 0.2197737 -0.0000066 + 39 SYM.CRD. 0.0092922 -0.0000447 + 40 SYM.CRD. 0.1386148 -0.0000180 + 41 SYM.CRD. 0.0638870 -0.0000347 + 42 SYM.CRD. -0.4368236 0.0000725 + 43 SYM.CRD. 0.1946984 -0.0000053 + 44 SYM.CRD. -0.0048391 0.0000135 + 45 SYM.CRD. 0.1716342 -0.0000434 + 46 SYM.CRD. 0.1208980 -0.0000294 + 47 SYM.CRD. 0.0437998 0.0000029 + 48 SYM.CRD. 1.0065362 -0.0000501 + 49 SYM.CRD. -0.1185969 -0.0000049 + 50 SYM.CRD. -0.3543055 0.0000213 + 51 SYM.CRD. -0.6288600 0.0000634 + 52 SYM.CRD. 0.4224438 0.0000020 + 53 SYM.CRD. 0.5097902 -0.0000409 + 54 SYM.CRD. -0.2202994 -0.0000808 + 55 SYM.CRD. 0.5521265 0.0000073 + 56 SYM.CRD. 0.3531550 0.0000257 + 57 SYM.CRD. 0.2714902 -0.0000319 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002067 RMS GRADIENT = 0.0000489 + + NSERCH: 39 E= -648.1465172062 GRAD. MAX= 0.0002067 R.M.S.= 0.0000489 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003218 + PREDICTED ENERGY CHANGE WAS -0.0000002287 RATIO= 1.407 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004443 + RADIUS OF STEP TAKEN= 0.00444 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000232 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322440 + CARBON 6.0 0.8085347112 2.0792053235 -0.6616722681 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580201 + CARBON 6.0 2.1956150498 2.0762747347 -0.5022832466 + CARBON 6.0 -3.6417220400 0.9481294140 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209982 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227372 -0.3336173994 + OXYGEN 8.0 0.6043211273 -2.4621882505 1.0154184339 + OXYGEN 8.0 -1.9194346075 1.0783665087 1.6477195697 + OXYGEN 8.0 -1.3206255594 -1.5640553574 0.2045368261 + CARBON 6.0 0.0248774617 -1.4915809000 0.5065299891 + CARBON 6.0 -2.2528081940 1.0189948042 0.4702758737 + OXYGEN 8.0 -1.3237103674 1.0299894969 -0.5862683758 + HYDROGEN 1.0 -1.6574607071 -2.4428812002 0.4851919851 + HYDROGEN 1.0 2.5629826418 -1.0868229390 0.7055410476 + HYDROGEN 1.0 0.2851764003 2.9490777384 -1.0404519674 + HYDROGEN 1.0 3.9151733736 0.9283177676 0.1311360184 + HYDROGEN 1.0 2.7691373037 2.9604225931 -0.7609411409 + HYDROGEN 1.0 -3.7558831521 0.0146526911 -0.6448400956 + HYDROGEN 1.0 -4.3648541082 0.9863859977 0.7305131084 + HYDROGEN 1.0 -3.8180206658 1.7745419674 -0.7803337042 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480016 1.0837559 + 2 STRETCH 1 6 2.6648132 1.4101585 + 3 STRETCH 1 3 2.6315879 1.3925764 + 4 STRETCH 2 7 2.6389364 1.3964651 + 5 STRETCH 2 4 2.6384563 1.3962111 + 6 STRETCH 2 16 2.0475911 1.0835386 + 7 STRETCH 3 4 2.6478017 1.4011564 + 8 STRETCH 3 17 2.0494120 1.0845022 + 9 STRETCH 4 18 2.0506349 1.0851494 + 10 STRETCH 5 20 2.0603148 1.0902717 + 11 STRETCH 5 12 2.8294962 1.4973050 + 12 STRETCH 5 21 2.0685122 1.0946096 + 13 STRETCH 5 19 2.0686671 1.0946916 + 14 STRETCH 6 11 2.7949969 1.4790488 + 15 STRETCH 6 7 2.6644678 1.4099758 + 16 STRETCH 7 13 2.6637060 1.4095726 + 17 STRETCH 8 11 2.3426513 1.2396778 + 18 STRETCH 9 12 2.3152318 1.2251680 + 19 STRETCH 10 14 1.8559381 0.9821202 + 20 STRETCH 10 11 2.6094857 1.3808804 + 21 STRETCH 12 13 2.6588313 1.4069930 + 22 BEND 1 3 17 2.0944433 120.0027614 + 23 BEND 1 3 4 2.0878873 119.6271307 + 24 BEND 1 6 11 2.0191299 115.6876231 + 25 BEND 1 6 7 2.0576651 117.8955247 + 26 BEND 2 7 13 2.0218150 115.8414651 + 27 BEND 2 4 3 2.0927576 119.9061781 + 28 BEND 2 7 6 2.1087514 120.8225550 + 29 BEND 2 4 18 2.0899457 119.7450670 + 30 BEND 3 1 6 2.1205718 121.4998136 + 31 BEND 3 1 15 2.1126571 121.0463336 + 32 BEND 3 4 18 2.1004634 120.3476884 + 33 BEND 4 3 17 2.1008527 120.3699959 + 34 BEND 4 2 16 2.1193362 121.4290174 + 35 BEND 4 2 7 2.0985859 120.2401128 + 36 BEND 5 12 13 1.9120421 109.5519438 + 37 BEND 5 12 9 2.2278771 127.6479577 + 38 BEND 6 11 8 2.1679358 124.2135717 + 39 BEND 6 7 13 2.1513149 123.2612667 + 40 BEND 6 1 15 2.0499415 117.4529953 + 41 BEND 6 11 10 2.0158651 115.5005596 + 42 BEND 7 13 12 2.1099540 120.8914570 + 43 BEND 7 6 11 2.2063321 126.4135150 + 44 BEND 7 2 16 2.0652623 118.3308117 + 45 BEND 8 11 10 2.0991615 120.2730918 + 46 BEND 9 12 13 2.1431496 122.7934272 + 47 BEND 11 10 14 1.8951005 108.5812606 + 48 BEND 12 5 19 1.9036609 109.0717347 + 49 BEND 12 5 21 1.9275203 110.4387767 + 50 BEND 12 5 20 1.9140779 109.6685880 + 51 BEND 19 5 21 1.8772191 107.5567305 + 52 BEND 19 5 20 1.9213141 110.0831889 + 53 BEND 20 5 21 1.9197122 109.9914067 + 54 TORSION 1 6 7 13 3.1014943 177.7025359 + 55 TORSION 1 3 4 18 -3.1382905 -179.8108019 + 56 TORSION 1 6 7 2 0.0170733 0.9782262 + 57 TORSION 1 3 4 2 0.0098758 0.5658428 + 58 TORSION 1 6 11 10 -3.0213340 -173.1096842 + 59 TORSION 1 6 11 8 0.0975421 5.5887491 + 60 TORSION 2 7 6 11 -3.1123704 -178.3256870 + 61 TORSION 2 4 3 17 -3.1338411 -179.5558671 + 62 TORSION 2 7 13 12 -1.9875960 -113.8808643 + 63 TORSION 3 1 6 7 -0.0151514 -0.8681111 + 64 TORSION 3 4 2 16 3.1352227 179.6350294 + 65 TORSION 3 4 2 7 -0.0079243 -0.4540296 + 66 TORSION 3 1 6 11 3.1155921 178.5102800 + 67 TORSION 4 2 7 13 -3.0943140 -177.2911308 + 68 TORSION 4 3 1 15 3.1374362 179.7618545 + 69 TORSION 4 2 7 6 -0.0058345 -0.3342931 + 70 TORSION 4 3 1 6 0.0018736 0.1073509 + 71 TORSION 5 12 13 7 -3.0203767 -173.0548401 + 72 TORSION 6 11 10 14 -3.1331813 -179.5180645 + 73 TORSION 6 7 13 12 1.2085455 69.2445552 + 74 TORSION 6 7 2 16 3.1342513 179.5793732 + 75 TORSION 6 1 3 17 -3.1376027 -179.7713921 + 76 TORSION 7 6 11 10 0.1083439 6.2076454 + 77 TORSION 7 6 11 8 -3.0559654 -175.0939213 + 78 TORSION 7 2 4 18 3.1402022 179.9203305 + 79 TORSION 7 6 1 15 3.1322631 179.4654563 + 80 TORSION 7 13 12 9 0.1364723 7.8192863 + 81 TORSION 8 11 10 14 0.0301629 1.7282059 + 82 TORSION 9 12 5 19 -2.0757555 -118.9320277 + 83 TORSION 9 12 5 21 2.1479615 123.0691274 + 84 TORSION 9 12 5 20 0.0295442 1.6927599 + 85 TORSION 11 6 1 15 -0.0201787 -1.1561526 + 86 TORSION 11 6 7 13 -0.0279493 -1.6013773 + 87 TORSION 13 12 5 19 1.0820349 61.9960339 + 88 TORSION 13 12 5 21 -0.9774334 -56.0028110 + 89 TORSION 13 12 5 20 -3.0958507 -177.3791784 + 90 TORSION 13 7 2 16 0.0457719 2.6225355 + 91 TORSION 15 1 3 17 -0.0020401 -0.1168886 + 92 TORSION 16 2 4 18 0.0001639 0.0093895 + 93 TORSION 17 3 4 18 0.0011779 0.0674882 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857317 * 1.3925764 * 2.4148894 * 5.8567193 + 2 CARB 2.7857317 * 0.0000000 2.4214466 * 1.3962111 * 4.6278722 + 3 CARB 1.3925764 * 2.4214466 * 0.0000000 1.4011564 * 6.4812132 + 4 CARB 2.4148894 * 1.3962111 * 1.4011564 * 0.0000000 5.9600107 + 5 CARB 5.8567193 4.6278722 6.4812132 5.9600107 0.0000000 + 6 CARB 1.4101585 * 2.4404680 * 2.4453879 * 2.8220890 * 4.4907967 + 7 CARB 2.4160016 * 1.3964651 * 2.7981242 * 2.4214490 * 3.7106124 + 8 OXYG 2.8003629 * 4.8454713 4.1927883 5.0431420 5.5559926 + 9 OXYG 4.4088781 3.7117093 5.0384116 4.7488911 2.4462120 * + 10 OXYG 3.6771335 4.3077825 4.8576568 5.1103372 3.4325101 + 11 CARB 2.4462788 * 3.8378809 3.7513711 4.2964403 4.4435909 + 12 CARB 4.5095964 3.4317886 5.1143351 4.6746317 1.4973050 * + 13 OXYG 3.7362679 2.3776057 * 4.2044548 3.6725220 2.3731018 * + 14 HYDR 4.3737718 5.2769023 5.6457540 6.0203048 3.9699923 + 15 HYDR 1.0837559 * 3.8692499 2.1611321 * 3.4057283 6.5775084 + 16 HYDR 3.8689930 1.0835386 * 3.4132801 2.1682220 * 4.5097779 + 17 HYDR 2.1507656 * 3.4065071 1.0845022 * 2.1623843 * 7.5599984 + 18 HYDR 3.4011340 2.1518273 * 2.1626847 * 1.0851494 * 6.7532187 + 19 HYDR 5.9274554 5.0096478 6.6898483 6.3000745 1.0946916 * + 20 HYDR 6.5729627 5.4677588 7.2411809 6.7636824 1.0902717 * + 21 HYDR 6.3219974 4.6380939 6.7544892 6.0276172 1.0946096 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101585 * 2.4160016 * 2.8003629 * 4.4088781 3.6771335 + 2 CARB 2.4404680 * 1.3964651 * 4.8454713 3.7117093 4.3077825 + 3 CARB 2.4453879 * 2.7981242 * 4.1927883 5.0384116 4.8576568 + 4 CARB 2.8220890 * 2.4214490 * 5.0431420 4.7488911 5.1103372 + 5 CARB 4.4907967 3.7106124 5.5559926 2.4462120 * 3.4325101 + 6 CARB 0.0000000 1.4099758 * 2.4054758 * 3.2722767 2.4192963 * + 7 CARB 1.4099758 * 0.0000000 3.7060663 2.8041580 * 2.9155064 * + 8 OXYG 2.4054758 * 3.7060663 0.0000000 4.3937087 2.2736736 * + 9 OXYG 3.2722767 2.8041580 * 4.3937087 0.0000000 3.0698114 + 10 OXYG 2.4192963 * 2.9155064 * 2.2736736 * 3.0698114 0.0000000 + 11 CARB 1.4790488 * 2.5790439 * 1.2396778 * 3.4186683 1.3808804 * + 12 CARB 3.2061507 2.4500995 * 4.5364087 1.2251680 * 2.7589364 * + 13 OXYG 2.4809284 * 1.4095726 * 4.2986058 2.3125592 * 2.7119091 * + 14 HYDR 3.2505097 3.8871542 2.3231810 * 3.7174300 0.9821202 * + 15 HYDR 2.1382703 * 3.3877220 2.4132983 * 5.0663409 3.9447647 + 16 HYDR 3.4086150 2.1354887 * 5.7974353 3.9479281 4.9494411 + 17 HYDR 3.4240362 3.8826117 4.8207084 6.0303558 5.7992156 + 18 HYDR 3.9072137 3.4022054 6.1029985 5.5970071 6.1748853 + 19 HYDR 4.5218625 3.9408350 5.2822894 3.1240775 3.0239444 + 20 HYDR 5.2265565 4.5516926 6.0552901 2.6133895 * 4.0060866 + 21 HYDR 5.0152101 3.9910218 6.3821404 3.1598627 4.2840617 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462788 * 4.5095964 3.7362679 4.3737718 1.0837559 * + 2 CARB 3.8378809 3.4317886 2.3776057 * 5.2769023 3.8692499 + 3 CARB 3.7513711 5.1143351 4.2044548 5.6457540 2.1611321 * + 4 CARB 4.2964403 4.6746317 3.6725220 6.0203048 3.4057283 + 5 CARB 4.4435909 1.4973050 * 2.3731018 * 3.9699923 6.5775084 + 6 CARB 1.4790488 * 3.2061507 2.4809284 * 3.2505097 2.1382703 * + 7 CARB 2.5790439 * 2.4500995 * 1.4095726 * 3.8871542 3.3877220 + 8 OXYG 1.2396778 * 4.5364087 4.2986058 2.3231810 * 2.4132983 * + 9 OXYG 3.4186683 1.2251680 * 2.3125592 * 3.7174300 5.0663409 + 10 OXYG 1.3808804 * 2.7589364 * 2.7119091 * 0.9821202 * 3.9447647 + 11 CARB 0.0000000 3.3900084 3.0612440 1.9327931 * 2.5778697 * + 12 CARB 3.3900084 0.0000000 1.4069930 * 3.5127264 5.2613363 + 13 OXYG 3.0612440 1.4069930 * 0.0000000 3.6496914 4.6104283 + 14 HYDR 1.9327931 * 3.5127264 3.6496914 0.0000000 4.4384220 + 15 HYDR 2.5778697 * 5.2613363 4.6104283 4.4384220 0.0000000 + 16 HYDR 4.7096027 3.5282977 2.5451324 * 5.9308220 4.9523113 + 17 HYDR 4.5968720 6.1779636 5.2887531 6.5226213 2.4938230 * + 18 HYDR 5.3812434 5.5231308 4.5286294 7.0953019 4.3096712 + 19 HYDR 4.2294850 2.1240106 * 2.6362481 * 3.4234226 6.5547573 + 20 HYDR 5.0458133 2.1282680 * 3.3142676 4.3760753 7.2314411 + 21 HYDR 5.2049441 2.1412066 * 2.6102880 * 4.9047154 7.1492962 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689930 2.1507656 * 3.4011340 5.9274554 6.5729627 + 2 CARB 1.0835386 * 3.4065071 2.1518273 * 5.0096478 5.4677588 + 3 CARB 3.4132801 1.0845022 * 2.1626847 * 6.6898483 7.2411809 + 4 CARB 2.1682220 * 2.1623843 * 1.0851494 * 6.3000745 6.7636824 + 5 CARB 4.5097779 7.5599984 6.7532187 1.0946916 * 1.0902717 * + 6 CARB 3.4086150 3.4240362 3.9072137 4.5218625 5.2265565 + 7 CARB 2.1354887 * 3.8826117 3.4022054 3.9408350 4.5516926 + 8 OXYG 5.7974353 4.8207084 6.1029985 5.2822894 6.0552901 + 9 OXYG 3.9479281 6.0303558 5.5970071 3.1240775 2.6133895 * + 10 OXYG 4.9494411 5.7992156 6.1748853 3.0239444 4.0060866 + 11 CARB 4.7096027 4.5968720 5.3812434 4.2294850 5.0458133 + 12 CARB 3.5282977 6.1779636 5.5231308 2.1240106 * 2.1282680 * + 13 OXYG 2.5451324 * 5.2887531 4.5286294 2.6362481 * 3.3142676 + 14 HYDR 5.9308220 6.5226213 7.0953019 3.4234226 4.3760753 + 15 HYDR 4.9523113 2.4938230 * 4.3096712 6.5547573 7.2314411 + 16 HYDR 0.0000000 4.3165921 2.4996633 * 5.0097426 5.3489494 + 17 HYDR 4.3165921 0.0000000 2.4977290 * 7.7641504 8.3018962 + 18 HYDR 2.4996633 * 2.4977290 * 0.0000000 7.1600930 7.5508337 + 19 HYDR 5.0097426 7.7641504 7.1600930 0.0000000 1.7907283 * + 20 HYDR 5.3489494 8.3018962 7.5508337 1.7907283 * 0.0000000 + 21 HYDR 4.2759118 7.8325706 6.6930814 1.7661908 * 1.7896577 * + + 21 HYDR + + 1 CARB 6.3219974 + 2 CARB 4.6380939 + 3 CARB 6.7544892 + 4 CARB 6.0276172 + 5 CARB 1.0946096 * + 6 CARB 5.0152101 + 7 CARB 3.9910218 + 8 OXYG 6.3821404 + 9 OXYG 3.1598627 + 10 OXYG 4.2840617 + 11 CARB 5.2049441 + 12 CARB 2.1412066 * + 13 OXYG 2.6102880 * + 14 HYDR 4.9047154 + 15 HYDR 7.1492962 + 16 HYDR 4.2759118 + 17 HYDR 7.8325706 + 18 HYDR 6.6930814 + 19 HYDR 1.7661908 * + 20 HYDR 1.7896577 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448051313 -648.1448051313 0.004322988 0.001227140 0.000000000 1.000000000 25818490 595015 + 2 1 0 -648.1448349283 -0.0000297970 0.002049169 0.000772026 0.000000000 1.000000000 23818651 728984 + 3 2 0 -648.1448308599 0.0000040684 0.001170657 0.001225069 0.000000000 1.000000000 22467827 769671 + 4 3 0 -648.1448391999 -0.0000083400 0.000300965 0.000139930 0.000000000 1.000000000 21871494 785982 + 5 4 0 -648.1448394658 -0.0000002659 0.000047509 0.000029790 0.000000000 1.000000000 19993712 833658 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464838038 -0.0016443380 0.004367285 0.001228801 25818442 595023 + 7 6 0 -648.1465130289 -0.0000292251 0.002026343 0.000750819 23815130 729306 + 8 7 0 -648.1465089712 0.0000040576 0.001166496 0.001209314 22456911 769740 + 9 8 0 -648.1465171430 -0.0000081717 0.000297900 0.000139323 21846419 786497 + 10 9 0 -648.1465174084 -0.0000002654 0.000050531 0.000030656 20026280 832829 + 11 10 0 -648.1465174215 -0.0000000131 0.000031763 0.000023055 18699116 862655 + 12 11 0 -648.1465174250 -0.0000000035 0.000010248 0.000010775 17338263 894078 + 13 12 0 -648.1465174255 -0.0000000005 0.000003189 0.000003180 15806337 926263 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465174255 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219367265 + TOTAL ELECTRON NUMBER = 94.0001380951 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 99.80 TOTAL CPU TIME = 5387.6 ( 89.8 MIN) + TOTAL WALL CLOCK TIME= 5391.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.18 TOTAL CPU TIME = 5387.8 ( 89.8 MIN) + TOTAL WALL CLOCK TIME= 5391.6 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.12 TOTAL CPU TIME = 5417.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5421.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.99 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 40 ENERGY= -648.1465174 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000259 0.0000165 0.0000247 + 2 CARBON 6.0 0.0000378 0.0000452 0.0000639 + 3 CARBON 6.0 0.0000094 -0.0000887 -0.0000189 + 4 CARBON 6.0 -0.0000498 0.0000248 -0.0000332 + 5 CARBON 6.0 0.0000063 0.0000498 -0.0000292 + 6 CARBON 6.0 -0.0000325 0.0000373 0.0000036 + 7 CARBON 6.0 0.0000182 -0.0000696 0.0000027 + 8 OXYGEN 8.0 -0.0000268 0.0000281 0.0000899 + 9 OXYGEN 8.0 0.0000048 0.0000829 -0.0000162 + 10 OXYGEN 8.0 -0.0000412 0.0000362 0.0000897 + 11 CARBON 6.0 0.0000408 -0.0000582 -0.0001390 + 12 CARBON 6.0 -0.0000109 -0.0001394 0.0000425 + 13 OXYGEN 8.0 0.0000030 0.0000639 -0.0000297 + 14 HYDROGEN 1.0 0.0000089 -0.0000157 -0.0000355 + 15 HYDROGEN 1.0 -0.0000033 -0.0000016 -0.0000023 + 16 HYDROGEN 1.0 -0.0000040 -0.0000202 -0.0000382 + 17 HYDROGEN 1.0 0.0000016 0.0000198 -0.0000111 + 18 HYDROGEN 1.0 0.0000186 -0.0000074 0.0000176 + 19 HYDROGEN 1.0 -0.0000061 -0.0000032 0.0000082 + 20 HYDROGEN 1.0 -0.0000020 -0.0000094 -0.0000002 + 21 HYDROGEN 1.0 0.0000012 0.0000087 0.0000106 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7007405 0.0000131 + 2 SYM.CRD. 1.0761807 0.0000048 + 3 SYM.CRD. 0.1372253 -0.0000014 + 4 SYM.CRD. -0.8724074 0.0000016 + 5 SYM.CRD. 1.4583561 0.0000067 + 6 SYM.CRD. -2.9208538 -0.0000145 + 7 SYM.CRD. 0.8469085 -0.0000117 + 8 SYM.CRD. 0.2458786 0.0000288 + 9 SYM.CRD. 1.5164302 0.0000035 + 10 SYM.CRD. 0.8205179 0.0000082 + 11 SYM.CRD. 0.2642934 0.0000041 + 12 SYM.CRD. -0.8953019 -0.0000001 + 13 SYM.CRD. -3.0863948 0.0000108 + 14 SYM.CRD. 0.2016112 0.0000010 + 15 SYM.CRD. 1.3284536 0.0000003 + 16 SYM.CRD. 1.6461028 0.0000294 + 17 SYM.CRD. 0.5133755 0.0000201 + 18 SYM.CRD. -0.6926981 -0.0000219 + 19 SYM.CRD. 0.1480338 -0.0000096 + 20 SYM.CRD. -1.6053785 0.0000044 + 21 SYM.CRD. -1.1440124 0.0000054 + 22 SYM.CRD. -1.3176464 0.0000002 + 23 SYM.CRD. -1.3510531 -0.0000021 + 24 SYM.CRD. 0.9384408 0.0000039 + 25 SYM.CRD. -0.0843143 0.0000086 + 26 SYM.CRD. -0.3147153 -0.0000041 + 27 SYM.CRD. 2.6125055 0.0000115 + 28 SYM.CRD. 0.2545045 0.0000043 + 29 SYM.CRD. -0.7717309 -0.0000138 + 30 SYM.CRD. -2.1521216 -0.0000021 + 31 SYM.CRD. -0.6191996 0.0000070 + 32 SYM.CRD. -0.6355550 0.0000028 + 33 SYM.CRD. 0.4989913 0.0000005 + 34 SYM.CRD. -0.0011596 0.0000136 + 35 SYM.CRD. -0.6016943 -0.0000241 + 36 SYM.CRD. 0.5687152 -0.0000163 + 37 SYM.CRD. -0.0513433 -0.0000021 + 38 SYM.CRD. 0.2199328 0.0000054 + 39 SYM.CRD. 0.0093938 -0.0000488 + 40 SYM.CRD. 0.1385296 -0.0000166 + 41 SYM.CRD. 0.0642957 0.0000102 + 42 SYM.CRD. -0.4370593 0.0000619 + 43 SYM.CRD. 0.1950375 0.0000298 + 44 SYM.CRD. -0.0048934 0.0000115 + 45 SYM.CRD. 0.1717817 -0.0000380 + 46 SYM.CRD. 0.1210891 0.0000260 + 47 SYM.CRD. 0.0437592 -0.0000125 + 48 SYM.CRD. 1.0068833 -0.0000450 + 49 SYM.CRD. -0.1184242 0.0000087 + 50 SYM.CRD. -0.3542757 0.0000269 + 51 SYM.CRD. -0.6288973 0.0000576 + 52 SYM.CRD. 0.4223168 -0.0000008 + 53 SYM.CRD. 0.5098570 -0.0000394 + 54 SYM.CRD. -0.2197466 -0.0000630 + 55 SYM.CRD. 0.5523261 0.0000194 + 56 SYM.CRD. 0.3531006 0.0000200 + 57 SYM.CRD. 0.2717565 -0.0000171 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001465 RMS GRADIENT = 0.0000422 + + NSERCH: 40 E= -648.1465174255 GRAD. MAX= 0.0001465 R.M.S.= 0.0000422 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000002193 + PREDICTED ENERGY CHANGE WAS -0.0000001528 RATIO= 1.436 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.003526 + RADIUS OF STEP TAKEN= 0.00353 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000119 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479944 1.0837520 + 2 STRETCH 1 6 2.6647932 1.4101479 + 3 STRETCH 1 3 2.6315944 1.3925799 + 4 STRETCH 2 7 2.6389234 1.3964582 + 5 STRETCH 2 4 2.6384437 1.3962044 + 6 STRETCH 2 16 2.0475871 1.0835365 + 7 STRETCH 3 4 2.6478384 1.4011758 + 8 STRETCH 3 17 2.0494111 1.0845018 + 9 STRETCH 4 18 2.0506327 1.0851482 + 10 STRETCH 5 20 2.0603102 1.0902693 + 11 STRETCH 5 12 2.8295279 1.4973218 + 12 STRETCH 5 21 2.0684924 1.0945991 + 13 STRETCH 5 19 2.0686837 1.0947003 + 14 STRETCH 6 11 2.7950260 1.4790642 + 15 STRETCH 6 7 2.6644439 1.4099631 + 16 STRETCH 7 13 2.6637694 1.4096061 + 17 STRETCH 8 11 2.3426351 1.2396692 + 18 STRETCH 9 12 2.3152455 1.2251753 + 19 STRETCH 10 14 1.8559348 0.9821185 + 20 STRETCH 10 11 2.6094494 1.3808613 + 21 STRETCH 12 13 2.6587528 1.4069515 + 22 BEND 1 3 17 2.0945264 120.0075239 + 23 BEND 1 3 4 2.0879153 119.6287362 + 24 BEND 1 6 11 2.0191287 115.6875538 + 25 BEND 1 6 7 2.0576362 117.8938679 + 26 BEND 2 7 13 2.0217792 115.8394142 + 27 BEND 2 4 3 2.0927425 119.9053126 + 28 BEND 2 7 6 2.1088246 120.8267468 + 29 BEND 2 4 18 2.0901307 119.7556684 + 30 BEND 3 1 6 2.1205543 121.4988111 + 31 BEND 3 1 15 2.1125119 121.0380152 + 32 BEND 3 4 18 2.1002934 120.3379483 + 33 BEND 4 3 17 2.1007415 120.3636244 + 34 BEND 4 2 16 2.1193677 121.4308239 + 35 BEND 4 2 7 2.0985433 120.2376763 + 36 BEND 5 12 13 1.9120630 109.5531374 + 37 BEND 5 12 9 2.2278362 127.6456106 + 38 BEND 6 11 8 2.1679119 124.2122007 + 39 BEND 6 7 13 2.1512810 123.2593222 + 40 BEND 6 1 15 2.0501026 117.4622281 + 41 BEND 6 11 10 2.0158626 115.5004208 + 42 BEND 7 13 12 2.1099311 120.8901492 + 43 BEND 7 6 11 2.2063633 126.4153049 + 44 BEND 7 2 16 2.0652736 118.3314626 + 45 BEND 8 11 10 2.0991763 120.2739412 + 46 BEND 9 12 13 2.1431822 122.7952934 + 47 BEND 11 10 14 1.8951357 108.5832758 + 48 BEND 12 5 19 1.9034584 109.0601341 + 49 BEND 12 5 21 1.9276450 110.4459254 + 50 BEND 12 5 20 1.9140645 109.6678178 + 51 BEND 19 5 21 1.8771927 107.5552172 + 52 BEND 19 5 20 1.9213353 110.0844063 + 53 BEND 20 5 21 1.9198062 109.9967899 + 54 TORSION 1 6 7 13 3.1017554 177.7174917 + 55 TORSION 1 3 4 18 -3.1383015 -179.8114285 + 56 TORSION 1 6 7 2 0.0172602 0.9889369 + 57 TORSION 1 3 4 2 0.0098770 0.5659086 + 58 TORSION 1 6 11 10 -3.0211863 -173.1012223 + 59 TORSION 1 6 11 8 0.0971104 5.5640161 + 60 TORSION 2 7 6 11 -3.1123001 -178.3216616 + 61 TORSION 2 4 3 17 -3.1338735 -179.5577268 + 62 TORSION 2 7 13 12 -1.9876313 -113.8828853 + 63 TORSION 3 1 6 7 -0.0153594 -0.8800275 + 64 TORSION 3 4 2 16 3.1348931 179.6161423 + 65 TORSION 3 4 2 7 -0.0079455 -0.4552415 + 66 TORSION 3 1 6 11 3.1154886 178.5043481 + 67 TORSION 4 2 7 13 -3.0944584 -177.2994037 + 68 TORSION 4 3 1 15 3.1372520 179.7512970 + 69 TORSION 4 2 7 6 -0.0059103 -0.3386377 + 70 TORSION 4 3 1 6 0.0019906 0.1140551 + 71 TORSION 5 12 13 7 -3.0202613 -173.0482254 + 72 TORSION 6 11 10 14 -3.1329904 -179.5071251 + 73 TORSION 6 7 13 12 1.2084362 69.2382936 + 74 TORSION 6 7 2 16 3.1344746 179.5921639 + 75 TORSION 6 1 3 17 -3.1374520 -179.7627557 + 76 TORSION 7 6 11 10 0.1086058 6.2226538 + 77 TORSION 7 6 11 8 -3.0562828 -175.1121078 + 78 TORSION 7 2 4 18 3.1401944 179.9198839 + 79 TORSION 7 6 1 15 3.1323470 179.4702655 + 80 TORSION 7 13 12 9 0.1357502 7.7779146 + 81 TORSION 8 11 10 14 0.0309091 1.7709613 + 82 TORSION 9 12 5 19 -2.0740888 -118.8365362 + 83 TORSION 9 12 5 21 2.1497094 123.1692777 + 84 TORSION 9 12 5 20 0.0311032 1.7820806 + 85 TORSION 11 6 1 15 -0.0199903 -1.1453590 + 86 TORSION 11 6 7 13 -0.0278050 -1.5931067 + 87 TORSION 13 12 5 19 1.0828115 62.0405315 + 88 TORSION 13 12 5 21 -0.9765755 -55.9536545 + 89 TORSION 13 12 5 20 -3.0951818 -177.3408517 + 90 TORSION 13 7 2 16 0.0459266 2.6313979 + 91 TORSION 15 1 3 17 -0.0021906 -0.1255138 + 92 TORSION 16 2 4 18 -0.0001524 -0.0087323 + 93 TORSION 17 3 4 18 0.0011333 0.0649361 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857652 * 1.3925799 * 2.4149288 * 5.8565917 + 2 CARB 2.7857652 * 0.0000000 2.4214470 * 1.3962044 * 4.6279015 + 3 CARB 1.3925799 * 2.4214470 * 0.0000000 1.4011758 * 6.4811201 + 4 CARB 2.4149288 * 1.3962044 * 1.4011758 * 0.0000000 5.9599979 + 5 CARB 5.8565917 4.6279015 6.4811201 5.9599979 0.0000000 + 6 CARB 1.4101479 * 2.4405017 * 2.4453697 * 2.8221097 * 4.4906996 + 7 CARB 2.4159607 * 1.3964582 * 2.7980542 * 2.4214077 * 3.7106296 + 8 OXYG 2.8003218 * 4.8455007 4.1927536 5.0431524 5.5558872 + 9 OXYG 4.4083649 3.7118939 5.0381328 4.7489222 2.4462094 * + 10 OXYG 3.6771076 4.3078128 4.8576220 5.1103415 3.4325134 + 11 CARB 2.4462822 * 3.8379267 3.7513722 4.2964768 4.4434492 + 12 CARB 4.5094222 3.4317507 5.1141714 4.6745386 1.4973218 * + 13 OXYG 3.7362562 2.3776016 * 4.2044237 3.6725080 2.3730998 * + 14 HYDR 4.3737793 5.2769328 5.6457511 6.0203274 3.9698629 + 15 HYDR 1.0837520 * 3.8692828 2.1610451 * 3.4057060 6.5774797 + 16 HYDR 3.8690231 1.0835365 * 3.4132941 2.1682329 * 4.5098099 + 17 HYDR 2.1508188 * 3.4064656 1.0845018 * 2.1623340 * 7.5599040 + 18 HYDR 3.4011006 2.1519334 * 2.1625981 * 1.0851482 * 6.7533648 + 19 HYDR 5.9272437 5.0098801 6.6897918 6.3002224 1.0947003 * + 20 HYDR 6.5728855 5.4676278 7.2410288 6.7635178 1.0902693 * + 21 HYDR 6.3217559 4.6380741 6.7543408 6.0275829 1.0945991 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101479 * 2.4159607 * 2.8003218 * 4.4083649 3.6771076 + 2 CARB 2.4405017 * 1.3964582 * 4.8455007 3.7118939 4.3078128 + 3 CARB 2.4453697 * 2.7980542 * 4.1927536 5.0381328 4.8576220 + 4 CARB 2.8221097 * 2.4214077 * 5.0431524 4.7489222 5.1103415 + 5 CARB 4.4906996 3.7106296 5.5558872 2.4462094 * 3.4325134 + 6 CARB 0.0000000 1.4099631 * 2.4054672 * 3.2718352 2.4192917 * + 7 CARB 1.4099631 * 0.0000000 3.7060705 2.8041041 * 2.9155528 * + 8 OXYG 2.4054672 * 3.7060705 0.0000000 4.3931227 2.2736589 * + 9 OXYG 3.2718352 2.8041041 * 4.3931227 0.0000000 3.0694744 + 10 OXYG 2.4192917 * 2.9155528 * 2.2736589 * 3.0694744 0.0000000 + 11 CARB 1.4790642 * 2.5790668 * 1.2396692 * 3.4180025 1.3808613 * + 12 CARB 3.2060478 2.4500766 * 4.5364090 1.2251753 * 2.7591225 * + 13 OXYG 2.4809240 * 1.4096061 * 4.2986164 2.3125486 * 2.7119607 * + 14 HYDR 3.2505228 3.8871910 2.3232150 * 3.7168377 0.9821185 * + 15 HYDR 2.1383600 * 3.3877491 2.4134130 * 5.0658461 3.9448824 + 16 HYDR 3.4086359 2.1354878 * 5.7974523 3.9482030 4.9494670 + 17 HYDR 3.4240526 3.8825417 4.8207415 6.0300746 5.7992186 + 18 HYDR 3.9072342 3.4022441 6.1029664 5.5972501 6.1749222 + 19 HYDR 4.5216317 3.9409193 5.2816948 3.1234770 3.0233936 + 20 HYDR 5.2265823 4.5516916 6.0555779 2.6133737 * 4.0065923 + 21 HYDR 5.0149338 3.9908889 6.3817694 3.1604009 4.2836515 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462822 * 4.5094222 3.7362562 4.3737793 1.0837520 * + 2 CARB 3.8379267 3.4317507 2.3776016 * 5.2769328 3.8692828 + 3 CARB 3.7513722 5.1141714 4.2044237 5.6457511 2.1610451 * + 4 CARB 4.2964768 4.6745386 3.6725080 6.0203274 3.4057060 + 5 CARB 4.4434492 1.4973218 * 2.3730998 * 3.9698629 6.5774797 + 6 CARB 1.4790642 * 3.2060478 2.4809240 * 3.2505228 2.1383600 * + 7 CARB 2.5790668 * 2.4500766 * 1.4096061 * 3.8871910 3.3877491 + 8 OXYG 1.2396692 * 4.5364090 4.2986164 2.3232150 * 2.4134130 * + 9 OXYG 3.4180025 1.2251753 * 2.3125486 * 3.7168377 5.0658461 + 10 OXYG 1.3808613 * 2.7591225 * 2.7119607 * 0.9821185 * 3.9448824 + 11 CARB 0.0000000 3.3899361 3.0612539 1.9327984 * 2.5780282 * + 12 CARB 3.3899361 0.0000000 1.4069515 * 3.5127779 5.2612834 + 13 OXYG 3.0612539 1.4069515 * 0.0000000 3.6497060 4.6105058 + 14 HYDR 1.9327984 * 3.5127779 3.6497060 0.0000000 4.4385950 + 15 HYDR 2.5780282 * 5.2612834 4.6105058 4.4385950 0.0000000 + 16 HYDR 4.7096322 3.5282166 2.5451156 * 5.9308353 4.9523419 + 17 HYDR 4.5969268 6.1778006 5.2887199 6.5226723 2.4937670 * + 18 HYDR 5.3812739 5.5231664 4.5287309 7.0953460 4.3095247 + 19 HYDR 4.2289774 2.1238841 * 2.6364466 * 3.4226458 6.5545517 + 20 HYDR 5.0459804 2.1282712 * 3.3142333 4.3765109 7.2315450 + 21 HYDR 5.2045467 2.1413030 * 2.6100366 * 4.9041916 7.1491129 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690231 2.1508188 * 3.4011006 5.9272437 6.5728855 + 2 CARB 1.0835365 * 3.4064656 2.1519334 * 5.0098801 5.4676278 + 3 CARB 3.4132941 1.0845018 * 2.1625981 * 6.6897918 7.2410288 + 4 CARB 2.1682329 * 2.1623340 * 1.0851482 * 6.3002224 6.7635178 + 5 CARB 4.5098099 7.5599040 6.7533648 1.0947003 * 1.0902693 * + 6 CARB 3.4086359 3.4240526 3.9072342 4.5216317 5.2265823 + 7 CARB 2.1354878 * 3.8825417 3.4022441 3.9409193 4.5516916 + 8 OXYG 5.7974523 4.8207415 6.1029664 5.2816948 6.0555779 + 9 OXYG 3.9482030 6.0300746 5.5972501 3.1234770 2.6133737 * + 10 OXYG 4.9494670 5.7992186 6.1749222 3.0233936 4.0065923 + 11 CARB 4.7096322 4.5969268 5.3812739 4.2289774 5.0459804 + 12 CARB 3.5282166 6.1778006 5.5231664 2.1238841 * 2.1282712 * + 13 OXYG 2.5451156 * 5.2887199 4.5287309 2.6364466 * 3.3142333 + 14 HYDR 5.9308353 6.5226723 7.0953460 3.4226458 4.3765109 + 15 HYDR 4.9523419 2.4937670 * 4.3095247 6.5545517 7.2315450 + 16 HYDR 0.0000000 4.3165544 2.4998578 * 5.0101388 5.3486864 + 17 HYDR 4.3165544 0.0000000 2.4974844 * 7.7640903 8.3017401 + 18 HYDR 2.4998578 * 2.4974844 * 0.0000000 7.1604474 7.5507607 + 19 HYDR 5.0101388 7.7640903 7.1604474 0.0000000 1.7907468 * + 20 HYDR 5.3486864 8.3017401 7.5507607 1.7907468 * 0.0000000 + 21 HYDR 4.2759730 7.8324239 6.6932777 1.7661723 * 1.7897060 * + + 21 HYDR + + 1 CARB 6.3217559 + 2 CARB 4.6380741 + 3 CARB 6.7543408 + 4 CARB 6.0275829 + 5 CARB 1.0945991 * + 6 CARB 5.0149338 + 7 CARB 3.9908889 + 8 OXYG 6.3817694 + 9 OXYG 3.1604009 + 10 OXYG 4.2836515 + 11 CARB 5.2045467 + 12 CARB 2.1413030 * + 13 OXYG 2.6100366 * + 14 HYDR 4.9041916 + 15 HYDR 7.1491129 + 16 HYDR 4.2759730 + 17 HYDR 7.8324239 + 18 HYDR 6.6932777 + 19 HYDR 1.7661723 * + 20 HYDR 1.7897060 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448029215 -648.1448029215 0.004359029 0.001230125 0.000000000 1.000000000 25818909 594999 + 2 1 0 -648.1448325717 -0.0000296503 0.002027212 0.000758648 0.000000000 1.000000000 23816794 729062 + 3 2 0 -648.1448285305 0.0000040412 0.001156900 0.001212236 0.000000000 1.000000000 22461750 769871 + 4 3 0 -648.1448367360 -0.0000082055 0.000299387 0.000139400 0.000000000 1.000000000 21865997 786127 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464841605 -0.0016474245 0.004365723 0.001240005 25818862 595009 + 6 5 0 -648.1465133882 -0.0000292277 0.001996015 0.000682959 23812968 729314 + 7 6 0 -648.1465101096 0.0000032787 0.000992461 0.001090426 22437276 770578 + 8 7 0 -648.1465172952 -0.0000071857 0.000321487 0.000155752 21865063 786115 + 9 8 0 -648.1465175809 -0.0000002857 0.000048473 0.000030540 19932167 835267 + 10 9 0 -648.1465175921 -0.0000000112 0.000025297 0.000018302 18570914 865200 + 11 10 0 -648.1465175948 -0.0000000027 0.000009944 0.000009725 17331048 893884 + 12 11 0 -648.1465175955 -0.0000000007 0.000003684 0.000003526 15805494 927120 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 94.2 SECONDS ( 7.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465175955 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219467170 + TOTAL ELECTRON NUMBER = 94.0001365496 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 97.91 TOTAL CPU TIME = 5518.9 ( 92.0 MIN) + TOTAL WALL CLOCK TIME= 5522.7 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5519.1 ( 92.0 MIN) + TOTAL WALL CLOCK TIME= 5522.9 SECONDS, CPU UTILIZATION IS 99.93% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 30.15 TOTAL CPU TIME = 5549.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5553.1 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 2.97 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.0 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 41 ENERGY= -648.1465176 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000074 0.0000127 0.0000545 + 2 CARBON 6.0 0.0000318 0.0000340 0.0000459 + 3 CARBON 6.0 0.0000223 -0.0001094 -0.0000094 + 4 CARBON 6.0 -0.0000742 0.0000485 -0.0000429 + 5 CARBON 6.0 -0.0000114 0.0000285 -0.0000241 + 6 CARBON 6.0 -0.0000315 0.0000374 -0.0000303 + 7 CARBON 6.0 0.0000478 -0.0000676 0.0000055 + 8 OXYGEN 8.0 -0.0000245 0.0000253 0.0000546 + 9 OXYGEN 8.0 0.0000043 0.0000464 -0.0000126 + 10 OXYGEN 8.0 -0.0000227 0.0000229 0.0000642 + 11 CARBON 6.0 0.0000186 -0.0000443 -0.0000670 + 12 CARBON 6.0 0.0000058 -0.0000575 0.0000294 + 13 OXYGEN 8.0 -0.0000158 0.0000366 -0.0000211 + 14 HYDROGEN 1.0 0.0000042 -0.0000108 -0.0000268 + 15 HYDROGEN 1.0 0.0000142 0.0000054 -0.0000121 + 16 HYDROGEN 1.0 -0.0000048 -0.0000166 -0.0000261 + 17 HYDROGEN 1.0 0.0000022 0.0000298 -0.0000173 + 18 HYDROGEN 1.0 0.0000361 -0.0000180 0.0000220 + 19 HYDROGEN 1.0 -0.0000001 -0.0000017 0.0000058 + 20 HYDROGEN 1.0 0.0000014 -0.0000068 0.0000016 + 21 HYDROGEN 1.0 0.0000038 0.0000051 0.0000063 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7006891 0.0000040 + 2 SYM.CRD. 1.0761073 0.0000008 + 3 SYM.CRD. 0.1372778 -0.0000016 + 4 SYM.CRD. -0.8722849 0.0000001 + 5 SYM.CRD. 1.4583829 0.0000015 + 6 SYM.CRD. -2.9208033 -0.0000148 + 7 SYM.CRD. 0.8469833 0.0000008 + 8 SYM.CRD. 0.2461029 0.0000117 + 9 SYM.CRD. 1.5164584 0.0000037 + 10 SYM.CRD. 0.8205187 0.0000088 + 11 SYM.CRD. 0.2642639 0.0000027 + 12 SYM.CRD. -0.8953431 -0.0000007 + 13 SYM.CRD. -3.0863231 0.0000280 + 14 SYM.CRD. 0.2016634 0.0000177 + 15 SYM.CRD. 1.3283705 -0.0000082 + 16 SYM.CRD. 1.6461200 0.0000420 + 17 SYM.CRD. 0.5132694 0.0000076 + 18 SYM.CRD. -0.6927515 -0.0000224 + 19 SYM.CRD. 0.1486016 -0.0000039 + 20 SYM.CRD. -1.6055420 0.0000097 + 21 SYM.CRD. -1.1438669 0.0000020 + 22 SYM.CRD. -1.3174187 -0.0000015 + 23 SYM.CRD. -1.3511899 -0.0000031 + 24 SYM.CRD. 0.9381997 0.0000081 + 25 SYM.CRD. -0.0843245 0.0000041 + 26 SYM.CRD. -0.3147548 -0.0000035 + 27 SYM.CRD. 2.6124357 0.0000135 + 28 SYM.CRD. 0.2552408 -0.0000040 + 29 SYM.CRD. -0.7711667 0.0000041 + 30 SYM.CRD. -2.1518828 -0.0000004 + 31 SYM.CRD. -0.6195681 -0.0000039 + 32 SYM.CRD. -0.6350873 0.0000026 + 33 SYM.CRD. 0.4991865 0.0000016 + 34 SYM.CRD. -0.0008895 0.0000272 + 35 SYM.CRD. -0.6012406 -0.0000316 + 36 SYM.CRD. 0.5691039 -0.0000188 + 37 SYM.CRD. -0.0511994 -0.0000030 + 38 SYM.CRD. 0.2200492 0.0000098 + 39 SYM.CRD. 0.0095854 -0.0000350 + 40 SYM.CRD. 0.1385057 -0.0000093 + 41 SYM.CRD. 0.0646264 0.0000326 + 42 SYM.CRD. -0.4374261 0.0000408 + 43 SYM.CRD. 0.1952705 0.0000374 + 44 SYM.CRD. -0.0049559 0.0000044 + 45 SYM.CRD. 0.1719800 -0.0000189 + 46 SYM.CRD. 0.1211993 0.0000548 + 47 SYM.CRD. 0.0437510 -0.0000184 + 48 SYM.CRD. 1.0072672 -0.0000298 + 49 SYM.CRD. -0.1183279 0.0000135 + 50 SYM.CRD. -0.3543321 0.0000225 + 51 SYM.CRD. -0.6290896 0.0000347 + 52 SYM.CRD. 0.4222261 -0.0000020 + 53 SYM.CRD. 0.5100080 -0.0000241 + 54 SYM.CRD. -0.2191162 -0.0000329 + 55 SYM.CRD. 0.5524123 0.0000267 + 56 SYM.CRD. 0.3530152 0.0000073 + 57 SYM.CRD. 0.2719857 -0.0000022 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0000996 RMS GRADIENT = 0.0000330 + + NSERCH: 41 E= -648.1465175955 GRAD. MAX= 0.0000996 R.M.S.= 0.0000330 + + + ***** EQUILIBRIUM GEOMETRY LOCATED ***** + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479944 1.0837520 + 2 STRETCH 1 6 2.6647932 1.4101479 + 3 STRETCH 1 3 2.6315944 1.3925799 + 4 STRETCH 2 7 2.6389234 1.3964582 + 5 STRETCH 2 4 2.6384437 1.3962044 + 6 STRETCH 2 16 2.0475871 1.0835365 + 7 STRETCH 3 4 2.6478384 1.4011758 + 8 STRETCH 3 17 2.0494111 1.0845018 + 9 STRETCH 4 18 2.0506327 1.0851482 + 10 STRETCH 5 20 2.0603102 1.0902693 + 11 STRETCH 5 12 2.8295279 1.4973218 + 12 STRETCH 5 21 2.0684924 1.0945991 + 13 STRETCH 5 19 2.0686837 1.0947003 + 14 STRETCH 6 11 2.7950260 1.4790642 + 15 STRETCH 6 7 2.6644439 1.4099631 + 16 STRETCH 7 13 2.6637694 1.4096061 + 17 STRETCH 8 11 2.3426351 1.2396692 + 18 STRETCH 9 12 2.3152455 1.2251753 + 19 STRETCH 10 14 1.8559348 0.9821185 + 20 STRETCH 10 11 2.6094494 1.3808613 + 21 STRETCH 12 13 2.6587528 1.4069515 + 22 BEND 1 3 17 2.0945264 120.0075239 + 23 BEND 1 3 4 2.0879153 119.6287362 + 24 BEND 1 6 11 2.0191287 115.6875538 + 25 BEND 1 6 7 2.0576362 117.8938679 + 26 BEND 2 7 13 2.0217792 115.8394142 + 27 BEND 2 4 3 2.0927425 119.9053126 + 28 BEND 2 7 6 2.1088246 120.8267468 + 29 BEND 2 4 18 2.0901307 119.7556684 + 30 BEND 3 1 6 2.1205543 121.4988111 + 31 BEND 3 1 15 2.1125119 121.0380152 + 32 BEND 3 4 18 2.1002934 120.3379483 + 33 BEND 4 3 17 2.1007415 120.3636244 + 34 BEND 4 2 16 2.1193677 121.4308239 + 35 BEND 4 2 7 2.0985433 120.2376763 + 36 BEND 5 12 13 1.9120630 109.5531374 + 37 BEND 5 12 9 2.2278362 127.6456106 + 38 BEND 6 11 8 2.1679119 124.2122007 + 39 BEND 6 7 13 2.1512810 123.2593222 + 40 BEND 6 1 15 2.0501026 117.4622281 + 41 BEND 6 11 10 2.0158626 115.5004208 + 42 BEND 7 13 12 2.1099311 120.8901492 + 43 BEND 7 6 11 2.2063633 126.4153049 + 44 BEND 7 2 16 2.0652736 118.3314626 + 45 BEND 8 11 10 2.0991763 120.2739412 + 46 BEND 9 12 13 2.1431822 122.7952934 + 47 BEND 11 10 14 1.8951357 108.5832758 + 48 BEND 12 5 19 1.9034584 109.0601341 + 49 BEND 12 5 21 1.9276450 110.4459254 + 50 BEND 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17 S 0.31778 0.36399 + 126 H 18 S 0.54176 0.51085 + 127 H 18 S 0.31493 0.36320 + 128 H 19 S 0.52462 0.49804 + 129 H 19 S 0.28531 0.35347 + 130 H 20 S 0.53052 0.50515 + 131 H 20 S 0.29518 0.35855 + 132 H 21 S 0.52678 0.49989 + 133 H 21 S 0.29412 0.35695 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.0768622 + 2 -0.0465226 5.0106566 + 3 0.4542987 -0.0459643 4.9599375 + 4 -0.0358451 0.4916163 0.5123735 4.9195789 + 5 0.0000083 -0.0001544 -0.0000003 0.0000083 5.3406628 + 6 0.4450473 -0.0550075 -0.0311630 -0.0332582 0.0001431 + 7 -0.0239654 0.4940956 -0.0425418 -0.0272210 0.0015528 + 8 0.0058335 -0.0000208 0.0011067 -0.0000244 -0.0000014 + 9 -0.0001525 -0.0000360 -0.0000015 0.0000265 -0.0917613 + 10 0.0034075 0.0002589 -0.0000507 -0.0000108 -0.0026540 + 11 -0.0547232 0.0081843 0.0140257 -0.0011457 -0.0003880 + 12 0.0001747 -0.0040046 0.0000075 0.0001144 0.2697137 + 13 0.0041416 -0.0651928 -0.0000867 0.0043361 -0.1188416 + 14 -0.0001549 0.0000005 -0.0000003 0.0000007 0.0000050 + 15 0.3559011 0.0006655 -0.0328844 0.0039425 -0.0000001 + 16 0.0001860 0.3507528 0.0043939 -0.0333418 -0.0001355 + 17 -0.0301087 0.0040006 0.3570400 -0.0349310 0.0000000 + 18 0.0044787 -0.0286185 -0.0341151 0.3519714 -0.0000001 + 19 -0.0000006 -0.0000133 0.0000000 -0.0000002 0.3528885 + 20 -0.0000001 0.0000036 0.0000000 -0.0000001 0.3577278 + 21 -0.0000004 0.0000431 0.0000000 -0.0000001 0.3487518 + + 6 7 8 9 10 + + 6 5.5072587 + 7 0.3533824 4.8369127 + 8 -0.1357260 0.0019915 8.0931007 + 9 -0.0006980 0.0068531 -0.0000033 8.0522015 + 10 -0.1250488 0.0040636 -0.1207807 -0.0029066 8.4172228 + 11 0.0461983 -0.0358674 0.5465424 0.0023094 0.1639356 + 12 -0.0094414 -0.0074528 -0.0000162 0.5252104 0.0040249 + 13 -0.0685045 0.2031389 -0.0000070 -0.0980388 -0.0050544 + 14 0.0137009 -0.0005551 0.0058621 0.0000439 0.2278540 + 15 -0.0351457 0.0035232 0.0109277 -0.0000002 0.0004477 + 16 0.0063898 -0.0320280 0.0000003 -0.0000560 0.0000038 + 17 0.0039772 0.0008793 0.0000006 0.0000000 0.0000002 + 18 0.0005767 0.0040619 -0.0000000 -0.0000000 -0.0000000 + 19 0.0000154 0.0000260 0.0000023 0.0011787 0.0032160 + 20 0.0000042 -0.0000775 0.0000000 0.0027668 0.0000313 + 21 -0.0000240 0.0000662 0.0000000 0.0016064 0.0000650 + + 11 12 13 14 15 + + 11 4.9100898 + 12 -0.0000910 4.6574117 + 13 -0.0137972 0.1002363 8.6012778 + 14 -0.0146936 0.0000639 0.0003266 0.3764172 + 15 -0.0067548 -0.0000071 -0.0000373 0.0000002 0.5236288 + 16 -0.0000635 -0.0000630 -0.0013927 -0.0000002 0.0000097 + 17 -0.0001640 0.0000000 0.0000014 -0.0000000 -0.0035691 + 18 0.0000007 -0.0000035 -0.0000637 0.0000000 -0.0001521 + 19 0.0001078 -0.0228359 0.0023123 -0.0000544 -0.0000000 + 20 0.0000060 -0.0277874 0.0038433 0.0000076 0.0000000 + 21 0.0000184 -0.0192658 0.0036615 -0.0000009 -0.0000000 + + 16 17 18 19 20 + + 16 0.5615480 + 17 -0.0001482 0.5659735 + 18 -0.0042561 -0.0038780 0.5666902 + 19 0.0000024 0.0000000 0.0000000 0.5175487 + 20 0.0000017 -0.0000000 0.0000000 -0.0224072 0.5353165 + 21 0.0000298 0.0000000 -0.0000000 -0.0220528 -0.0237391 + + 21 + + 21 0.5317434 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.158866 -0.158866 6.070289 -0.070289 + 2 CARBON 6.114743 -0.114743 6.123682 -0.123682 + 3 CARBON 6.116375 -0.116375 6.115979 -0.115979 + 4 CARBON 6.118190 -0.118190 6.084841 -0.084841 + 5 CARBON 6.457526 -0.457526 6.342354 -0.342354 + 6 CARBON 5.882677 0.117323 6.085678 -0.085678 + 7 CARBON 5.740838 0.259162 5.853941 0.146059 + 8 OXYGEN 8.408788 -0.408788 8.292845 -0.292845 + 9 OXYGEN 8.398542 -0.398542 8.264220 -0.264220 + 10 OXYGEN 8.568025 -0.568025 8.332528 -0.332528 + 11 CARBON 5.563730 0.436270 5.741656 0.258344 + 12 CARBON 5.465989 0.534011 5.722206 0.277794 + 13 OXYGEN 8.552259 -0.552259 8.235634 -0.235634 + 14 HYDROGEN 0.608823 0.391177 0.692115 0.307885 + 15 HYDROGEN 0.820495 0.179505 0.855685 0.144315 + 16 HYDROGEN 0.851833 0.148167 0.865724 0.134276 + 17 HYDROGEN 0.859074 0.140926 0.874525 0.125475 + 18 HYDROGEN 0.856692 0.143308 0.874055 0.125945 + 19 HYDROGEN 0.809934 0.190066 0.851504 0.148496 + 20 HYDROGEN 0.825697 0.174303 0.863698 0.136302 + 21 HYDROGEN 0.820903 0.179097 0.856839 0.143161 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.786 0.093 1 3 1.393 1.441 1 6 1.410 1.367 + 1 15 1.084 0.910 2 4 1.396 1.430 2 7 1.396 1.418 + 2 16 1.084 0.922 3 4 1.401 1.417 3 7 2.798 0.088 + 3 17 1.085 0.932 4 6 2.822 0.091 4 18 1.085 0.929 + 5 12 1.497 0.946 5 19 1.095 0.927 5 20 1.090 0.942 + 5 21 1.095 0.929 6 7 1.410 1.312 6 11 1.479 0.940 + 7 13 1.410 0.825 8 11 1.240 1.861 9 12 1.225 1.921 + 9 13 2.313 0.062 10 11 1.381 0.967 10 14 0.982 0.774 + 12 13 1.407 0.864 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.892 3.892 0.000 + 2 CARBON 3.863 3.863 0.000 + 3 CARBON 3.863 3.863 -0.000 + 4 CARBON 3.884 3.884 -0.000 + 5 CARBON 3.728 3.728 0.000 + 6 CARBON 3.688 3.688 0.000 + 7 CARBON 3.769 3.769 0.000 + 8 OXYGEN 2.042 2.042 0.000 + 9 OXYGEN 2.047 2.047 -0.000 + 10 OXYGEN 1.814 1.814 0.000 + 11 CARBON 3.850 3.850 0.000 + 12 CARBON 3.787 3.787 -0.000 + 13 OXYGEN 1.777 1.777 0.000 + 14 HYDROGEN 0.832 0.832 0.000 + 15 HYDROGEN 0.943 0.943 0.000 + 16 HYDROGEN 0.943 0.943 -0.000 + 17 HYDROGEN 0.942 0.942 0.000 + 18 HYDROGEN 0.941 0.941 -0.000 + 19 HYDROGEN 0.932 0.932 0.000 + 20 HYDROGEN 0.936 0.936 -0.000 + 21 HYDROGEN 0.932 0.932 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.598675 1.373914 -2.358180 2.794112 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.06 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.1 SECONDS, CPU UTILIZATION IS 99.93% + $VIB + IVIB= 0 IATOM= 0 ICOORD= 0 E= -648.1465175955 + -6.058417687E-06 1.906365736E-05 5.378364748E-05 2.671376213E-05 4.009219786E-05 + 5.287763686E-05 2.040077360E-05-9.957289599E-05-5.693028687E-06-7.929019060E-05 + 5.813832762E-05-3.533079972E-05-1.336377471E-05 1.913125918E-05-2.311568301E-05 + -3.002474289E-05 4.013987473E-05-3.169535226E-05 4.599796483E-05-6.493926385E-05 + 8.107895557E-06-1.397880891E-05 2.448724875E-05 4.184494228E-05 1.972429347E-07 + 3.236608627E-05-9.725876246E-06-1.533363408E-05 1.825507812E-05 5.463452925E-05 + 2.380484101E-05-4.480234463E-05-7.331327085E-05 3.382495400E-06-6.472441270E-05 + 3.117504358E-05-1.843669365E-05 3.581412164E-05-1.808411902E-05 4.880648908E-06 + -1.130616644E-05-2.767442306E-05 1.450646215E-05 5.919956353E-06-1.240299068E-05 + -5.432741262E-06-1.615107290E-05-2.528986789E-05 2.008943227E-06 3.081272785E-05 + -1.692404687E-05 3.543069630E-05-1.694200154E-05 2.295008122E-05-2.817828496E-08 + -2.324051345E-06 5.634431867E-06 1.214865542E-06-7.983715400E-06 1.651035915E-06 + 3.408486051E-06 4.525389064E-06 6.590214291E-06 + -5.986754978E-01 1.373914306E+00-2.358179661E+00 + ......END OF GEOMETRY SEARCH...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.1 SECONDS, CPU UTILIZATION IS 99.93% + 884944 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sun Jan 5 15:51:36 2014 + DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 5550.133 + 2.132 = 5552.265 + 1: 0.16 + 0.13 = 0.30 + ---------------------------------------- +set exit_status=0 +unset echo +----- accounting info ----- +Files used on the master node wn455 were: +-rw------- 1 langner grant012 1.9K Jan 5 14:18 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F05 +-rw------- 1 langner grant012 3.1M Jan 5 15:51 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F10 +-rw------- 1 langner grant012 5.2M Jan 5 15:49 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F22 +-rw------- 1 langner grant012 6 Jan 5 14:18 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.nodes.mpd +/lustre/scratch/tmp/pbs.5854273.nova/aspirin-*.cube: No match. diff --git a/kml-gamess-us-2013-05-01-r1/hf/aspirin.dat b/kml-gamess-us-2013-05-01-r1/hf/aspirin.dat new file mode 100644 index 0000000..1cf650e --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/hf/aspirin.dat @@ -0,0 +1,48030 @@ + $DATA + C9H8O4 +C1 0 +CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + N31 6 + +CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + N31 6 + +CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + N31 6 + +CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + N31 6 + +CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + N31 6 + +CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + N31 6 + +CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + N31 6 + +OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + N31 6 + +OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + N31 6 + +OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + N31 6 + +CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + N31 6 + +CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + N31 6 + +OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + N31 6 + +HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + N31 6 + +HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + N31 6 + +HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + N31 6 + +HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + N31 6 + +HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + N31 6 + +HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + N31 6 + +HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + N31 6 + +HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + N31 6 + + $END + $ZMAT IZMAT(1)= + 1, 1, 15, + 1, 1, 6, + 1, 1, 3, + 1, 2, 7, + 1, 2, 4, + 1, 2, 16, + 1, 3, 4, + 1, 3, 17, + 1, 4, 18, + 1, 5, 20, + 1, 5, 12, + 1, 5, 21, + 1, 5, 19, + 1, 6, 11, + 1, 6, 7, + 1, 7, 13, + 1, 8, 11, + 1, 9, 12, + 1, 10, 14, + 1, 10, 11, + 1, 12, 13, + 2, 1, 3, 17, + 2, 1, 3, 4, + 2, 1, 6, 11, + 2, 1, 6, 7, + 2, 2, 7, 13, + 2, 2, 4, 3, + 2, 2, 7, 6, + 2, 2, 4, 18, + 2, 3, 1, 6, + 2, 3, 1, 15, + 2, 3, 4, 18, + 2, 4, 3, 17, + 2, 4, 2, 16, + 2, 4, 2, 7, + 2, 5, 12, 13, + 2, 5, 12, 9, + 2, 6, 11, 8, + 2, 6, 7, 13, + 2, 6, 1, 15, + 2, 6, 11, 10, + 2, 7, 13, 12, + 2, 7, 6, 11, + 2, 7, 2, 16, + 2, 8, 11, 10, + 2, 9, 12, 13, + 2, 11, 10, 14, + 2, 12, 5, 19, + 2, 12, 5, 21, + 2, 12, 5, 20, + 2, 19, 5, 21, + 2, 19, 5, 20, + 2, 20, 5, 21, + 3, 1, 6, 7, 13, + 3, 1, 3, 4, 18, + 3, 1, 6, 7, 2, + 3, 1, 3, 4, 2, + 3, 1, 6, 11, 10, + 3, 1, 6, 11, 8, + 3, 2, 7, 6, 11, + 3, 2, 4, 3, 17, + 3, 2, 7, 13, 12, + 3, 3, 1, 6, 7, + 3, 3, 4, 2, 16, + 3, 3, 4, 2, 7, + 3, 3, 1, 6, 11, + 3, 4, 2, 7, 13, + 3, 4, 3, 1, 15, + 3, 4, 2, 7, 6, + 3, 4, 3, 1, 6, + 3, 5, 12, 13, 7, + 3, 6, 11, 10, 14, + 3, 6, 7, 13, 12, + 3, 6, 7, 2, 16, + 3, 6, 1, 3, 17, + 3, 7, 6, 11, 10, + 3, 7, 6, 11, 8, + 3, 7, 2, 4, 18, + 3, 7, 6, 1, 15, + 3, 7, 13, 12, 9, + 3, 8, 11, 10, 14, + 3, 9, 12, 5, 19, + 3, 9, 12, 5, 21, + 3, 9, 12, 5, 20, + 3, 11, 6, 1, 15, + 3, 11, 6, 7, 13, + 3, 13, 12, 5, 19, + 3, 13, 12, 5, 21, + 3, 13, 12, 5, 20, + 3, 13, 7, 2, 16, + 3, 15, 1, 3, 17, + 3, 16, 2, 4, 18, + 3, 17, 3, 4, 18, + $END +-------------------- DATA FROM NSERCH= 0 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:09 2014 + C9H8O4 +E(RHF)= -644.6612036621, 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5.87302159E-01-3.79156048E-01-1.03060385E+00-7.35722213E-02-4.01343467E-01 +33 26 8.48893918E-02 4.24981939E-01-2.29374623E-02-6.79635299E-02 5.77447195E-03 +33 27 2.69791099E-02-3.43111922E-02 2.88707393E-02 + $END + POPULATION ANALYSIS +CARBON 6.15719 -0.15719 6.05452 -0.05452 +CARBON 6.19564 -0.19564 6.13633 -0.13633 +CARBON 6.21438 -0.21438 6.13402 -0.13402 +CARBON 6.16669 -0.16669 6.07699 -0.07699 +CARBON 6.51882 -0.51882 6.33760 -0.33760 +CARBON 6.12195 -0.12195 6.11788 -0.11788 +CARBON 5.61601 0.38399 5.81791 0.18209 +OXYGEN 8.56042 -0.56042 8.37649 -0.37649 +OXYGEN 8.54044 -0.54044 8.34717 -0.34717 +OXYGEN 8.71933 -0.71933 8.38657 -0.38657 +CARBON 5.21969 0.78031 5.62864 0.37136 +CARBON 5.25238 0.74762 5.61478 0.38522 +OXYGEN 8.72937 -0.72937 8.30000 -0.30000 +HYDROGEN 0.55506 0.44494 0.67021 0.32979 +HYDROGEN 0.72795 0.27205 0.84335 0.15665 +HYDROGEN 0.76857 0.23143 0.85825 0.14175 +HYDROGEN 0.78142 0.21858 0.86721 0.13279 +HYDROGEN 0.77565 0.22435 0.86482 0.13518 +HYDROGEN 0.78275 0.21725 0.84846 0.15154 +HYDROGEN 0.79765 0.20235 0.86283 0.13717 +HYDROGEN 0.79866 0.20134 0.85595 0.14405 + MOMENTS AT POINT 1 X,Y,Z= -0.353623 0.511322 0.354023 + DIPOLE -0.446878 1.592141 -2.306015 + $GRAD +E= -644.6612036621 GMAX= 0.0426007 GRMS= 0.0127257 +CARBON 6. -7.5246673432E-03 -7.2710252331E-03 9.2124449704E-04 +CARBON 6. 2.4401104521E-04 4.1721628910E-03 -2.6681752603E-03 +CARBON 6. -1.3520989696E-03 6.5166277220E-03 -2.7302063996E-03 +CARBON 6. 1.1374976073E-03 2.3360856606E-04 2.1326405847E-04 +CARBON 6. 7.9942872833E-03 -1.8206342658E-03 -1.0073268361E-02 +CARBON 6. -7.2087331943E-03 1.0203857489E-03 -1.3672573692E-03 +CARBON 6. -2.4792176699E-02 -7.3903552827E-03 1.8826744067E-02 +OXYGEN 8. 9.5598354246E-05 -5.3583367680E-03 2.1072216028E-03 +OXYGEN 8. -4.2628707401E-03 1.0840467595E-02 3.8608045688E-02 +OXYGEN 8. 1.7700741933E-03 3.8423430881E-02 -1.5735705313E-02 +CARBON 6. -1.3183287707E-02 -2.0218648089E-02 3.7369719364E-03 +CARBON 6. 3.1108695253E-02 -4.1766063808E-04 -9.0201550319E-03 +OXYGEN 8. -1.1228499217E-02 -1.2078182038E-02 -4.2600674576E-02 +HYDROGEN 1. 1.3073644702E-02 -2.0751106094E-02 1.1070276528E-02 +HYDROGEN 1. 1.0943651586E-02 -8.2016857896E-03 5.1678292674E-03 +HYDROGEN 1. -2.3192550762E-03 1.1355602682E-02 -4.3637031936E-03 +HYDROGEN 1. 1.1343120477E-02 1.3995307731E-03 1.9326539421E-03 +HYDROGEN 1. 6.0377272157E-03 9.0966193574E-03 -1.7346658756E-03 +HYDROGEN 1. -3.3080387151E-03 -9.4478735764E-03 1.8999433193E-03 +HYDROGEN 1. -7.0049974956E-03 1.2888625811E-03 8.0130966785E-03 +HYDROGEN 1. -1.5636825715E-03 8.6082089777E-03 -2.2034802038E-03 + $END +-------------------- DATA FROM NSERCH= 1 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0944616301 -0.1981015437 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628506 + CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 + CARBON 6.0 2.1125602743 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372213 -0.0668547388 + CARBON 6.0 0.7139738815 -0.2664174440 0.1446564689 + CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 + OXYGEN 8.0 0.7001532916 -2.5201320768 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290793 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704163 0.2312155839 + CARBON 6.0 0.0852875342 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793251 0.4530322112 + OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 + HYDROGEN 1.0 -1.5671299088 -2.5452699983 0.4606883919 + HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 + HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 + HYDROGEN 1.0 3.8549040232 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641703 + HYDROGEN 1.0 -3.8324665192 0.0414338372 -0.4590307606 + HYDROGEN 1.0 -4.3576646835 1.2176350702 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698143 -0.8439460245 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:25 2014 + C9H8O4 +E(RHF)= -644.6733667551, E(NUC)= 781.4176084454, 9 ITERS + $VEC + 1 1 1.31202478E-06-8.22864154E-05 1.99126339E-04 1.94155989E-04-3.55336981E-05 + 1 2-4.00288271E-03 7.06106070E-04-1.00448510E-03 3.99288175E-04-6.54734473E-06 + 1 3-5.85308870E-05 5.62531672E-05 4.04806550E-05-6.16827184E-06 8.29272636E-04 + 1 4-1.12702389E-03-2.87901920E-04-3.65471085E-05-2.52635835E-05-2.07443453E-04 + 1 5 1.56369866E-05-3.32718285E-05 1.45048923E-05 2.06553064E-03-1.17909910E-03 + 1 6-3.20738943E-04-5.47245340E-05 1.72650054E-06 2.17077745E-05-5.52620422E-05 + 1 7 2.03679910E-05-1.13365619E-05-7.81122961E-05-1.32428962E-04 5.61143334E-04 + 1 8-2.20481898E-04 8.07698746E-07 5.22843701E-06 7.61973474E-06 1.29334900E-06 + 1 9 5.36850679E-06-4.39919933E-05-1.11808820E-04-1.11938571E-05-1.62833225E-06 + 1 10 1.15417203E-05 6.61399387E-05-1.69347779E-04 1.65789502E-04-8.24439915E-05 + 1 11-6.31373981E-04 5.02684001E-03-4.22672940E-03 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ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0881275417 -0.1977610189 0.3096826321 + CARBON 6.0 0.7377058233 2.0340797554 -0.6004709496 + CARBON 6.0 2.7901301254 0.9584042823 0.0291843252 + CARBON 6.0 2.1106807698 2.0776326829 -0.4300843764 + CARBON 6.0 -3.6298455553 1.0010350034 -0.0933473319 + CARBON 6.0 0.7057439394 -0.2617934190 0.1428399951 + CARBON 6.0 0.0459171261 0.8777859943 -0.3047643911 + OXYGEN 8.0 0.6779682019 -2.5156016446 0.8898020569 + OXYGEN 8.0 -1.9305661407 1.3817963727 1.5919544811 + OXYGEN 8.0 -1.2637299916 -1.6370185255 0.2440736684 + CARBON 6.0 0.0689708370 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792747 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327767 -0.5297080535 + HYDROGEN 1.0 -1.6133285174 -2.4949406694 0.4693828553 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671509 + HYDROGEN 1.0 0.1971876974 2.8850936969 -0.9565334313 + HYDROGEN 1.0 3.8510866696 0.9859401659 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------------------------------------------------------------ + CARBON 6.0 2.0895833597 -0.2007946261 0.2979941879 + CARBON 6.0 0.7478551821 2.0451421690 -0.5951473789 + CARBON 6.0 2.7978497463 0.9524813550 0.0180462912 + CARBON 6.0 2.1225968829 2.0787429424 -0.4312551353 + CARBON 6.0 -3.6293992099 1.0027560600 -0.0990676458 + CARBON 6.0 0.7027105069 -0.2564537256 0.1392643801 + CARBON 6.0 0.0448372124 0.8890206530 -0.3064793335 + OXYGEN 8.0 0.6713522670 -2.5101351772 0.8905538299 + OXYGEN 8.0 -1.9379316374 1.3174288750 1.5861960637 + OXYGEN 8.0 -1.2703257159 -1.6094695484 0.2844937234 + CARBON 6.0 0.0614095220 -1.5448553667 0.4701601511 + CARBON 6.0 -2.2480099739 1.0967948533 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785599 + HYDROGEN 1.0 -1.6262770958 -2.4640544527 0.5200707239 + HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 + HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 + HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 + HYDROGEN 1.0 2.6612074555 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6.0 0.0585909837 -1.5370152770 0.4769530701 + CARBON 6.0 -2.2502725921 1.0853379465 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038819 -0.5482012266 + HYDROGEN 1.0 -1.6343546815 -2.4485943874 0.5571433842 + HYDROGEN 1.0 2.5872211412 -1.0864365706 0.6347055928 + HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 + HYDROGEN 1.0 3.8664492071 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515117 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723685 0.0506263361 -0.6058258125 + HYDROGEN 1.0 -4.3502161931 1.1178509621 0.6813529727 + HYDROGEN 1.0 -3.7744041204 1.7771926346 -0.8566910040 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:29 2014 + C9H8O4 +E(RHF)= -644.6753318410, E(NUC)= 784.6745361141, 9 ITERS + $VEC + 1 1-1.56890315E-08-9.16734378E-05 2.01623521E-04 1.89174409E-04-3.81614074E-05 + 1 2-3.84583360E-03 5.86699581E-04-9.97738612E-04 3.95206859E-04-6.55632342E-06 + 1 3-5.74288759E-05 5.50044700E-05 3.87578072E-05-5.88331106E-06 8.51159277E-04 + 1 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2.1140396739E-03 +CARBON 6. 4.2252880530E-04 -4.6903912661E-04 6.3267345643E-05 +CARBON 6. -1.5529094637E-03 1.8799176953E-03 -4.0670211968E-04 +OXYGEN 8. -2.1791858386E-04 7.0315587386E-04 7.8397627672E-04 +OXYGEN 8. -9.9798157664E-04 -9.1074110414E-04 -1.8927573435E-03 +OXYGEN 8. 1.2748170414E-03 -9.5324815423E-05 3.1425902397E-04 +CARBON 6. -1.0499938201E-03 -1.1235489006E-03 -1.3369104866E-03 +CARBON 6. 1.5784194383E-03 2.9885519904E-03 -1.4185555166E-04 +OXYGEN 8. -3.4733817370E-04 -3.4024113528E-03 1.7909528108E-03 +HYDROGEN 1. -1.0398669968E-04 -3.5819825768E-04 -2.4656603811E-04 +HYDROGEN 1. -2.4213137345E-04 -6.1420053819E-04 3.0817478725E-04 +HYDROGEN 1. -5.0260073016E-04 1.0318818879E-04 -2.6569337183E-04 +HYDROGEN 1. 3.4668802787E-04 8.9332445906E-05 1.5129443917E-04 +HYDROGEN 1. 1.1868747098E-04 3.0397289241E-04 -1.3247972934E-04 +HYDROGEN 1. 2.1612229219E-04 -5.2864528333E-05 -6.7208771011E-04 +HYDROGEN 1. -3.7559432514E-04 -1.0660809494E-05 2.8903684693E-05 +HYDROGEN 1. 5.7769636292E-05 -4.8096132762E-05 -4.8275606158E-04 + $END +-------------------- DATA FROM NSERCH= 6 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926813589 -0.2043109671 0.2758004812 + CARBON 6.0 0.7669672624 2.0611628548 -0.5873890019 + CARBON 6.0 2.8106527497 0.9410139649 -0.0072174450 + CARBON 6.0 2.1426360628 2.0785462261 -0.4395154908 + CARBON 6.0 -3.6217017428 0.9805603834 -0.1291282048 + CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 + CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 + OXYGEN 8.0 0.6447661223 -2.4949756806 0.8870370661 + OXYGEN 8.0 -1.9465708357 1.2006973001 1.5925252211 + OXYGEN 8.0 -1.2972124125 -1.5440922535 0.3554664398 + CARBON 6.0 0.0456590031 -1.5143979716 0.4885387485 + CARBON 6.0 -2.2473541700 1.0526744783 0.4357252808 + OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 + HYDROGEN 1.0 -1.6674800691 -2.3865840812 0.6088082528 + HYDROGEN 1.0 2.5853743674 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220419 -0.9308087159 + HYDROGEN 1.0 3.8755221852 0.9496158555 0.1109248008 + HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 + HYDROGEN 1.0 -3.7346522555 0.0493346151 -0.6679634994 + HYDROGEN 1.0 -4.3501129013 1.0548943413 0.6603320439 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405472 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:45 2014 + C9H8O4 +E(RHF)= -644.6754369415, E(NUC)= 786.3656853901, 9 ITERS + $VEC + 1 1-7.80721987E-08-9.20870704E-05 2.01641660E-04 1.85719968E-04-4.01360422E-05 + 1 2-3.80554324E-03 5.75887208E-04-9.55502568E-04 3.90801850E-04-6.56180420E-06 + 1 3-5.69292267E-05 5.49928733E-05 3.80267823E-05-5.94910376E-06 8.55937867E-04 + 1 4-1.24104338E-03-2.75309039E-04-5.67583936E-05-2.42608715E-05-1.99676041E-04 + 1 5 1.35148921E-05-3.06902003E-05 1.26672516E-05 1.99517261E-03-1.10314908E-03 + 1 6-3.13819403E-04-3.59519451E-05 1.43575158E-06 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0.9885257473 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042427 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855923 + OXYGEN 8.0 0.6558729938 -2.4979710707 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630716 1.5938734596 + OXYGEN 8.0 -1.2916983255 -1.5624393799 0.3526805811 + CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 + CARBON 6.0 -2.2511578951 1.0621238477 0.4364406253 + OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 + HYDROGEN 1.0 -1.6536087756 -2.4086919449 0.6056470674 + HYDROGEN 1.0 2.5860847038 -1.0908210253 0.6190877227 + HYDROGEN 1.0 0.2305178663 2.9206076414 -0.9311848991 + HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845530 + HYDROGEN 1.0 2.6874884455 2.9726706871 -0.6615054985 + HYDROGEN 1.0 -3.7402121358 0.0525277904 -0.6596381599 + HYDROGEN 1.0 -4.3531896494 1.0690848673 0.6593929683 + HYDROGEN 1.0 -3.7672737542 1.7825005920 -0.8520803649 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:59 2014 + C9H8O4 +E(RHF)= -644.6755008938, 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HYDROGEN 1.0 -1.6544665728 -2.4098193831 0.6024401499 + HYDROGEN 1.0 2.5857688302 -1.0896933080 0.6223736287 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601050 + HYDROGEN 1.0 3.8737612195 0.9474921285 0.1157811371 + HYDROGEN 1.0 2.6891034912 2.9714474065 -0.6625252321 + HYDROGEN 1.0 -3.7379923591 0.0396697891 -0.6495058756 + HYDROGEN 1.0 -4.3506287025 1.0613198837 0.6632576529 + HYDROGEN 1.0 -3.7721551896 1.7726280941 -0.8502273791 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:12 2014 + C9H8O4 +E(RHF)= -644.6755477004, E(NUC)= 785.5279929997, 7 ITERS + $VEC + 1 1-2.80153909E-07-9.37252117E-05 2.02141995E-04 1.87589119E-04-4.04993027E-05 + 1 2-3.81992227E-03 5.70244741E-04-9.86487990E-04 3.99738390E-04-6.53725176E-06 + 1 3-5.64182165E-05 5.44764286E-05 3.75608951E-05-6.10402847E-06 8.60389309E-04 + 1 4-1.22066187E-03-2.71439549E-04-5.44629388E-05-2.45151515E-05-2.01081640E-04 + 1 5 1.33053776E-05-3.15204010E-05 1.30384000E-05 2.02010250E-03-1.11872981E-03 + 1 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0.9566951994 -0.1268941341 + CARBON 6.0 0.7001701923 -0.2402388263 0.1385986633 + CARBON 6.0 0.0563055228 0.9136353303 -0.3048810939 + OXYGEN 8.0 0.6479196223 -2.4982075965 0.8750171238 + OXYGEN 8.0 -1.9500242962 1.2258736818 1.5935810309 + OXYGEN 8.0 -1.2973189922 -1.5536007467 0.3519410166 + CARBON 6.0 0.0447296960 -1.5153435206 0.4888404659 + CARBON 6.0 -2.2487037607 1.0555649322 0.4382379651 + OXYGEN 8.0 -1.3099875984 0.9555125336 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105979 0.6065635980 + HYDROGEN 1.0 2.5826513973 -1.0905261014 0.6259599674 + HYDROGEN 1.0 0.2414833544 2.9244490632 -0.9372737754 + HYDROGEN 1.0 3.8758469742 0.9405780807 0.1156772863 + HYDROGEN 1.0 2.6974189787 2.9674349576 -0.6666693649 + HYDROGEN 1.0 -3.7280421566 0.0115240560 -0.6404483069 + HYDROGEN 1.0 -4.3464327324 1.0310366709 0.6674359144 + HYDROGEN 1.0 -3.7823207322 1.7495084910 -0.8452173625 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:26 2014 + C9H8O4 +E(RHF)= -644.6756138246, 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0.0401917154 -1.5100300135 0.4898789450 + CARBON 6.0 -2.2474182348 1.0484644887 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269111 -0.5540460710 + HYDROGEN 1.0 -1.6711845510 -2.3847093744 0.6134642461 + HYDROGEN 1.0 2.5792135187 -1.0919349614 0.6281552561 + HYDROGEN 1.0 0.2488721348 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006914 0.9348745034 0.1141631483 + HYDROGEN 1.0 2.7052972768 2.9639753197 -0.6710097581 + HYDROGEN 1.0 -3.7175624135 -0.0117823956 -0.6379196793 + HYDROGEN 1.0 -4.3436604631 1.0013934811 0.6696706439 + HYDROGEN 1.0 -3.7905411438 1.7278764451 -0.8419368673 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:41 2014 + C9H8O4 +E(RHF)= -644.6756433554, E(NUC)= 786.1620630965, 8 ITERS + $VEC + 1 1-3.96888120E-07-9.43772019E-05 2.02929589E-04 1.86413950E-04-4.06574153E-05 + 1 2-3.80348298E-03 5.50864290E-04-9.88401377E-04 4.06936800E-04-6.55355510E-06 + 1 3-5.65328709E-05 5.44260616E-05 3.69428666E-05-6.59116879E-06 8.64442225E-04 + 1 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-2.0919682898E-04 4.5574006678E-04 6.8855942674E-04 + $END +-------------------- DATA FROM NSERCH= 11 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0867226720 -0.2051333822 0.2870690281 + CARBON 6.0 0.7806127915 2.0631682138 -0.5962949710 + CARBON 6.0 2.8148440399 0.9326685922 -0.0029723818 + CARBON 6.0 2.1568353292 2.0711131753 -0.4464638823 + CARBON 6.0 -3.6178009715 0.9214307926 -0.1245197635 + CARBON 6.0 0.6988807540 -0.2348665588 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607673 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147819 0.8662916762 + OXYGEN 8.0 -1.9515906458 1.2227204079 1.5939343152 + OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 + CARBON 6.0 0.0378322727 -1.5077295534 0.4893194928 + CARBON 6.0 -2.2467729355 1.0455173178 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523573 -0.5534504304 + HYDROGEN 1.0 -1.6761514743 -2.3767747397 0.6158697584 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0.9076344855 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722059 0.1425355912 + CARBON 6.0 0.0607424651 0.9222722861 -0.3049405734 + OXYGEN 8.0 0.6324364328 -2.4964253109 0.8633183992 + OXYGEN 8.0 -1.9523512992 1.2254446104 1.5948121692 + OXYGEN 8.0 -1.3071127859 -1.5317111796 0.3564523493 + CARBON 6.0 0.0358642853 -1.5060788281 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711953 0.4404623515 + OXYGEN 8.0 -1.3055374393 0.9753921806 -0.5524187385 + HYDROGEN 1.0 -1.6802731919 -2.3713435245 0.6162509949 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038649 + HYDROGEN 1.0 0.2563292646 2.9272980148 -0.9472265809 + HYDROGEN 1.0 3.8811372607 0.9296597605 0.1170521652 + HYDROGEN 1.0 2.7140098182 2.9586864054 -0.6775176424 + HYDROGEN 1.0 -3.7006898593 -0.0412251648 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328045 0.6736352163 + HYDROGEN 1.0 -3.7999717292 1.6932524199 -0.8429486654 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:09 2014 + C9H8O4 +E(RHF)= -644.6756781001, 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HYDROGEN 1.0 -1.6795588060 -2.3734601104 0.6130287906 + HYDROGEN 1.0 2.5716010922 -1.0930714389 0.6388665819 + HYDROGEN 1.0 0.2566441111 2.9261775001 -0.9504844660 + HYDROGEN 1.0 3.8803670921 0.9303352082 0.1203451177 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032489 + HYDROGEN 1.0 -3.6976760731 -0.0432895849 -0.6307945714 + HYDROGEN 1.0 -4.3425657475 0.9655149675 0.6747246340 + HYDROGEN 1.0 -3.7998433326 1.6885189272 -0.8444067050 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:20 2014 + C9H8O4 +E(RHF)= -644.6756844748, E(NUC)= 786.3453350474, 6 ITERS + $VEC + 1 1-3.81538610E-07-9.40464627E-05 2.02992684E-04 1.86165928E-04-3.79127861E-05 + 1 2-3.79869383E-03 5.42773470E-04-9.89883443E-04 4.09090224E-04-6.56447070E-06 + 1 3-5.67022823E-05 5.44226134E-05 3.66957046E-05-6.61249503E-06 8.66740289E-04 + 1 4-1.22929406E-03-2.62639244E-04-5.92025726E-05-2.44027495E-05-2.00073687E-04 + 1 5 1.26922721E-05-3.16558379E-05 1.18211558E-05 2.01904016E-03-1.11433380E-03 + 1 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5.1704557312E-05 -4.3816880903E-05 +HYDROGEN 1. 2.8343327099E-05 1.5471683004E-04 7.4746126034E-05 +HYDROGEN 1. -1.3446641230E-04 -1.0661503373E-04 -6.7851845314E-05 +HYDROGEN 1. -1.0483386933E-04 -2.5021309078E-05 6.5795228308E-05 +HYDROGEN 1. 1.5678383566E-05 -1.3304724805E-05 -1.1474957885E-04 +HYDROGEN 1. -3.0813498576E-05 3.4686714694E-05 6.3914854624E-05 +HYDROGEN 1. -3.1998432901E-05 1.5820899547E-05 -5.7189255952E-05 +HYDROGEN 1. 5.7402436710E-06 -4.2377443807E-05 2.4192899445E-06 +HYDROGEN 1. -6.4459086152E-05 5.3913039964E-05 4.3524902327E-05 + $END +-------------------- DATA FROM NSERCH= 14 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0853204636 -0.2037818991 0.2936338791 + CARBON 6.0 0.7838175465 2.0619576911 -0.6028198555 + CARBON 6.0 2.8150381696 0.9320053736 0.0016854615 + CARBON 6.0 2.1593073028 2.0690688764 -0.4496291676 + CARBON 6.0 -3.6164873474 0.9066866798 -0.1187978256 + CARBON 6.0 0.6975466835 -0.2329805753 0.1435348487 + CARBON 6.0 0.0603147571 0.9217592448 -0.3061162731 + OXYGEN 8.0 0.6330632919 -2.4963610115 0.8639194898 + OXYGEN 8.0 -1.9502133980 1.2293411342 1.5958964898 + OXYGEN 8.0 -1.3069121516 -1.5351356502 0.3514654072 + CARBON 6.0 0.0360270425 -1.5073192488 0.4848999336 + CARBON 6.0 -2.2458878003 1.0461439811 0.4420630690 + OXYGEN 8.0 -1.3062144241 0.9757706641 -0.5521888732 + HYDROGEN 1.0 -1.6785889818 -2.3756111576 0.6101418950 + HYDROGEN 1.0 2.5718087424 -1.0918437783 0.6412644793 + HYDROGEN 1.0 0.2568178838 2.9254963589 -0.9530073815 + HYDROGEN 1.0 3.8797559868 0.9312182133 0.1226607283 + HYDROGEN 1.0 2.7140402872 2.9574945712 -0.6796521222 + HYDROGEN 1.0 -3.6968637631 -0.0425004426 -0.6299193691 + HYDROGEN 1.0 -4.3428047110 0.9669327310 0.6752573187 + HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:32 2014 + C9H8O4 +E(RHF)= -644.6756868422, 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HYDROGEN 1.0 -1.6780201454 -2.3773392951 0.6072956186 + HYDROGEN 1.0 2.5719439157 -1.0904461750 0.6437788952 + HYDROGEN 1.0 0.2571666462 2.9249127008 -0.9558152271 + HYDROGEN 1.0 3.8791917646 0.9319904092 0.1247461397 + HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253970 + HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279375 + HYDROGEN 1.0 -4.3427431970 0.9685605178 0.6757846949 + HYDROGEN 1.0 -3.7979493277 1.6899517429 -0.8440119516 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:43 2014 + C9H8O4 +E(RHF)= -644.6756885498, E(NUC)= 786.3296411012, 6 ITERS + $VEC + 1 1-3.82373886E-07-9.41601365E-05 2.03011528E-04 1.86656829E-04-3.74866768E-05 + 1 2-3.80313517E-03 5.44979582E-04-9.91740617E-04 4.09361428E-04-6.57427503E-06 + 1 3-5.67211352E-05 5.43611070E-05 3.66769065E-05-6.46124875E-06 8.69598857E-04 + 1 4-1.22781516E-03-2.63704403E-04-6.04683875E-05-2.44403346E-05-2.00360447E-04 + 1 5 1.27400084E-05-3.17435630E-05 1.17980270E-05 2.02122993E-03-1.11644078E-03 + 1 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0.9100149740 -0.1174149999 + CARBON 6.0 0.6967553271 -0.2321288945 0.1453397026 + CARBON 6.0 0.0600065947 0.9219241230 -0.3076531423 + OXYGEN 8.0 0.6326085298 -2.4953696403 0.8656906190 + OXYGEN 8.0 -1.9475938521 1.2244641101 1.5973415708 + OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413458 + CARBON 6.0 0.0356074044 -1.5069821793 0.4849922812 + CARBON 6.0 -2.2451111922 1.0461500953 0.4431869421 + OXYGEN 8.0 -1.3066040401 0.9761595327 -0.5524975737 + HYDROGEN 1.0 -1.6776197630 -2.3786128877 0.6030757134 + HYDROGEN 1.0 2.5716003681 -1.0885018101 0.6480220745 + HYDROGEN 1.0 0.2580470708 2.9239122158 -0.9606947593 + HYDROGEN 1.0 3.8785990080 0.9327855615 0.1276431293 + HYDROGEN 1.0 2.7143560129 2.9562326128 -0.6843731372 + HYDROGEN 1.0 -3.6975098544 -0.0385287918 -0.6295485934 + HYDROGEN 1.0 -4.3423757595 0.9701853496 0.6767124803 + HYDROGEN 1.0 -3.7970352170 1.6929049289 -0.8422718709 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:55 2014 + C9H8O4 +E(RHF)= -644.6756907759, 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HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924457 + HYDROGEN 1.0 2.5707425529 -1.0866734615 0.6526015027 + HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610836 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352658 + HYDROGEN 1.0 -3.6990583597 -0.0356498680 -0.6302327660 + HYDROGEN 1.0 -4.3418655801 0.9715977793 0.6777671482 + HYDROGEN 1.0 -3.7964633359 1.6966925364 -0.8399391593 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:06 2014 + C9H8O4 +E(RHF)= -644.6756927771, E(NUC)= 786.4092701093, 6 ITERS + $VEC + 1 1-4.12527962E-07-9.44571453E-05 2.03063687E-04 1.86790024E-04-3.73737337E-05 + 1 2-3.80450619E-03 5.45827675E-04-9.91164018E-04 4.09503002E-04-6.60720052E-06 + 1 3-5.68771982E-05 5.42356284E-05 3.65858593E-05-6.30577522E-06 8.75237129E-04 + 1 4-1.23086116E-03-2.65104963E-04-6.15150979E-05-2.44507656E-05-2.00419872E-04 + 1 5 1.26972089E-05-3.17299123E-05 1.18194170E-05 2.02154242E-03-1.11666585E-03 + 1 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0.9137639277 -0.1166267153 + CARBON 6.0 0.6961777017 -0.2303152736 0.1479138440 + CARBON 6.0 0.0601425619 0.9226483541 -0.3089853478 + OXYGEN 8.0 0.6314313067 -2.4938478404 0.8675935117 + OXYGEN 8.0 -1.9463689351 1.2140382698 1.5990242099 + OXYGEN 8.0 -1.3071763368 -1.5359276911 0.3443464402 + CARBON 6.0 0.0347207577 -1.5054190318 0.4864256414 + CARBON 6.0 -2.2444946443 1.0440299576 0.4438569528 + OXYGEN 8.0 -1.3066037386 0.9784584776 -0.5525277222 + HYDROGEN 1.0 -1.6782556589 -2.3787412664 0.5960916719 + HYDROGEN 1.0 2.5696745406 -1.0858069889 0.6556608686 + HYDROGEN 1.0 0.2595821848 2.9217318610 -0.9697712455 + HYDROGEN 1.0 3.8782734103 0.9338731440 0.1313714562 + HYDROGEN 1.0 2.7157396611 2.9540937614 -0.6919932766 + HYDROGEN 1.0 -3.7010176461 -0.0332474358 -0.6310939792 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589343 + HYDROGEN 1.0 -3.7961640710 1.6998534016 -0.8381484928 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:18 2014 + C9H8O4 +E(RHF)= -644.6756939896, 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HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 + HYDROGEN 1.0 2.5691613441 -1.0857673566 0.6563783024 + HYDROGEN 1.0 0.2595276808 2.9213333770 -0.9707176459 + HYDROGEN 1.0 3.8784254456 0.9340216379 0.1312070029 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045924 + HYDROGEN 1.0 -3.7024398492 -0.0320051004 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515223 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500742 -0.8376959578 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:29 2014 + C9H8O4 +E(RHF)= -644.6756945051, E(NUC)= 786.4586442079, 6 ITERS + $VEC + 1 1-4.11810478E-07-9.44428055E-05 2.03112497E-04 1.86525104E-04-3.74655554E-05 + 1 2-3.80300868E-03 5.45048353E-04-9.89028677E-04 4.09060892E-04-6.61964624E-06 + 1 3-5.69634478E-05 5.42207091E-05 3.65633081E-05-6.30054958E-06 8.76474068E-04 + 1 4-1.23477070E-03-2.65346611E-04-6.12915645E-05-2.44295343E-05-2.00269964E-04 + 1 5 1.26666448E-05-3.16572983E-05 1.18284618E-05 2.02033249E-03-1.11557677E-03 + 1 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HYDROGEN 1.0 -1.6782242910 -2.3790810655 0.5931989209 + HYDROGEN 1.0 2.5688324672 -1.0859891528 0.6562209139 + HYDROGEN 1.0 0.2590307690 2.9210821299 -0.9708179812 + HYDROGEN 1.0 3.8786054853 0.9341420739 0.1298836113 + HYDROGEN 1.0 2.7161579916 2.9533800438 -0.6945968435 + HYDROGEN 1.0 -3.7049355369 -0.0300391251 -0.6315232293 + HYDROGEN 1.0 -4.3416174520 0.9779745681 0.6784067122 + HYDROGEN 1.0 -3.7941032424 1.7032501604 -0.8383329424 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:49 2014 + C9H8O4 +E(RHF)= -644.6756954229, E(NUC)= 786.4543590131, 5 ITERS + $VEC + 1 1-3.89913667E-07-9.42924396E-05 2.03149863E-04 1.86383329E-04-3.76244174E-05 + 1 2-3.80341282E-03 5.45223657E-04-9.88614495E-04 4.08753414E-04-6.61810464E-06 + 1 3-5.69644087E-05 5.42321066E-05 3.65519155E-05-6.36052956E-06 8.76423446E-04 + 1 4-1.23565981E-03-2.65160035E-04-5.98889655E-05-2.44225465E-05-2.00241256E-04 + 1 5 1.26888640E-05-3.16272314E-05 1.18614002E-05 2.02025161E-03-1.11571674E-03 + 1 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HYDROGEN 1.0 -1.6775453895 -2.3808877585 0.5864519441 + HYDROGEN 1.0 2.5688057087 -1.0855565778 0.6563005176 + HYDROGEN 1.0 0.2592843936 2.9212830122 -0.9718381304 + HYDROGEN 1.0 3.8788178001 0.9336472320 0.1274454401 + HYDROGEN 1.0 2.7169188707 2.9524053019 -0.6979175935 + HYDROGEN 1.0 -3.7086152559 -0.0275896299 -0.6294330699 + HYDROGEN 1.0 -4.3422582357 0.9863851543 0.6776091211 + HYDROGEN 1.0 -3.7892073413 1.7052384660 -0.8404747474 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:13 2014 + C9H8O4 +E(RHF)= -644.6756973466, E(NUC)= 786.4652014347, 7 ITERS + $VEC + 1 1-3.73233129E-07-9.42198826E-05 2.03270562E-04 1.86252849E-04-3.80659915E-05 + 1 2-3.80615260E-03 5.46414083E-04-9.89575860E-04 4.08070526E-04-6.63327738E-06 + 1 3-5.70716459E-05 5.41749260E-05 3.64700235E-05-6.49937350E-06 8.79382432E-04 + 1 4-1.23538646E-03-2.65017819E-04-5.56972388E-05-2.44342157E-05-2.00349751E-04 + 1 5 1.27163217E-05-3.15940387E-05 1.19858640E-05 2.02136101E-03-1.11711907E-03 + 1 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2.1611944921 2.0667792472 -0.4615171898 + CARBON 6.0 -3.6163611806 0.9211133020 -0.1160857889 + CARBON 6.0 0.6957265734 -0.2286522078 0.1488717240 + CARBON 6.0 0.0602946082 0.9240831324 -0.3086558750 + OXYGEN 8.0 0.6290519329 -2.4881218508 0.8812401092 + OXYGEN 8.0 -1.9460372880 1.1994501280 1.6026648107 + OXYGEN 8.0 -1.3061550101 -1.5386055568 0.3305643878 + CARBON 6.0 0.0339661639 -1.5033815733 0.4881668377 + CARBON 6.0 -2.2443177903 1.0396429180 0.4460332416 + OXYGEN 8.0 -1.3066186805 0.9821690451 -0.5509493223 + HYDROGEN 1.0 -1.6774425889 -2.3818562739 0.5806930587 + HYDROGEN 1.0 2.5687361928 -1.0850531648 0.6564904212 + HYDROGEN 1.0 0.2602703944 2.9218219153 -0.9729284303 + HYDROGEN 1.0 3.8790645903 0.9326958809 0.1257616940 + HYDROGEN 1.0 2.7178206571 2.9516124508 -0.7006428370 + HYDROGEN 1.0 -3.7104405521 -0.0271566771 -0.6269218414 + HYDROGEN 1.0 -4.3425036449 0.9914411479 0.6773118554 + HYDROGEN 1.0 -3.7860410899 1.7052817879 -0.8420871832 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:26 2014 + C9H8O4 +E(RHF)= -644.6756988488, E(NUC)= 786.4927389556, 7 ITERS + $VEC + 1 1-3.79485726E-07-9.42821384E-05 2.03377744E-04 1.86129529E-04-3.84936877E-05 + 1 2-3.80766768E-03 5.46897377E-04-9.90527128E-04 4.07109094E-04-6.65327107E-06 + 1 3-5.72082382E-05 5.40961404E-05 3.63923751E-05-6.61438258E-06 8.82535891E-04 + 1 4-1.23472199E-03-2.64811266E-04-5.20871932E-05-2.44485421E-05-2.00459451E-04 + 1 5 1.27130886E-05-3.15520369E-05 1.21122809E-05 2.02219811E-03-1.11808563E-03 + 1 6-3.13735597E-04-2.36818837E-05 1.54932622E-06 2.26442781E-05-5.58493880E-05 + 1 7 1.78596219E-05-1.18938625E-05 3.11863377E-05-1.39622081E-04 5.58253181E-04 + 1 8-2.07534891E-04 3.18380499E-06 3.06055080E-05 9.07762225E-06-1.47648055E-05 + 1 9 1.52295012E-05-4.18989829E-05-1.11292365E-04 1.16682313E-04-5.42412398E-05 + 1 10 1.50430120E-05 9.03024029E-05-1.56053855E-04 1.76694577E-04-7.39114910E-05 + 1 11-1.11583789E-03 4.87452684E-03-4.36242284E-03 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-1.6777060350 -2.3823626535 0.5745232845 + HYDROGEN 1.0 2.5683768457 -1.0847271691 0.6565761331 + HYDROGEN 1.0 0.2617584017 2.9226371444 -0.9740209200 + HYDROGEN 1.0 3.8794413130 0.9311994347 0.1239688120 + HYDROGEN 1.0 2.7190439932 2.9507260589 -0.7034058985 + HYDROGEN 1.0 -3.7117871163 -0.0278508423 -0.6236122162 + HYDROGEN 1.0 -4.3425347405 0.9955704679 0.6773328103 + HYDROGEN 1.0 -3.7835310467 1.7041407683 -0.8437802169 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:38 2014 + C9H8O4 +E(RHF)= -644.6757005434, E(NUC)= 786.5377699529, 7 ITERS + $VEC + 1 1-3.97495599E-07-9.44035250E-05 2.03501210E-04 1.85901976E-04-3.90408441E-05 + 1 2-3.80895315E-03 5.47234516E-04-9.91909255E-04 4.05719206E-04-6.67883986E-06 + 1 3-5.73885727E-05 5.39944615E-05 3.63066395E-05-6.74570581E-06 8.86102881E-04 + 1 4-1.23381364E-03-2.64493319E-04-4.79332559E-05-2.44633658E-05-2.00551541E-04 + 1 5 1.26818236E-05-3.15041466E-05 1.22863129E-05 2.02316041E-03-1.11907028E-03 + 1 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0.9214638537 -0.1146256906 + CARBON 6.0 0.6951144420 -0.2269575215 0.1487926951 + CARBON 6.0 0.0606912320 0.9266828519 -0.3091740032 + OXYGEN 8.0 0.6247011862 -2.4818062806 0.8950011644 + OXYGEN 8.0 -1.9447915100 1.1859284579 1.6058963560 + OXYGEN 8.0 -1.3061651867 -1.5395321243 0.3173943444 + CARBON 6.0 0.0320480263 -1.5006045704 0.4896150491 + CARBON 6.0 -2.2436214574 1.0370396849 0.4479455596 + OXYGEN 8.0 -1.3063325612 0.9874425539 -0.5497939497 + HYDROGEN 1.0 -1.6783985954 -2.3822550484 0.5680939954 + HYDROGEN 1.0 2.5676802920 -1.0847008067 0.6562529566 + HYDROGEN 1.0 0.2635908681 2.9237827016 -0.9747831317 + HYDROGEN 1.0 3.8800250925 0.9293015885 0.1218248747 + HYDROGEN 1.0 2.7206057532 2.9498967509 -0.7059316302 + HYDROGEN 1.0 -3.7126345024 -0.0299553181 -0.6192431585 + HYDROGEN 1.0 -4.3422855157 0.9987185769 0.6777365059 + HYDROGEN 1.0 -3.7818390262 1.7014632125 -0.8457188595 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:51 2014 + C9H8O4 +E(RHF)= -644.6757025479, 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1.1858098687E-05 -1.0036578036E-05 +HYDROGEN 1. 3.1942206870E-05 6.4484004867E-06 7.2273066096E-06 + $END +-------------------- DATA FROM NSERCH= 27 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0819815227 -0.1991331519 0.3004714075 + CARBON 6.0 0.7884613980 2.0620573181 -0.6174725624 + CARBON 6.0 2.8160475707 0.9315379678 -0.0024040828 + CARBON 6.0 2.1646010942 2.0655098408 -0.4661397580 + CARBON 6.0 -3.6154386776 0.9205679922 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727059 + CARBON 6.0 0.0609929487 0.9278304398 -0.3094436539 + OXYGEN 8.0 0.6225620783 -2.4787575125 0.9013128098 + OXYGEN 8.0 -1.9444620522 1.1798351187 1.6071489254 + OXYGEN 8.0 -1.3062866331 -1.5395199426 0.3118617865 + CARBON 6.0 0.0310537751 -1.4991780396 0.4903984862 + CARBON 6.0 -2.2433242578 1.0362399106 0.4485345901 + OXYGEN 8.0 -1.3061156370 0.9901955347 -0.5493162198 + HYDROGEN 1.0 -1.6792295971 -2.3816273468 0.5635825076 + HYDROGEN 1.0 2.5667447719 -1.0852082231 0.6554903779 + HYDROGEN 1.0 0.2649827541 2.9248247857 -0.9747551401 + HYDROGEN 1.0 3.8805988774 0.9276358824 0.1199326641 + HYDROGEN 1.0 2.7220289236 2.9493325237 -0.7071453373 + HYDROGEN 1.0 -3.7129484265 -0.0326421514 -0.6151484126 + HYDROGEN 1.0 -4.3419015317 1.0003151316 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141671 -0.8474638040 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:04 2014 + C9H8O4 +E(RHF)= -644.6757042599, E(NUC)= 786.6479358844, 7 ITERS + $VEC + 1 1-4.22101904E-07-9.44706656E-05 2.03743341E-04 1.85039471E-04-4.04556096E-05 + 1 2-3.80795731E-03 5.46088278E-04-9.93959269E-04 4.00777375E-04-6.72009087E-06 + 1 3-5.77030229E-05 5.37918837E-05 3.61508365E-05-7.02645459E-06 8.91204788E-04 + 1 4-1.23197951E-03-2.62882378E-04-3.92430125E-05-2.44737620E-05-2.00608422E-04 + 1 5 1.26070816E-05-3.13024511E-05 1.27605783E-05 2.02367043E-03-1.12001089E-03 + 1 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HYDROGEN 1.0 -1.6797241912 -2.3809417692 0.5626194555 + HYDROGEN 1.0 2.5659389428 -1.0860459682 0.6545027655 + HYDROGEN 1.0 0.2649841276 2.9252457238 -0.9738294158 + HYDROGEN 1.0 3.8808933087 0.9273575475 0.1189809687 + HYDROGEN 1.0 2.7227544719 2.9493894522 -0.7061883262 + HYDROGEN 1.0 -3.7132291833 -0.0344977905 -0.6124420248 + HYDROGEN 1.0 -4.3416012092 1.0012927063 0.6787567282 + HYDROGEN 1.0 -3.7817078762 1.6958739829 -0.8488614151 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:24 2014 + C9H8O4 +E(RHF)= -644.6757054813, E(NUC)= 786.6671229210, 4 ITERS + $VEC + 1 1-3.97358464E-07-9.42550582E-05 2.03803881E-04 1.84628239E-04-4.09621771E-05 + 1 2-3.80677874E-03 5.45396460E-04-9.94397471E-04 3.98433963E-04-6.71649647E-06 + 1 3-5.76952189E-05 5.37779300E-05 3.61304707E-05-7.06769464E-06 8.90793489E-04 + 1 4-1.23205400E-03-2.62215169E-04-3.75111968E-05-2.44610431E-05-2.00535453E-04 + 1 5 1.26099617E-05-3.12029702E-05 1.29640030E-05 2.02329981E-03-1.12000112E-03 + 1 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-3.5684829047E-05 -7.8403207868E-07 +HYDROGEN 1. 3.7521859194E-06 -1.5312311170E-05 -4.0634524201E-05 +HYDROGEN 1. -3.1274919682E-06 -2.5958473155E-05 -5.3036818343E-05 +HYDROGEN 1. -5.5687616592E-06 9.9846450829E-06 3.3242352698E-05 +HYDROGEN 1. 2.3846045794E-06 -1.7144422625E-05 -2.2753786964E-05 +HYDROGEN 1. -1.2551329015E-05 5.2653753334E-06 -8.3336978757E-06 +HYDROGEN 1. -2.9375547412E-06 -4.3355439379E-06 7.6914789245E-06 +HYDROGEN 1. 5.0018890596E-07 -2.1544964198E-05 4.6040871189E-06 +HYDROGEN 1. -1.6747347092E-05 1.2081640123E-05 1.5796035593E-05 + $END +-------------------- DATA FROM NSERCH= 30 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:33 2014 + C9H8O4 +E(RHF)= -644.6757056212, 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6. 1.0694274830E-05 -2.0082812463E-05 -1.2233249592E-05 +CARBON 6. -2.2451470822E-05 1.9123746887E-06 -7.4921438189E-05 +CARBON 6. -2.7985249067E-06 -4.8324828907E-05 5.8791348768E-05 +OXYGEN 8. -2.2232923843E-06 2.2024049410E-06 2.1141612353E-05 +OXYGEN 8. -6.4090297353E-06 -3.0158100729E-05 7.8913845669E-07 +OXYGEN 8. -1.0375239043E-05 -9.2455986275E-07 3.5984689240E-05 +CARBON 6. -1.1966943991E-06 -8.4070672883E-08 6.3352951947E-06 +CARBON 6. 3.5631463249E-06 9.6624392689E-05 -1.8293161253E-05 +OXYGEN 8. -3.4906503845E-06 -1.9828965755E-05 -4.3937431946E-06 +HYDROGEN 1. 9.4629735653E-06 4.7815079736E-07 -3.6960276041E-05 +HYDROGEN 1. -1.7390499680E-05 -2.1093770581E-05 -3.2950384064E-05 +HYDROGEN 1. -1.8312039600E-05 1.8216518693E-06 2.8916712489E-05 +HYDROGEN 1. 2.9411310214E-06 3.9045941575E-06 -2.1688099505E-05 +HYDROGEN 1. 4.0562745059E-06 -2.9511376099E-06 -3.6475599917E-06 +HYDROGEN 1. -1.2606989828E-06 -7.9873394399E-07 8.6493611261E-07 +HYDROGEN 1. 1.6231224837E-06 -1.8369945072E-05 4.1990148185E-06 +HYDROGEN 1. -1.2310707490E-05 8.1903573592E-06 1.0609249015E-05 + $END +----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- +----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 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+-1.833779055E-05-3.498629982E-06-1.988899606E-05-4.440379070E-06 9.466510794E-06 + 4.771158225E-07-3.695352378E-05-1.738888894E-05-2.108843626E-05-3.294438602E-05 +-1.831501276E-05 1.818871371E-06 2.890919880E-05 2.940236538E-06 3.910235843E-06 +-2.168709809E-05 4.053072568E-06-2.949596038E-06-3.653367827E-06-1.259682821E-06 +-8.061607306E-07 8.632859547E-07 1.621716221E-06-1.837446128E-05 4.193849088E-06 +-1.231200526E-05 8.182133354E-06 1.060243940E-05 +-5.957362627E-01 1.546013429E+00-2.626833929E+00 + $END diff --git a/kml-gamess-us-2013-05-01-r1/hf/aspirin.inp b/kml-gamess-us-2013-05-01-r1/hf/aspirin.inp new file mode 100644 index 0000000..4ff593b --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/hf/aspirin.inp @@ -0,0 +1,32 @@ + $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + $basis gbasis=n31 ngauss=6 $end + $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 RUNTYP=optimize nzvar=240 $END + $statpt nstep=500 $end + $GUESS GUESS=HUCKEL $END + $zmat auto=.t. dlc=.t. $end + $DATA + C9H8O4 + C1 + CARBON 6.0 2.056390000 -0.165430000 0.397270000 + CARBON 6.0 0.688900000 2.028540000 -0.648160000 + CARBON 6.0 2.740710000 1.023270000 0.125330000 + CARBON 6.0 2.057340000 2.117820000 -0.400160000 + CARBON 6.0 -3.593960000 1.032090000 0.045890000 + CARBON 6.0 0.677380000 -0.275070000 0.150970000 + CARBON 6.0 0.002740000 0.842340000 -0.358870000 + OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + CARBON 6.0 0.052780000 -1.588810000 0.449580000 + CARBON 6.0 -2.151990000 1.128410000 0.445130000 + OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + $END diff --git a/kml-gamess-us-2013-05-01-r1/hf/aspirin.out b/kml-gamess-us-2013-05-01-r1/hf/aspirin.out new file mode 100644 index 0000000..8637998 --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/hf/aspirin.out @@ -0,0 +1,20559 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host wn452 +under operating system Linux at Sun Jan 5 14:05:41 CET 2014 +PBS has assigned the following compute nodes to this run: +wn452 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem Size Used Avail Use% Mounted on +mds1@o2ib:/scratch 485T 78T 403T 17% /lustre +GAMESS temporary binary files will be written to /lustre/scratch/tmp/pbs.5854265.nova +GAMESS supplementary output files will be written to /home/langner/qmspeedtest/kml-gamess-us/hf +Copying input file aspirin.inp to your run's scratch directory... +cp aspirin.inp /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F05 +unset echo +MPI kickoff will run GAMESS on 1 cores. +The binary to be executed is /usr/local/gamess/2013.05.01-R1/gamess.00.x +mpiexec -np 2 /usr/local/gamess/2013.05.01-R1/gamess.00.x + ****************************************************** + * GAMESS VERSION = 1 MAY 2013 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT INTEL VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, + ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, + NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, + SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, + JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, + TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: + ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + + EXECUTION OF GAMESS BEGUN Sun Jan 5 14:05:49 2014 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + INPUT CARD> $basis gbasis=n31 ngauss=6 $end + INPUT CARD> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + INPUT CARD> $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 RUNTYP=optimize nzvar=240 $END + INPUT CARD> $statpt nstep=500 $end + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $zmat auto=.t. dlc=.t. $end + INPUT CARD> $DATA + INPUT CARD> C9H8O4 + INPUT CARD> C1 + INPUT CARD> CARBON 6.0 2.056390000 -0.165430000 0.397270000 + INPUT CARD> CARBON 6.0 0.688900000 2.028540000 -0.648160000 + INPUT CARD> CARBON 6.0 2.740710000 1.023270000 0.125330000 + INPUT CARD> CARBON 6.0 2.057340000 2.117820000 -0.400160000 + INPUT CARD> CARBON 6.0 -3.593960000 1.032090000 0.045890000 + INPUT CARD> CARBON 6.0 0.677380000 -0.275070000 0.150970000 + INPUT CARD> CARBON 6.0 0.002740000 0.842340000 -0.358870000 + INPUT CARD> OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + INPUT CARD> OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + INPUT CARD> OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + INPUT CARD> CARBON 6.0 0.052780000 -1.588810000 0.449580000 + INPUT CARD> CARBON 6.0 -2.151990000 1.128410000 0.445130000 + INPUT CARD> OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + INPUT CARD> HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + INPUT CARD> HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + INPUT CARD> HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + INPUT CARD> HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + INPUT CARD> HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + INPUT CARD> HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + INPUT CARD> HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + INPUT CARD> HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + INPUT CARD> $END + 90000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + C9H8O4 + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CARBON 6.0 3.8860136239 -0.3126173701 0.7507314431 + CARBON 6.0 1.3018322329 3.8333847551 -1.2248447962 + CARBON 6.0 5.1791909118 1.9336999115 0.2368393580 + CARBON 6.0 3.8878088636 4.0020994913 -0.7561927512 + CARBON 6.0 -6.7915996108 1.9503672947 0.0867195256 + CARBON 6.0 1.2800625896 -0.5198069274 0.2852919324 + CARBON 6.0 0.0051778492 1.5917917885 -0.6781659652 + OXYGEN 8.0 1.1960642694 -4.8098439675 1.7642481821 + OXYGEN 8.0 -3.3344592999 2.7070702719 2.9587628762 + OXYGEN 8.0 -2.3601543751 -3.1825064332 0.2451919469 + CARBON 6.0 0.0997397376 -3.0024155466 0.8495830096 + CARBON 6.0 -4.0666714283 2.1323857018 0.8411737289 + OXYGEN 8.0 -2.5731831857 1.5652978301 -1.2439121314 + HYDROGEN 1.0 -2.7902182154 -4.9153851639 0.7413772995 + HYDROGEN 1.0 4.9312021704 -1.9118924736 1.5171476120 + HYDROGEN 1.0 0.2968381582 5.4474375158 -1.9997647320 + HYDROGEN 1.0 7.1956419243 2.0621823814 0.6115909187 + HYDROGEN 1.0 4.8952217876 5.7462976807 -1.1603862428 + HYDROGEN 1.0 -7.2119502595 0.0387204855 -0.5723413099 + HYDROGEN 1.0 -7.9837143529 2.3544285054 1.7279654432 + HYDROGEN 1.0 -7.2054496021 3.3368025601 -1.3857738613 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886300 * 1.3983036 * 2.4184967 * 5.7865341 + 2 CARB 2.7886300 * 0.0000000 2.4122145 * 1.3935935 * 4.4516859 + 3 CARB 1.3983036 * 2.4122145 * 0.0000000 1.3932602 * 6.3351742 + 4 CARB 2.4184967 * 1.3935935 * 1.3932602 * 0.0000000 5.7719115 + 5 CARB 5.7865341 4.4516859 6.3351742 5.7719115 0.0000000 + 6 CARB 1.4051168 * 2.4383110 * 2.4379653 * 2.8167280 * 4.4681153 + 7 CARB 2.4093207 * 1.4005623 * 2.7863354 * 2.4186639 * 3.6243740 + 8 OXYG 2.8244431 * 4.8399115 4.2226110 5.0549159 5.6082137 + 9 OXYG 4.3032603 3.3579354 4.7475549 4.3521138 2.4118557 * + 10 OXYG 3.6473500 4.2595936 4.8215385 5.0662574 3.5894141 + 11 CARB 2.4582921 * 3.8333931 3.7620563 4.2987702 4.5089683 + 12 CARB 4.4030415 3.1742988 4.9042675 4.4058945 1.4993157 * + 13 OXYG 3.7127881 2.3760192 * 4.1810913 3.6632022 2.3495646 * + 14 HYDR 4.2911554 5.2158702 5.5670857 5.9484865 4.2194441 + 15 HYDR 1.0893206 * 3.8777919 2.1488290 * 3.3979627 6.5751685 + 16 HYDR 3.8751402 1.0865132 * 3.3960697 2.1515168 * 4.3259671 + 17 HYDR 2.1568549 * 3.3985643 1.0874588 * 2.1544644 * 7.4071758 + 18 HYDR 3.4041082 2.1544624 * 2.1540036 * 1.0871316 * 6.5358458 + 19 HYDR 5.9172988 4.9446151 6.6471509 6.2377143 1.0929079 * + 20 HYDR 6.4585333 5.2152230 7.0135961 6.4771582 1.0945263 * + 21 HYDR 6.2814806 4.5103269 6.6512526 5.8902771 1.0924289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4051168 * 2.4093207 * 2.8244431 * 4.3032603 3.6473500 + 2 CARB 2.4383110 * 1.4005623 * 4.8399115 3.3579354 4.2595936 + 3 CARB 2.4379653 * 2.7863354 * 4.2226110 4.7475549 4.8215385 + 4 CARB 2.8167280 * 2.4186639 * 5.0549159 4.3521138 5.0662574 + 5 CARB 4.4681153 3.6243740 5.6082137 2.4118557 * 3.5894141 + 6 CARB 0.0000000 1.4013140 * 2.4017178 * 3.2985191 2.3867452 * + 7 CARB 1.4013140 * 0.0000000 3.6801429 2.6787177 * 2.8615384 * + 8 OXYG 2.4017178 * 3.6801429 0.0000000 4.6872234 2.2201777 * + 9 OXYG 3.2985191 2.6787177 * 4.6872234 0.0000000 3.4700413 + 10 OXYG 2.3867452 * 2.8615384 * 2.2201777 * 3.4700413 0.0000000 + 11 CARB 1.4849936 * 2.5625350 * 1.2188708 * 3.6982104 1.3438185 * + 12 CARB 3.1720058 2.3175663 * 4.6357560 1.2240570 * 2.9707293 * + 13 OXYG 2.4556122 * 1.3969394 * 4.2300659 2.3395179 * 2.6355183 * + 14 HYDR 3.1793076 3.8222826 2.1785047 * 4.2106958 0.9806246 * + 15 HYDR 2.1680897 * 3.4032689 2.5051073 * 5.0683533 3.9739841 + 16 HYDR 3.4211307 2.1623670 * 5.8013908 3.5609709 4.9237767 + 17 HYDR 3.4199436 3.8737623 4.8657926 5.7192318 5.7715326 + 18 HYDR 3.9038589 3.4050813 6.1181079 5.1287062 6.1334286 + 19 HYDR 4.5262993 3.9069686 5.2828466 3.1137809 3.1120206 + 20 HYDR 5.1891786 4.4335290 6.1620516 2.5518632 * 4.2492865 + 21 HYDR 5.0109988 3.9436638 6.4132249 3.0972075 4.3841409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4582921 * 4.4030415 3.7127881 4.2911554 1.0893206 * + 2 CARB 3.8333931 3.1742988 2.3760192 * 5.2158702 3.8777919 + 3 CARB 3.7620563 4.9042675 4.1810913 5.5670857 2.1488290 * + 4 CARB 4.2987702 4.4058945 3.6632022 5.9484865 3.3979627 + 5 CARB 4.5089683 1.4993157 * 2.3495646 * 4.2194441 6.5751685 + 6 CARB 1.4849936 * 3.1720058 2.4556122 * 3.1793076 2.1680897 * + 7 CARB 2.5625350 * 2.3175663 * 1.3969394 * 3.8222826 3.4032689 + 8 OXYG 1.2188708 * 4.6357560 4.2300659 2.1785047 * 2.5051073 * + 9 OXYG 3.6982104 1.2240570 * 2.3395179 * 4.2106958 5.0683533 + 10 OXYG 1.3438185 * 2.9707293 * 2.6355183 * 0.9806246 * 3.9739841 + 11 CARB 0.0000000 3.4991878 3.0117227 1.8348811 * 2.6447172 * + 12 CARB 3.4991878 0.0000000 1.3900026 * 3.7905630 5.2325665 + 13 OXYG 3.0117227 1.3900026 * 0.0000000 3.5885760 4.6141738 + 14 HYDR 1.8348811 * 3.7905630 3.5885760 0.0000000 4.4034136 + 15 HYDR 2.6447172 * 5.2325665 4.6141738 4.4034136 0.0000000 + 16 HYDR 4.7200014 3.2663877 2.5859038 * 5.9029211 4.9642845 + 17 HYDR 4.6150391 5.9611139 5.2684301 6.4468623 2.4674072 * + 18 HYDR 5.3855741 5.2220473 4.5294855 7.0273897 4.2931364 + 19 HYDR 4.2575323 2.1347720 * 2.6085597 * 3.5820545 6.6015155 + 20 HYDR 5.1526096 2.1285117 * 3.2931934 4.7565926 7.1983864 + 21 HYDR 5.2532217 2.1339589 * 2.6255003 * 5.0789340 7.1639356 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8751402 2.1568549 * 3.4041082 5.9172988 6.4585333 + 2 CARB 1.0865132 * 3.3985643 2.1544624 * 4.9446151 5.2152230 + 3 CARB 3.3960697 1.0874588 * 2.1540036 * 6.6471509 7.0135961 + 4 CARB 2.1515168 * 2.1544644 * 1.0871316 * 6.2377143 6.4771582 + 5 CARB 4.3259671 7.4071758 6.5358458 1.0929079 * 1.0945263 * + 6 CARB 3.4211307 3.4199436 3.9038589 4.5262993 5.1891786 + 7 CARB 2.1623670 * 3.8737623 3.4050813 3.9069686 4.4335290 + 8 OXYG 5.8013908 4.8657926 6.1181079 5.2828466 6.1620516 + 9 OXYG 3.5609709 5.7192318 5.1287062 3.1137809 2.5518632 * + 10 OXYG 4.9237767 5.7715326 6.1334286 3.1120206 4.2492865 + 11 CARB 4.7200014 4.6150391 5.3855741 4.2575323 5.1526096 + 12 CARB 3.2663877 5.9611139 5.2220473 2.1347720 * 2.1285117 * + 13 OXYG 2.5859038 * 5.2684301 4.5294855 2.6085597 * 3.2931934 + 14 HYDR 5.9029211 6.4468623 7.0273897 3.5820545 4.7565926 + 15 HYDR 4.9642845 2.4674072 * 4.2931364 6.6015155 7.1983864 + 16 HYDR 0.0000000 4.2949058 2.4786182 * 4.9549096 5.0765236 + 17 HYDR 4.2949058 0.0000000 2.4823175 * 7.7244438 8.0557492 + 18 HYDR 2.4786182 * 2.4823175 * 0.0000000 7.0899058 7.2114715 + 19 HYDR 4.9549096 7.7244438 7.0899058 0.0000000 1.7748777 * + 20 HYDR 5.0765236 8.0557492 7.2114715 1.7748777 * 0.0000000 + 21 HYDR 4.1369372 7.7231885 6.5301998 1.7975724 * 1.7761862 * + + 21 HYDR + + 1 CARB 6.2814806 + 2 CARB 4.5103269 + 3 CARB 6.6512526 + 4 CARB 5.8902771 + 5 CARB 1.0924289 * + 6 CARB 5.0109988 + 7 CARB 3.9436638 + 8 OXYG 6.4132249 + 9 OXYG 3.0972075 + 10 OXYG 4.3841409 + 11 CARB 5.2532217 + 12 CARB 2.1339589 * + 13 OXYG 2.6255003 * + 14 HYDR 5.0789340 + 15 HYDR 7.1639356 + 16 HYDR 4.1369372 + 17 HYDR 7.7231885 + 18 HYDR 6.5301998 + 19 HYDR 1.7975724 * + 20 HYDR 1.7761862 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + CARBON + + 1 S 1 3047.5248800 0.001834737132 + 1 S 2 457.3695180 0.014037322813 + 1 S 3 103.9486850 0.068842622264 + 1 S 4 29.2101553 0.232184443216 + 1 S 5 9.2866630 0.467941348435 + 1 S 6 3.1639270 0.362311985337 + + 2 L 7 7.8682723 -0.119332419775 0.068999066591 + 2 L 8 1.8812885 -0.160854151696 0.316423960957 + 2 L 9 0.5442493 1.143456437840 0.744308290898 + + 3 L 10 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 4 S 11 3047.5248800 0.001834737132 + 4 S 12 457.3695180 0.014037322813 + 4 S 13 103.9486850 0.068842622264 + 4 S 14 29.2101553 0.232184443216 + 4 S 15 9.2866630 0.467941348435 + 4 S 16 3.1639270 0.362311985337 + + 5 L 17 7.8682723 -0.119332419775 0.068999066591 + 5 L 18 1.8812885 -0.160854151696 0.316423960957 + 5 L 19 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19 S 65 9.2866630 0.467941348435 + 19 S 66 3.1639270 0.362311985337 + + 20 L 67 7.8682723 -0.119332419775 0.068999066591 + 20 L 68 1.8812885 -0.160854151696 0.316423960957 + 20 L 69 0.5442493 1.143456437840 0.744308290898 + + 21 L 70 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 22 S 71 5484.6716600 0.001831074430 + 22 S 72 825.2349460 0.013950172200 + 22 S 73 188.0469580 0.068445078098 + 22 S 74 52.9645000 0.232714335992 + 22 S 75 16.8975704 0.470192897984 + 22 S 76 5.7996353 0.358520852987 + + 23 L 77 15.5396162 -0.110777549525 0.070874268231 + 23 L 78 3.5999336 -0.148026262701 0.339752839147 + 23 L 79 1.0137618 1.130767015354 0.727158577316 + + 24 L 80 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 25 S 81 5484.6716600 0.001831074430 + 25 S 82 825.2349460 0.013950172200 + 25 S 83 188.0469580 0.068445078098 + 25 S 84 52.9645000 0.232714335992 + 25 S 85 16.8975704 0.470192897984 + 25 S 86 5.7996353 0.358520852987 + + 26 L 87 15.5396162 -0.110777549525 0.070874268231 + 26 L 88 3.5999336 -0.148026262701 0.339752839147 + 26 L 89 1.0137618 1.130767015354 0.727158577316 + + 27 L 90 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 28 S 91 5484.6716600 0.001831074430 + 28 S 92 825.2349460 0.013950172200 + 28 S 93 188.0469580 0.068445078098 + 28 S 94 52.9645000 0.232714335992 + 28 S 95 16.8975704 0.470192897984 + 28 S 96 5.7996353 0.358520852987 + + 29 L 97 15.5396162 -0.110777549525 0.070874268231 + 29 L 98 3.5999336 -0.148026262701 0.339752839147 + 29 L 99 1.0137618 1.130767015354 0.727158577316 + + 30 L 100 0.2700058 1.000000000000 1.000000000000 + + CARBON + + 31 S 101 3047.5248800 0.001834737132 + 31 S 102 457.3695180 0.014037322813 + 31 S 103 103.9486850 0.068842622264 + 31 S 104 29.2101553 0.232184443216 + 31 S 105 9.2866630 0.467941348435 + 31 S 106 3.1639270 0.362311985337 + + 32 L 107 7.8682723 -0.119332419775 0.068999066591 + 32 L 108 1.8812885 -0.160854151696 0.316423960957 + 32 L 109 0.5442493 1.143456437840 0.744308290898 + + 33 L 110 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 34 S 111 3047.5248800 0.001834737132 + 34 S 112 457.3695180 0.014037322813 + 34 S 113 103.9486850 0.068842622264 + 34 S 114 29.2101553 0.232184443216 + 34 S 115 9.2866630 0.467941348435 + 34 S 116 3.1639270 0.362311985337 + + 35 L 117 7.8682723 -0.119332419775 0.068999066591 + 35 L 118 1.8812885 -0.160854151696 0.316423960957 + 35 L 119 0.5442493 1.143456437840 0.744308290898 + + 36 L 120 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 37 S 121 5484.6716600 0.001831074430 + 37 S 122 825.2349460 0.013950172200 + 37 S 123 188.0469580 0.068445078098 + 37 S 124 52.9645000 0.232714335992 + 37 S 125 16.8975704 0.470192897984 + 37 S 126 5.7996353 0.358520852987 + + 38 L 127 15.5396162 -0.110777549525 0.070874268231 + 38 L 128 3.5999336 -0.148026262701 0.339752839147 + 38 L 129 1.0137618 1.130767015354 0.727158577316 + + 39 L 130 0.2700058 1.000000000000 1.000000000000 + + HYDROGEN + + 40 S 131 18.7311370 0.033494604338 + 40 S 132 2.8253944 0.234726953484 + 40 S 133 0.6401217 0.813757326146 + + 41 S 134 0.1612778 1.000000000000 + + HYDROGEN + + 42 S 135 18.7311370 0.033494604338 + 42 S 136 2.8253944 0.234726953484 + 42 S 137 0.6401217 0.813757326146 + + 43 S 138 0.1612778 1.000000000000 + + HYDROGEN + + 44 S 139 18.7311370 0.033494604338 + 44 S 140 2.8253944 0.234726953484 + 44 S 141 0.6401217 0.813757326146 + + 45 S 142 0.1612778 1.000000000000 + + HYDROGEN + + 46 S 143 18.7311370 0.033494604338 + 46 S 144 2.8253944 0.234726953484 + 46 S 145 0.6401217 0.813757326146 + + 47 S 146 0.1612778 1.000000000000 + + HYDROGEN + + 48 S 147 18.7311370 0.033494604338 + 48 S 148 2.8253944 0.234726953484 + 48 S 149 0.6401217 0.813757326146 + + 49 S 150 0.1612778 1.000000000000 + + HYDROGEN + + 50 S 151 18.7311370 0.033494604338 + 50 S 152 2.8253944 0.234726953484 + 50 S 153 0.6401217 0.813757326146 + + 51 S 154 0.1612778 1.000000000000 + + HYDROGEN + + 52 S 155 18.7311370 0.033494604338 + 52 S 156 2.8253944 0.234726953484 + 52 S 157 0.6401217 0.813757326146 + + 53 S 158 0.1612778 1.000000000000 + + HYDROGEN + + 54 S 159 18.7311370 0.033494604338 + 54 S 160 2.8253944 0.234726953484 + 54 S 161 0.6401217 0.813757326146 + + 55 S 162 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 55 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 133 + NUMBER OF ELECTRONS = 94 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 47 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 47 + TOTAL NUMBER OF ATOMS = 21 + THE NUCLEAR REPULSION ENERGY IS 782.6612221314 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 240 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 90000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 90000000 WORDS. + TIMLIM= 60000.00 MINUTES, OR 41.7 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 133 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + + ----------------------------------------------- + STATISTICS ON AUTOMATIC COORDINATE GENERATION + ----------------------------------------------- + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 + ----------------------------------------------- + + --- ENCODED Z MATRIX --- + COORD TYPE I J K L M N + 1 1 1 15 + 2 1 1 6 + 3 1 1 3 + 4 1 2 7 + 5 1 2 4 + 6 1 2 16 + 7 1 3 4 + 8 1 3 17 + 9 1 4 18 + 10 1 5 20 + 11 1 5 12 + 12 1 5 21 + 13 1 5 19 + 14 1 6 11 + 15 1 6 7 + 16 1 7 13 + 17 1 8 11 + 18 1 9 12 + 19 1 10 14 + 20 1 10 11 + 21 1 12 13 + 22 2 1 3 17 + 23 2 1 3 4 + 24 2 1 6 11 + 25 2 1 6 7 + 26 2 2 7 13 + 27 2 2 4 3 + 28 2 2 7 6 + 29 2 2 4 18 + 30 2 3 1 6 + 31 2 3 1 15 + 32 2 3 4 18 + 33 2 4 3 17 + 34 2 4 2 16 + 35 2 4 2 7 + 36 2 5 12 13 + 37 2 5 12 9 + 38 2 6 11 8 + 39 2 6 7 13 + 40 2 6 1 15 + 41 2 6 11 10 + 42 2 7 13 12 + 43 2 7 6 11 + 44 2 7 2 16 + 45 2 8 11 10 + 46 2 9 12 13 + 47 2 11 10 14 + 48 2 12 5 19 + 49 2 12 5 21 + 50 2 12 5 20 + 51 2 19 5 21 + 52 2 19 5 20 + 53 2 20 5 21 + 54 3 1 6 7 13 + 55 3 1 3 4 18 + 56 3 1 6 7 2 + 57 3 1 3 4 2 + 58 3 1 6 11 10 + 59 3 1 6 11 8 + 60 3 2 7 6 11 + 61 3 2 4 3 17 + 62 3 2 7 13 12 + 63 3 3 1 6 7 + 64 3 3 4 2 16 + 65 3 3 4 2 7 + 66 3 3 1 6 11 + 67 3 4 2 7 13 + 68 3 4 3 1 15 + 69 3 4 2 7 6 + 70 3 4 3 1 6 + 71 3 5 12 13 7 + 72 3 6 11 10 14 + 73 3 6 7 13 12 + 74 3 6 7 2 16 + 75 3 6 1 3 17 + 76 3 7 6 11 10 + 77 3 7 6 11 8 + 78 3 7 2 4 18 + 79 3 7 6 1 15 + 80 3 7 13 12 9 + 81 3 8 11 10 14 + 82 3 9 12 5 19 + 83 3 9 12 5 21 + 84 3 9 12 5 20 + 85 3 11 6 1 15 + 86 3 11 6 7 13 + 87 3 13 12 5 19 + 88 3 13 12 5 21 + 89 3 13 12 5 20 + 90 3 13 7 2 16 + 91 3 15 1 3 17 + 92 3 16 2 4 18 + 93 3 17 3 4 18 + + INDEP./SYM. INTERNAL COORDINATES + -------------------------------- + CRD 1= 0.1960 ( 15) -0.3007 ( 24) -0.4223 ( 26) -0.1242 ( 38) 0.4903 ( 39) + 0.1966 ( 41) 0.1629 ( 42) 0.3805 ( 43) 0.1251 ( 62) -0.2707 ( 71) + 0.1414 ( 73) -0.1593 ( 80) + CRD 2= -0.3044 ( 36) 0.7977 ( 42) 0.2132 ( 46) -0.1865 ( 54) -0.1516 ( 62) + 0.1707 ( 67) -0.1774 ( 86) 0.1203 ( 90) + CRD 3= -0.1175 ( 3) 0.1672 ( 4) 0.1374 ( 5) 0.1192 ( 11) 0.1077 ( 15) + 0.1849 ( 16) 0.1303 ( 21) -0.3676 ( 24) 0.3228 ( 26) -0.1471 ( 28) + 0.1907 ( 36) -0.1161 ( 37) -0.1551 ( 38) -0.1761 ( 39) 0.2107 ( 41) + 0.2749 ( 43) 0.1375 ( 49) 0.1490 ( 62) 0.3442 ( 71) 0.1639 ( 73) + 0.2825 ( 80) + CRD 4= -0.1400 ( 4) 0.1763 ( 24) -0.1298 ( 26) -0.1760 ( 36) -0.1124 ( 41) + -0.1238 ( 43) 0.1077 ( 46) -0.1041 ( 48) 0.1019 ( 58) 0.1157 ( 60) + 0.5007 ( 62) 0.2150 ( 71) 0.5172 ( 73) 0.3044 ( 80) 0.1045 ( 87) + 0.1351 ( 88) + CRD 5= 0.1666 ( 2) 0.2523 ( 11) -0.1112 ( 14) 0.3550 ( 16) 0.2519 ( 21) + 0.1708 ( 24) -0.1488 ( 28) 0.3924 ( 36) -0.2407 ( 37) 0.1535 ( 38) + 0.1637 ( 39) -0.2769 ( 41) 0.1860 ( 42) -0.2705 ( 43) 0.1227 ( 45) + -0.1521 ( 46) 0.1500 ( 48) -0.1199 ( 71) + CRD 6= -0.2756 ( 2) -0.1765 ( 3) -0.1457 ( 4) -0.4308 ( 14) -0.1607 ( 15) + -0.1198 ( 19) -0.1458 ( 20) -0.2149 ( 24) 0.2081 ( 25) 0.1238 ( 31) + -0.1786 ( 36) -0.1837 ( 41) 0.2254 ( 45) 0.1501 ( 46) -0.1172 ( 49) + 0.1050 ( 54) 0.1079 ( 56) 0.2052 ( 58) 0.1711 ( 60) -0.1542 ( 66) + -0.1017 ( 71) -0.1737 ( 72) 0.1447 ( 76) 0.1682 ( 86) + CRD 7= 0.1535 ( 2) 0.1220 ( 3) 0.1727 ( 4) 0.3207 ( 14) 0.1225 ( 20) + 0.2010 ( 21) 0.1291 ( 24) -0.1524 ( 25) -0.1154 ( 36) 0.1534 ( 41) + -0.1723 ( 45) 0.1644 ( 46) 0.1482 ( 54) 0.1564 ( 56) 0.2814 ( 58) + 0.2307 ( 60) -0.1547 ( 62) -0.1453 ( 63) -0.2135 ( 66) -0.2338 ( 72) + -0.1472 ( 73) 0.2072 ( 76) -0.1373 ( 85) 0.2225 ( 86) + CRD 8= 0.2226 ( 4) 0.1170 ( 5) -0.2459 ( 15) 0.1945 ( 26) 0.1051 ( 29) + -0.1817 ( 39) 0.1370 ( 41) 0.3654 ( 48) -0.3987 ( 49) 0.1510 ( 62) + -0.3117 ( 71) 0.1387 ( 73) 0.2255 ( 87) 0.2325 ( 88) 0.3376 ( 89) + CRD 9= 0.1461 ( 4) 0.1171 ( 15) 0.1861 ( 17) 0.3353 ( 20) -0.1084 ( 24) + -0.1674 ( 38) -0.2558 ( 41) 0.1621 ( 43) 0.4232 ( 45) 0.6523 ( 47) + CRD 10= 0.4394 ( 11) 0.1081 ( 18) -0.1364 ( 36) 0.4697 ( 37) -0.1237 ( 42) + -0.3334 ( 46) 0.5480 ( 50) -0.1865 ( 52) -0.1873 ( 53) + CRD 11= 0.2341 ( 2) -0.2693 ( 4) -0.1378 ( 6) 0.1680 ( 8) -0.1281 ( 14) + -0.2790 ( 15) -0.1987 ( 17) 0.1293 ( 19) 0.2786 ( 20) 0.1337 ( 22) + -0.2162 ( 23) 0.1490 ( 35) -0.4424 ( 38) 0.3327 ( 41) -0.1111 ( 43) + -0.2381 ( 44) 0.1098 ( 45) 0.1882 ( 47) + CRD 12= 0.1603 ( 3) 0.1847 ( 7) 0.1531 ( 11) -0.2980 ( 21) 0.1319 ( 31) + 0.1331 ( 32) 0.1009 ( 36) 0.1202 ( 37) -0.1533 ( 40) -0.2212 ( 46) + 0.2159 ( 48) 0.1126 ( 49) -0.1959 ( 50) -0.1358 ( 51) -0.1660 ( 54) + 0.2865 ( 58) 0.1335 ( 59) -0.1796 ( 66) 0.2456 ( 67) 0.1743 ( 69) + 0.1552 ( 70) -0.2092 ( 72) 0.1768 ( 75) 0.1716 ( 76) -0.1464 ( 78) + 0.1502 ( 90) + CRD 13= 0.1264 ( 2) -0.2931 ( 3) -0.2145 ( 5) -0.4588 ( 7) -0.1503 ( 8) + -0.2303 ( 9) -0.1719 ( 21) 0.1120 ( 22) 0.1538 ( 27) -0.2188 ( 31) + -0.2340 ( 32) -0.1676 ( 33) -0.1320 ( 34) -0.1021 ( 38) 0.2818 ( 40) + 0.1719 ( 44) -0.1215 ( 50) 0.1393 ( 58) 0.1134 ( 67) + CRD 14= -0.3214 ( 3) 0.4205 ( 5) 0.1066 ( 6) -0.3051 ( 22) -0.1082 ( 27) + 0.2985 ( 29) 0.1125 ( 30) -0.3194 ( 31) -0.1903 ( 32) 0.2365 ( 33) + 0.3420 ( 34) 0.2069 ( 40) -0.2728 ( 44) + CRD 15= 0.2470 ( 1) 0.2026 ( 2) -0.1185 ( 3) 0.2131 ( 6) 0.3860 ( 7) + 0.2407 ( 15) -0.2505 ( 22) 0.1292 ( 25) 0.1696 ( 27) -0.3231 ( 29) + -0.2081 ( 30) 0.1534 ( 32) 0.2062 ( 33) -0.1888 ( 35) -0.1237 ( 38) + 0.2903 ( 40) 0.1388 ( 41) 0.2166 ( 44) 0.1323 ( 48) -0.1570 ( 49) + CRD 16= 0.2402 ( 1) 0.1122 ( 2) 0.2465 ( 3) 0.2795 ( 5) 0.2353 ( 6) + 0.1935 ( 15) 0.2765 ( 22) 0.1396 ( 25) 0.1570 ( 27) 0.2163 ( 29) + -0.2092 ( 30) 0.2494 ( 31) -0.3733 ( 32) -0.3310 ( 33) 0.2588 ( 34) + -0.2063 ( 35) -0.1029 ( 49) + CRD 17= 0.1385 ( 8) -0.2420 ( 11) 0.1230 ( 16) -0.1412 ( 18) -0.1371 ( 23) + -0.1301 ( 28) 0.1150 ( 30) -0.1007 ( 34) -0.2252 ( 48) -0.1893 ( 49) + 0.1728 ( 50) 0.1860 ( 51) -0.1269 ( 55) -0.1609 ( 56) -0.1340 ( 57) + 0.2486 ( 58) 0.2902 ( 59) -0.1992 ( 60) 0.1158 ( 66) 0.1393 ( 74) + 0.2865 ( 76) 0.3281 ( 77) 0.1065 ( 79) 0.1416 ( 85) + CRD 18= -0.1073 ( 1) 0.1403 ( 2) 0.1374 ( 5) 0.2603 ( 8) -0.1127 ( 9) + -0.2155 ( 11) 0.1033 ( 15) -0.1514 ( 18) -0.2355 ( 21) 0.1210 ( 22) + -0.2476 ( 23) 0.1656 ( 27) -0.1710 ( 28) -0.1018 ( 29) 0.1520 ( 30) + 0.1266 ( 33) 0.1093 ( 37) 0.1384 ( 38) -0.1220 ( 41) -0.1117 ( 42) + -0.2169 ( 49) 0.1121 ( 53) -0.1438 ( 58) -0.2105 ( 59) 0.1281 ( 60) + -0.1510 ( 66) 0.1379 ( 67) -0.2103 ( 76) -0.2770 ( 77) -0.1062 ( 78) + -0.1249 ( 85) + CRD 19= 0.2835 ( 4) 0.1040 ( 6) 0.1098 ( 9) -0.1154 ( 11) 0.1320 ( 12) + -0.1479 ( 13) -0.1145 ( 14) -0.1261 ( 18) -0.1083 ( 21) -0.1223 ( 34) + 0.1478 ( 44) -0.4872 ( 48) 0.3284 ( 49) 0.2026 ( 52) -0.1450 ( 53) + -0.2764 ( 71) -0.1063 ( 77) -0.1978 ( 80) 0.1015 ( 83) 0.1672 ( 87) + 0.1781 ( 88) 0.1400 ( 89) + CRD 20= 0.1355 ( 1) -0.1062 ( 5) -0.1621 ( 6) -0.2438 ( 8) 0.1777 ( 9) + 0.1385 ( 10) -0.1463 ( 11) -0.1068 ( 12) -0.3185 ( 18) -0.1010 ( 22) + 0.2144 ( 23) -0.2006 ( 27) -0.1253 ( 30) 0.1075 ( 32) -0.1134 ( 33) + 0.2449 ( 36) -0.1488 ( 37) -0.1190 ( 44) -0.3461 ( 49) 0.2797 ( 50) + 0.2192 ( 51) 0.1229 ( 67) 0.1138 ( 71) -0.1080 ( 77) + CRD 21= -0.2269 ( 1) -0.2225 ( 2) -0.1431 ( 3) -0.1602 ( 4) -0.1114 ( 5) + 0.2042 ( 6) -0.3328 ( 9) 0.1653 ( 14) -0.1204 ( 15) -0.1782 ( 16) + -0.1707 ( 18) 0.1024 ( 21) -0.1186 ( 23) 0.1811 ( 27) 0.1729 ( 28) + -0.1000 ( 29) 0.1774 ( 34) -0.2399 ( 35) 0.2516 ( 36) -0.2250 ( 37) + -0.1291 ( 40) 0.1293 ( 42) -0.1361 ( 45) -0.1120 ( 48) 0.2193 ( 50) + -0.1283 ( 53) + CRD 22= -0.1612 ( 10) -0.1694 ( 12) -0.1632 ( 13) 0.1082 ( 18) 0.1152 ( 21) + 0.1376 ( 46) 0.1468 ( 54) -0.1338 ( 58) -0.1274 ( 60) 0.1249 ( 61) + 0.1062 ( 62) -0.2235 ( 63) -0.2720 ( 64) -0.2300 ( 65) 0.2461 ( 68) + 0.2100 ( 69) 0.2052 ( 70) 0.2961 ( 72) 0.2523 ( 74) 0.1056 ( 75) + 0.1650 ( 77) -0.1211 ( 78) -0.2649 ( 79) 0.1472 ( 81) -0.1337 ( 85) + 0.1291 ( 90) 0.1465 ( 91) -0.1631 ( 92) + CRD 23= -0.4432 ( 10) -0.1382 ( 11) -0.4563 ( 12) -0.4564 ( 13) -0.1126 ( 18) + 0.1651 ( 48) 0.1553 ( 49) 0.1963 ( 50) -0.1513 ( 51) -0.1885 ( 52) + -0.1807 ( 53) 0.1166 ( 64) -0.1364 ( 72) 0.1062 ( 79) + CRD 24= -0.1122 ( 1) 0.1442 ( 3) 0.1462 ( 4) 0.2055 ( 6) 0.2052 ( 8) + 0.1075 ( 11) 0.1495 ( 12) -0.1138 ( 14) -0.2067 ( 16) 0.1783 ( 17) + -0.2926 ( 19) -0.1795 ( 25) -0.1009 ( 26) 0.1568 ( 28) 0.1068 ( 30) + -0.1876 ( 31) -0.1159 ( 37) -0.2771 ( 38) 0.3400 ( 45) -0.3949 ( 47) + -0.1105 ( 88) -0.1119 ( 89) + CRD 25= -0.5895 ( 10) 0.2534 ( 12) 0.3544 ( 13) 0.3917 ( 51) -0.1605 ( 52) + -0.2343 ( 53) 0.2128 ( 82) -0.2244 ( 83) 0.2186 ( 87) -0.2187 ( 88) + CRD 26= -0.5353 ( 12) 0.4907 ( 13) 0.3647 ( 52) -0.3319 ( 53) -0.1546 ( 82) + -0.1144 ( 83) 0.2547 ( 84) -0.1417 ( 87) -0.1015 ( 88) 0.2677 ( 89) + CRD 27= 0.1133 ( 10) 0.2699 ( 18) 0.2176 ( 21) -0.1681 ( 42) 0.1606 ( 46) + -0.2553 ( 55) -0.1262 ( 56) -0.2874 ( 57) -0.1564 ( 59) -0.2709 ( 61) + 0.1915 ( 64) 0.1581 ( 65) 0.2264 ( 68) 0.2114 ( 70) -0.1825 ( 72) + 0.1950 ( 75) -0.1279 ( 76) -0.2485 ( 77) 0.1260 ( 78) -0.1059 ( 85) + 0.2100 ( 91) 0.1595 ( 92) -0.2389 ( 93) + CRD 28= 0.2003 ( 1) 0.1130 ( 2) -0.2293 ( 4) -0.2522 ( 6) 0.2324 ( 14) + 0.4824 ( 17) -0.1206 ( 19) 0.1744 ( 20) -0.1150 ( 24) 0.1178 ( 26) + 0.1342 ( 34) -0.1005 ( 39) -0.1846 ( 44) -0.2401 ( 47) -0.1227 ( 62) + -0.1042 ( 73) 0.1898 ( 82) 0.1906 ( 83) 0.1554 ( 84) 0.2394 ( 87) + 0.2402 ( 88) 0.2050 ( 89) + CRD 29= 0.1211 ( 3) 0.2579 ( 8) 0.1221 ( 10) -0.1289 ( 14) -0.2476 ( 16) + -0.2978 ( 17) -0.3899 ( 20) -0.2112 ( 31) -0.1528 ( 37) 0.1828 ( 40) + 0.1974 ( 43) 0.1195 ( 46) 0.2822 ( 47) 0.1037 ( 55) -0.1111 ( 62) + 0.1578 ( 82) 0.1475 ( 83) 0.1276 ( 84) 0.1440 ( 87) 0.1336 ( 88) + 0.1138 ( 89) + CRD 30= 0.2085 ( 59) 0.1558 ( 60) -0.2637 ( 61) 0.2556 ( 64) -0.1436 ( 66) + 0.5438 ( 72) -0.2571 ( 74) 0.2589 ( 75) 0.1302 ( 77) 0.4134 ( 81) + -0.1706 ( 90) -0.1051 ( 93) + CRD 31= 0.1094 ( 10) 0.1351 ( 17) 0.3409 ( 18) 0.1382 ( 20) 0.1187 ( 21) + -0.1046 ( 34) -0.1832 ( 37) -0.2395 ( 42) 0.2022 ( 46) -0.1975 ( 54) + 0.2496 ( 55) -0.1042 ( 65) 0.2132 ( 67) -0.2310 ( 68) 0.1034 ( 69) + 0.1440 ( 73) -0.2683 ( 78) 0.2274 ( 79) -0.1004 ( 82) -0.1063 ( 83) + 0.1582 ( 85) -0.1222 ( 86) -0.1489 ( 92) 0.1171 ( 93) + CRD 32= -0.3941 ( 1) 0.2822 ( 6) -0.2400 ( 8) -0.1075 ( 12) 0.1751 ( 15) + 0.3360 ( 16) -0.1609 ( 17) 0.2273 ( 18) 0.1328 ( 21) 0.1283 ( 22) + -0.2037 ( 29) 0.2080 ( 32) -0.1593 ( 33) 0.1654 ( 34) -0.1128 ( 38) + -0.1029 ( 42) -0.1510 ( 44) -0.1009 ( 62) 0.1524 ( 82) 0.1655 ( 83) + 0.1242 ( 84) 0.1046 ( 87) 0.1177 ( 88) + CRD 33= -0.2975 ( 1) -0.2124 ( 3) -0.2058 ( 4) 0.1294 ( 5) 0.1064 ( 7) + 0.5967 ( 9) -0.1975 ( 16) 0.1668 ( 17) -0.1375 ( 18) 0.1895 ( 19) + 0.1243 ( 20) 0.2360 ( 22) 0.1453 ( 25) -0.1964 ( 33) -0.1282 ( 34) + 0.1612 ( 44) + CRD 34= -0.1992 ( 1) -0.2436 ( 2) -0.1923 ( 5) -0.3602 ( 6) 0.1887 ( 7) + 0.4460 ( 8) 0.2232 ( 15) 0.1497 ( 16) 0.1025 ( 18) 0.1802 ( 20) + -0.1184 ( 22) 0.1076 ( 24) -0.1344 ( 26) 0.2678 ( 29) -0.2659 ( 32) + 0.1684 ( 44) -0.1187 ( 47) + CRD 35= 0.1219 ( 2) 0.1301 ( 5) -0.2484 ( 8) 0.1005 ( 10) 0.1555 ( 13) + 0.1173 ( 15) -0.1252 ( 16) -0.2315 ( 17) -0.1511 ( 18) -0.2696 ( 19) + -0.1286 ( 21) -0.1931 ( 22) 0.1342 ( 24) -0.1297 ( 26) 0.1054 ( 29) + 0.2378 ( 31) -0.1282 ( 32) 0.2308 ( 33) -0.1880 ( 34) 0.2013 ( 39) + -0.2963 ( 40) -0.1117 ( 43) 0.1383 ( 44) 0.1366 ( 46) -0.1363 ( 52) + 0.1609 ( 71) 0.1954 ( 82) 0.1851 ( 83) 0.1300 ( 84) + CRD 36= 0.1993 ( 1) 0.1426 ( 3) 0.2654 ( 6) -0.1570 ( 7) -0.1317 ( 9) + -0.2877 ( 14) -0.1123 ( 15) 0.1969 ( 17) 0.6570 ( 19) -0.1181 ( 26) + 0.1312 ( 39) -0.1360 ( 47) 0.1633 ( 71) 0.1665 ( 82) 0.1651 ( 83) + 0.1024 ( 84) + CRD 37= 0.2284 ( 1) -0.1717 ( 4) 0.2103 ( 6) -0.1099 ( 7) 0.2342 ( 9) + -0.1742 ( 10) -0.2068 ( 12) -0.1334 ( 13) -0.2236 ( 15) -0.1807 ( 16) + 0.2578 ( 18) -0.2091 ( 19) 0.2370 ( 21) -0.1541 ( 34) 0.1661 ( 36) + 0.1506 ( 37) 0.1551 ( 42) 0.1488 ( 44) -0.3163 ( 46) -0.1530 ( 48) + -0.1653 ( 49) -0.1669 ( 50) 0.1675 ( 51) 0.1337 ( 52) 0.1876 ( 53) + CRD 38= 0.2644 ( 1) -0.2870 ( 2) -0.1726 ( 5) 0.3230 ( 6) -0.1784 ( 7) + 0.3535 ( 8) 0.1491 ( 9) 0.1218 ( 13) -0.1855 ( 15) 0.3207 ( 16) + -0.1336 ( 18) -0.3501 ( 19) 0.2002 ( 20) -0.1085 ( 36) -0.1029 ( 42) + -0.1790 ( 45) 0.1298 ( 46) -0.1014 ( 51) + CRD 39= 0.1536 ( 10) -0.1428 ( 12) -0.1081 ( 13) 0.4409 ( 18) -0.1125 ( 19) + 0.2139 ( 20) -0.4520 ( 21) 0.1299 ( 36) -0.1661 ( 37) -0.1103 ( 45) + 0.1682 ( 51) -0.1617 ( 55) 0.1475 ( 58) 0.1535 ( 61) -0.1849 ( 75) + 0.2005 ( 78) 0.2286 ( 81) -0.1205 ( 91) 0.1246 ( 92) + CRD 40= -0.1616 ( 3) -0.1861 ( 4) -0.2037 ( 5) 0.1563 ( 6) -0.1098 ( 7) + 0.1054 ( 8) 0.2688 ( 9) 0.2778 ( 14) 0.2720 ( 16) 0.1366 ( 18) + 0.2475 ( 19) -0.3885 ( 20) -0.1866 ( 21) 0.1015 ( 24) -0.1042 ( 25) + 0.1285 ( 31) -0.2237 ( 38) -0.1028 ( 39) -0.1352 ( 40) 0.2865 ( 45) + 0.1264 ( 81) + CRD 41= -0.2424 ( 1) 0.1989 ( 2) 0.1372 ( 4) -0.1374 ( 5) 0.2644 ( 7) + -0.1241 ( 9) 0.1183 ( 13) -0.3267 ( 15) 0.1631 ( 16) 0.4306 ( 17) + -0.1196 ( 19) -0.3362 ( 20) -0.1235 ( 26) 0.1613 ( 29) -0.1189 ( 30) + -0.1158 ( 32) 0.1910 ( 41) -0.1115 ( 45) 0.2451 ( 47) 0.1199 ( 82) + 0.1154 ( 83) + CRD 42= 0.1140 ( 10) -0.1028 ( 13) 0.2204 ( 18) -0.3709 ( 21) 0.1018 ( 42) + 0.1123 ( 51) 0.1436 ( 54) 0.1770 ( 55) 0.1069 ( 56) -0.2298 ( 58) + 0.1122 ( 59) -0.1125 ( 61) 0.1292 ( 64) -0.1131 ( 72) -0.1966 ( 74) + 0.1642 ( 75) 0.2690 ( 77) -0.1626 ( 78) -0.1546 ( 79) -0.4361 ( 81) + -0.2314 ( 90) 0.2254 ( 91) + CRD 43= 0.2248 ( 1) -0.4477 ( 3) 0.4104 ( 4) -0.1254 ( 5) -0.2001 ( 6) + 0.1750 ( 7) -0.1650 ( 12) 0.1318 ( 13) 0.1466 ( 14) -0.1841 ( 15) + -0.1616 ( 17) 0.1839 ( 22) 0.1055 ( 30) -0.1879 ( 33) 0.2012 ( 34) + -0.1075 ( 35) 0.1014 ( 39) -0.1500 ( 40) -0.1153 ( 41) 0.1203 ( 53) + -0.1098 ( 80) 0.1399 ( 82) 0.1352 ( 83) -0.1532 ( 89) + CRD 44= -0.1695 ( 1) 0.2526 ( 2) 0.1048 ( 4) -0.3026 ( 5) 0.2006 ( 6) + 0.1630 ( 8) -0.1404 ( 10) 0.4431 ( 11) -0.1566 ( 13) -0.1413 ( 14) + -0.1405 ( 16) -0.1869 ( 18) -0.1500 ( 22) 0.1140 ( 23) 0.1314 ( 26) + -0.1356 ( 28) -0.1121 ( 30) 0.2036 ( 31) 0.1412 ( 35) -0.2266 ( 44) + 0.1493 ( 46) -0.1175 ( 48) -0.1377 ( 49) -0.1263 ( 50) 0.1122 ( 51) + 0.1774 ( 52) + CRD 45= -0.3177 ( 2) 0.3064 ( 5) -0.1145 ( 6) -0.1092 ( 9) -0.1142 ( 10) + 0.4390 ( 11) -0.1618 ( 12) 0.2117 ( 14) -0.1651 ( 18) -0.2336 ( 20) + -0.1019 ( 21) -0.1067 ( 31) 0.1381 ( 32) -0.1830 ( 38) -0.1613 ( 43) + 0.1360 ( 44) 0.1858 ( 46) -0.1324 ( 48) -0.1103 ( 49) -0.1164 ( 50) + 0.1177 ( 51) 0.1658 ( 53) + CRD 46= 0.1137 ( 3) -0.1471 ( 4) -0.1549 ( 5) 0.3218 ( 7) -0.3053 ( 8) + 0.2291 ( 11) -0.2241 ( 15) 0.2976 ( 16) -0.2138 ( 17) 0.2084 ( 20) + -0.1149 ( 21) 0.1432 ( 22) -0.2152 ( 23) -0.1431 ( 24) 0.1478 ( 28) + 0.1726 ( 29) -0.1630 ( 31) -0.2193 ( 32) 0.1535 ( 38) -0.1705 ( 41) + 0.2063 ( 43) 0.1313 ( 46) -0.1018 ( 47) + CRD 47= 0.1709 ( 1) -0.2482 ( 6) -0.1721 ( 7) -0.1274 ( 8) 0.2891 ( 9) + -0.4030 ( 14) 0.1155 ( 15) 0.1436 ( 16) 0.2275 ( 17) -0.1602 ( 23) + 0.1736 ( 24) -0.2174 ( 25) 0.2598 ( 27) 0.1700 ( 28) -0.1923 ( 29) + 0.1846 ( 30) 0.1449 ( 33) 0.1921 ( 34) -0.2369 ( 35) -0.1500 ( 40) + 0.1499 ( 41) -0.1591 ( 45) 0.1305 ( 47) + CRD 48= -0.1044 ( 1) 0.1472 ( 3) -0.1286 ( 7) -0.1447 ( 12) -0.1157 ( 21) + 0.1469 ( 42) -0.1354 ( 52) 0.1983 ( 54) -0.2355 ( 61) -0.2625 ( 64) + -0.1860 ( 67) -0.2398 ( 68) 0.2451 ( 74) 0.2334 ( 75) 0.2249 ( 79) + -0.1590 ( 80) 0.1196 ( 82) 0.2262 ( 85) 0.1973 ( 86) -0.1301 ( 89) + -0.2361 ( 92) -0.2620 ( 93) + CRD 49= 0.1600 ( 1) -0.2711 ( 3) 0.2320 ( 7) -0.1702 ( 9) 0.2300 ( 12) + -0.2543 ( 13) 0.1500 ( 22) 0.1189 ( 24) -0.1426 ( 27) 0.1344 ( 30) + -0.1697 ( 33) -0.1021 ( 34) -0.1210 ( 40) 0.1516 ( 52) -0.1922 ( 53) + 0.1003 ( 54) -0.1129 ( 61) -0.1052 ( 62) -0.1440 ( 64) -0.1359 ( 68) + 0.1376 ( 71) -0.1849 ( 73) 0.1298 ( 74) 0.1179 ( 75) 0.1228 ( 79) + 0.2322 ( 80) -0.1274 ( 83) 0.1496 ( 84) 0.1291 ( 85) 0.2415 ( 89) + -0.1036 ( 92) -0.1533 ( 93) + CRD 50= 0.1086 ( 1) -0.3385 ( 2) 0.1630 ( 3) 0.1625 ( 4) -0.3202 ( 5) + 0.1002 ( 6) 0.1605 ( 7) -0.2040 ( 8) 0.1013 ( 9) 0.1698 ( 15) + -0.2177 ( 16) -0.1108 ( 20) 0.1070 ( 22) -0.2130 ( 23) 0.1071 ( 25) + 0.1058 ( 27) -0.2183 ( 28) 0.1108 ( 30) -0.1894 ( 31) -0.1867 ( 32) + 0.1060 ( 33) 0.1069 ( 35) -0.1207 ( 38) 0.1160 ( 39) -0.1937 ( 43) + -0.1882 ( 44) 0.1195 ( 59) -0.1047 ( 76) -0.1400 ( 81) + CRD 51= 0.1422 ( 2) 0.1249 ( 5) -0.1137 ( 10) 0.1032 ( 16) -0.2241 ( 55) + 0.1206 ( 56) -0.1717 ( 58) 0.2966 ( 59) 0.2138 ( 60) -0.1220 ( 63) + -0.2065 ( 66) 0.1205 ( 67) -0.1564 ( 68) -0.2633 ( 76) 0.2050 ( 77) + 0.2205 ( 78) -0.3503 ( 81) 0.1644 ( 90) -0.2059 ( 91) 0.1774 ( 92) + -0.1745 ( 93) + CRD 52= 0.1353 ( 1) -0.2170 ( 3) -0.3107 ( 4) 0.1592 ( 6) 0.2071 ( 7) + -0.1350 ( 9) -0.1811 ( 12) 0.2001 ( 13) -0.2244 ( 14) 0.3213 ( 15) + 0.1128 ( 22) 0.1489 ( 24) -0.1838 ( 25) 0.1788 ( 26) -0.1503 ( 27) + 0.1387 ( 29) 0.1564 ( 30) -0.1154 ( 33) -0.1470 ( 34) 0.1666 ( 35) + -0.1880 ( 39) -0.1532 ( 40) -0.1272 ( 52) 0.1430 ( 53) -0.1976 ( 71) + -0.1731 ( 80) -0.1908 ( 84) -0.1671 ( 89) + CRD 53= -0.4093 ( 10) 0.2068 ( 12) 0.2014 ( 13) 0.1827 ( 18) -0.2133 ( 21) + 0.2222 ( 36) -0.2257 ( 37) -0.1131 ( 48) -0.1136 ( 49) 0.2486 ( 50) + -0.3027 ( 51) 0.1489 ( 52) 0.1456 ( 53) -0.2588 ( 82) 0.2666 ( 83) + -0.2621 ( 87) 0.2633 ( 88) + CRD 54= 0.1719 ( 12) -0.1682 ( 13) 0.1653 ( 48) -0.1693 ( 49) 0.1224 ( 52) + -0.1191 ( 53) 0.1920 ( 62) 0.1947 ( 73) -0.4674 ( 80) 0.2254 ( 82) + 0.2316 ( 83) 0.4765 ( 84) -0.2975 ( 87) -0.2914 ( 88) + CRD 55= 0.1907 ( 54) -0.1578 ( 55) -0.1051 ( 56) -0.1235 ( 57) -0.1322 ( 59) + -0.1590 ( 60) 0.1922 ( 61) 0.1799 ( 62) -0.1824 ( 63) 0.1813 ( 64) + -0.1610 ( 65) -0.1331 ( 66) 0.2775 ( 69) 0.2985 ( 70) -0.1027 ( 73) + -0.1266 ( 78) 0.1957 ( 79) 0.2449 ( 85) 0.1368 ( 86) -0.3434 ( 90) + -0.3900 ( 91) 0.2156 ( 92) 0.1578 ( 93) + CRD 56= -0.1294 ( 56) -0.3384 ( 57) 0.2237 ( 59) 0.1371 ( 60) 0.3054 ( 65) + -0.1469 ( 66) -0.1725 ( 67) 0.1555 ( 68) 0.1364 ( 70) -0.1370 ( 73) + 0.1751 ( 74) -0.1704 ( 75) -0.2396 ( 76) -0.1172 ( 78) -0.1663 ( 85) + 0.2454 ( 86) -0.1512 ( 91) -0.3614 ( 92) 0.3914 ( 93) + CRD 57= 0.3355 ( 56) -0.2212 ( 57) -0.2313 ( 59) -0.1160 ( 62) -0.3193 ( 63) + 0.2364 ( 65) -0.2985 ( 69) 0.2665 ( 70) 0.1764 ( 73) 0.2459 ( 76) + 0.1034 ( 77) 0.2606 ( 85) -0.3105 ( 86) 0.2157 ( 90) -0.1999 ( 91) + -0.1787 ( 92) 0.1687 ( 93) + + THE DETERMINANT OF THE G MATRIX IS 10**( -39) + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 133 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% + + + ----------------------------- + STATIONARY POINT LOCATION RUN + ----------------------------- + + OBTAINING INITIAL HESSIAN, HESS=GUESS + DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS + 1 0.3468 2 0.4681 3 0.4743 4 0.4722 5 0.4787 + 6 0.3487 7 0.4790 8 0.3481 9 0.3483 10 0.3433 + 11 0.3897 12 0.3447 13 0.3444 14 0.4007 15 0.4715 + 16 0.3840 17 0.5428 18 0.5374 19 0.3459 20 0.4258 + 21 0.3892 22 0.2323 23 0.2685 24 0.2609 25 0.2673 + 26 0.2543 27 0.2689 28 0.2677 29 0.2326 30 0.2676 + 31 0.2322 32 0.2326 33 0.2326 34 0.2327 35 0.2683 + 36 0.2478 37 0.2598 38 0.2613 39 0.2543 40 0.2317 + 41 0.2521 42 0.2424 43 0.2612 44 0.2322 45 0.2583 + 46 0.2545 47 0.2183 48 0.2257 49 0.2258 50 0.2256 + 51 0.2031 52 0.2030 53 0.2031 54 0.2500 55 0.2500 + 56 0.2500 57 0.2500 58 0.2500 59 0.2500 60 0.2500 + 61 0.2500 62 0.2500 63 0.2500 64 0.2500 65 0.2500 + 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 + 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 + 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 + 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 + 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 + 91 0.2500 92 0.2500 93 0.2500 + TRANSFORMING HESSIAN TO SYMMETRY COORDINATES + + PARAMETERS CONTROLLING GEOMETRY SEARCH ARE + METHOD =QA UPHESS =BFGS + NNEG = 0 NFRZ = 0 + NSTEP = 500 IFOLOW = 1 + HESS =GUESS RESTAR = F + IHREP = 0 HSSEND = F + NPRT = 0 NPUN = 0 + OPTTOL = 1.000E-04 RMIN = 1.500E-03 + RMAX = 1.000E-01 RLIM = 7.000E-02 + DXMAX = 3.000E-01 PURIFY = F + MOVIE = F TRUPD = T + TRMAX = 5.000E-01 TRMIN = 5.000E-02 + ITBMAT = 5 STPT = F + STSTEP = 1.000E-02 PROJCT= T + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 165193 WORDS. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 47 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A 32=A 33=A 34=A + 35=A 36=A 37=A 38=A 39=A 40=A 41=A + 42=A 43=A 44=A 45=A 46=A 47=A 48=A + 49=A 50=A 51=A 52=A 53=A 54=A 55=A + 56=A 57=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 56.25% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 782.6612221314 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 2.00E-05 + SOSCF WILL OPTIMIZE 4042 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 189289 WORDS. + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + SCHWARZ INEQUALITY OVERHEAD: 8538 INTEGRALS, T= 0.01 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. 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END OF RHF CALCULATION ...... + STEP CPU TIME = 19.58 TOTAL CPU TIME = 19.7 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 19.7 SECONDS, CPU UTILIZATION IS 99.65% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -2434.0359965528 + TWO ELECTRON ENERGY = 1006.7135707593 + NUCLEAR REPULSION ENERGY = 782.6612221314 + ------------------ + TOTAL ENERGY = -644.6612036621 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1006.7135707593 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3078.5096022309 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 782.6612221314 + ------------------ + TOTAL POTENTIAL ENERGY = -1289.1348093402 + TOTAL KINETIC ENERGY = 644.4736056781 + VIRIAL RATIO (V/T) = 2.0002910871 + + --------------------------------------- + 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0.21120 0.41551 + 44 C 5 Y 0.42161 0.50597 + 45 C 5 Z 0.39204 0.49240 + 46 C 6 S 1.99769 1.98772 + 47 C 6 S 0.69061 0.54310 + 48 C 6 X 0.74559 0.69642 + 49 C 6 Y 0.69692 0.65481 + 50 C 6 Z 0.61784 0.57767 + 51 C 6 S 0.44611 0.37678 + 52 C 6 X 0.23432 0.38572 + 53 C 6 Y 0.22676 0.38773 + 54 C 6 Z 0.46613 0.50794 + 55 C 7 S 1.99778 1.98714 + 56 C 7 S 0.70624 0.54414 + 57 C 7 X 0.60655 0.56060 + 58 C 7 Y 0.77281 0.71140 + 59 C 7 Z 0.58223 0.53359 + 60 C 7 S 0.41039 0.35801 + 61 C 7 X -0.03969 0.29840 + 62 C 7 Y 0.22478 0.38311 + 63 C 7 Z 0.35492 0.44153 + 64 O 8 S 1.99808 1.99495 + 65 O 8 S 0.90870 0.88573 + 66 O 8 X 1.05679 1.02444 + 67 O 8 Y 0.94239 0.90691 + 68 O 8 Z 0.84721 0.81273 + 69 O 8 S 1.05355 0.74351 + 70 O 8 X 0.62702 0.71375 + 71 O 8 Y 0.51945 0.63538 + 72 O 8 Z 0.60723 0.65908 + 73 O 9 S 1.99807 1.99502 + 74 O 9 S 0.91552 0.89199 + 75 O 9 X 1.12074 1.08904 + 76 O 9 Y 0.81793 0.78146 + 77 O 9 Z 0.88930 0.85221 + 78 O 9 S 1.05780 0.74585 + 79 O 9 X 0.65846 0.73178 + 80 O 9 Y 0.61761 0.65906 + 81 O 9 Z 0.46502 0.60075 + 82 O 10 S 1.99796 1.99413 + 83 O 10 S 0.89291 0.87674 + 84 O 10 X 0.88544 0.84999 + 85 O 10 Y 0.94003 0.89169 + 86 O 10 Z 1.07939 1.05143 + 87 O 10 S 1.05945 0.70738 + 88 O 10 X 0.53408 0.60730 + 89 O 10 Y 0.58011 0.63706 + 90 O 10 Z 0.74996 0.77086 + 91 C 11 S 1.99760 1.98568 + 92 C 11 S 0.76172 0.56092 + 93 C 11 X 0.65519 0.60166 + 94 C 11 Y 0.76150 0.69524 + 95 C 11 Z 0.48731 0.43677 + 96 C 11 S 0.12247 0.34026 + 97 C 11 X 0.02933 0.31335 + 98 C 11 Y 0.17984 0.35186 + 99 C 11 Z 0.22471 0.34289 + 100 C 12 S 1.99763 1.98610 + 101 C 12 S 0.75590 0.56993 + 102 C 12 X 0.72692 0.67086 + 103 C 12 Y 0.44170 0.39752 + 104 C 12 Z 0.68728 0.63026 + 105 C 12 S 0.24073 0.35551 + 106 C 12 X 0.17948 0.34633 + 107 C 12 Y 0.24256 0.33358 + 108 C 12 Z -0.01983 0.32468 + 109 O 13 S 1.99803 1.99403 + 110 O 13 S 0.88370 0.87051 + 111 O 13 X 0.81895 0.78085 + 112 O 13 Y 1.11246 1.08703 + 113 O 13 Z 0.95420 0.92488 + 114 O 13 S 1.10645 0.67647 + 115 O 13 X 0.50170 0.54506 + 116 O 13 Y 0.71825 0.73732 + 117 O 13 Z 0.63562 0.68386 + 118 H 14 S 0.47306 0.45061 + 119 H 14 S 0.08199 0.21960 + 120 H 15 S 0.52389 0.50234 + 121 H 15 S 0.20406 0.34100 + 122 H 16 S 0.52849 0.50557 + 123 H 16 S 0.24007 0.35269 + 124 H 17 S 0.53227 0.51107 + 125 H 17 S 0.24915 0.35614 + 126 H 18 S 0.53343 0.51159 + 127 H 18 S 0.24222 0.35323 + 128 H 19 S 0.52090 0.49696 + 129 H 19 S 0.26185 0.35150 + 130 H 20 S 0.52582 0.50504 + 131 H 20 S 0.27183 0.35779 + 132 H 21 S 0.52380 0.49973 + 133 H 21 S 0.27486 0.35622 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.0137346 + 2 -0.0414391 5.0542694 + 3 0.4809436 -0.0580922 5.0293567 + 4 -0.0477336 0.4805112 0.5010449 4.9801774 + 5 0.0000046 -0.0002032 -0.0000001 0.0000037 5.3364655 + 6 0.4449628 -0.0409505 -0.0494571 -0.0301402 -0.0001797 + 7 -0.0193134 0.5104350 -0.0306931 -0.0475637 0.0023388 + 8 0.0087763 -0.0000132 0.0007726 -0.0000216 -0.0000002 + 9 -0.0001042 0.0002896 0.0000109 -0.0000266 -0.0947579 + 10 0.0017308 0.0002951 -0.0000422 -0.0000134 -0.0009092 + 11 -0.0367138 0.0042624 0.0073123 -0.0009032 -0.0001697 + 12 0.0000239 -0.0081502 0.0000425 -0.0001153 0.2706550 + 13 0.0029962 -0.0650565 -0.0001829 0.0038167 -0.1151235 + 14 -0.0000975 -0.0000023 0.0000005 0.0000005 -0.0000155 + 15 0.3676282 0.0004409 -0.0209796 0.0018089 -0.0000001 + 16 0.0000351 0.3746560 0.0022228 -0.0194579 -0.0001307 + 17 -0.0205808 0.0022593 0.3737631 -0.0232378 0.0000000 + 18 0.0023329 -0.0179226 -0.0216445 0.3685377 -0.0000001 + 19 0.0000002 -0.0000087 -0.0000000 -0.0000000 0.3715519 + 20 -0.0000001 0.0000042 0.0000000 -0.0000001 0.3799405 + 21 -0.0000002 0.0000582 0.0000000 0.0000003 0.3693465 + + 6 7 8 9 10 + + 6 5.5949380 + 7 0.4239145 4.6898809 + 8 -0.1329813 0.0008622 8.2469913 + 9 -0.0014721 0.0014917 0.0000016 8.2142973 + 10 -0.1440352 0.0069864 -0.1373990 -0.0007463 8.5668036 + 11 0.1461475 -0.0318236 0.5672891 0.0006910 0.1787418 + 12 -0.0075920 -0.0276524 -0.0000091 0.5031068 0.0002213 + 13 -0.0802527 0.1620475 -0.0000024 -0.0883221 -0.0118330 + 14 0.0125454 -0.0006129 0.0039779 -0.0000052 0.2578281 + 15 -0.0182770 0.0002384 0.0021741 -0.0000006 0.0001784 + 16 0.0024945 -0.0259465 0.0000002 -0.0001825 0.0000028 + 17 0.0020877 0.0003083 0.0000005 0.0000000 0.0000002 + 18 0.0001585 0.0016157 -0.0000000 -0.0000004 -0.0000000 + 19 0.0000501 -0.0001889 0.0000010 0.0016009 0.0014831 + 20 0.0000050 -0.0001059 0.0000000 0.0028997 0.0000183 + 21 -0.0000144 -0.0002052 0.0000000 0.0016704 0.0000210 + + 11 12 13 14 15 + + 11 4.4177916 + 12 0.0004627 4.5302039 + 13 -0.0061326 0.1005872 8.8185625 + 14 -0.0269729 0.0000278 0.0002661 0.3080974 + 15 -0.0001761 -0.0000042 -0.0000261 0.0000138 0.3949140 + 16 -0.0000484 0.0001969 -0.0014575 -0.0000001 0.0000055 + 17 -0.0000904 -0.0000001 0.0000003 -0.0000000 0.0000991 + 18 -0.0000021 -0.0000037 -0.0000473 0.0000000 -0.0000874 + 19 0.0000110 -0.0327834 0.0027238 0.0000047 -0.0000000 + 20 0.0000025 -0.0436437 0.0034970 0.0000011 0.0000000 + 21 0.0000064 -0.0331986 0.0033076 -0.0000002 0.0000000 + + 16 17 18 19 20 + + 16 0.4363580 + 17 -0.0000928 0.4469014 + 18 -0.0001104 0.0000016 0.4428181 + 19 0.0000008 -0.0000000 0.0000000 0.4766946 + 20 0.0000022 -0.0000000 0.0000000 -0.0219025 0.4993751 + 21 0.0000192 -0.0000000 -0.0000000 -0.0164866 -0.0224460 + + 21 + + 21 0.4965817 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.157187 -0.157187 6.054519 -0.054519 + 2 CARBON 6.195643 -0.195643 6.136333 -0.136333 + 3 CARBON 6.214378 -0.214378 6.134021 -0.134021 + 4 CARBON 6.166688 -0.166688 6.076994 -0.076994 + 5 CARBON 6.518816 -0.518816 6.337603 -0.337603 + 6 CARBON 6.121952 -0.121952 6.117883 -0.117883 + 7 CARBON 5.616014 0.383986 5.817913 0.182087 + 8 OXYGEN 8.560420 -0.560420 8.376489 -0.376489 + 9 OXYGEN 8.540442 -0.540442 8.347170 -0.347170 + 10 OXYGEN 8.719333 -0.719333 8.386574 -0.386574 + 11 CARBON 5.219685 0.780315 5.628644 0.371356 + 12 CARBON 5.252375 0.747625 5.614778 0.385222 + 13 OXYGEN 8.729368 -0.729368 8.300000 -0.300000 + 14 HYDROGEN 0.555057 0.444943 0.670213 0.329787 + 15 HYDROGEN 0.727950 0.272050 0.843346 0.156654 + 16 HYDROGEN 0.768567 0.231433 0.858253 0.141747 + 17 HYDROGEN 0.781420 0.218580 0.867207 0.132793 + 18 HYDROGEN 0.775646 0.224354 0.864821 0.135179 + 19 HYDROGEN 0.782752 0.217248 0.848456 0.151544 + 20 HYDROGEN 0.797647 0.202353 0.862830 0.137170 + 21 HYDROGEN 0.798660 0.201340 0.855952 0.144048 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.789 0.095 1 3 1.398 1.454 1 6 1.405 1.386 + 1 15 1.089 0.908 2 4 1.394 1.431 2 7 1.401 1.429 + 2 16 1.087 0.929 3 4 1.393 1.429 3 7 2.786 0.096 + 3 17 1.087 0.936 4 6 2.817 0.091 4 18 1.087 0.932 + 5 12 1.499 0.903 5 19 1.093 0.932 5 20 1.095 0.945 + 5 21 1.092 0.936 6 7 1.401 1.365 6 11 1.485 0.963 + 7 13 1.397 0.729 8 11 1.219 1.802 9 12 1.224 1.818 + 10 11 1.344 0.892 10 14 0.981 0.756 12 13 1.390 0.815 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.840 3.840 0.000 + 2 CARBON 3.828 3.828 -0.000 + 3 CARBON 3.841 3.841 0.000 + 4 CARBON 3.837 3.837 0.000 + 5 CARBON 3.670 3.670 0.000 + 6 CARBON 3.690 3.690 -0.000 + 7 CARBON 3.622 3.622 0.000 + 8 OXYGEN 1.857 1.857 0.000 + 9 OXYGEN 1.860 1.860 -0.000 + 10 OXYGEN 1.624 1.624 0.000 + 11 CARBON 3.686 3.686 0.000 + 12 CARBON 3.524 3.524 -0.000 + 13 OXYGEN 1.518 1.518 0.000 + 14 HYDROGEN 0.790 0.790 0.000 + 15 HYDROGEN 0.909 0.909 0.000 + 16 HYDROGEN 0.923 0.923 0.000 + 17 HYDROGEN 0.929 0.929 0.000 + 18 HYDROGEN 0.926 0.926 0.000 + 19 HYDROGEN 0.921 0.921 -0.000 + 20 HYDROGEN 0.924 0.924 -0.000 + 21 HYDROGEN 0.925 0.925 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.446878 1.592141 -2.306015 2.837660 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 19.7 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 99.60% + + BEGINNING ONE ELECTRON GRADIENT... + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 19.9 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 99.60% + + ---------------------- + GRADIENT OF THE ENERGY + ---------------------- + THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 169174 BLOCKS. + THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 399950 + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.61% + + NSERCH= 0 ENERGY= -644.6612037 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0075247 -0.0072710 0.0009212 + 2 CARBON 6.0 0.0002440 0.0041722 -0.0026682 + 3 CARBON 6.0 -0.0013521 0.0065166 -0.0027302 + 4 CARBON 6.0 0.0011375 0.0002336 0.0002133 + 5 CARBON 6.0 0.0079943 -0.0018206 -0.0100733 + 6 CARBON 6.0 -0.0072087 0.0010204 -0.0013673 + 7 CARBON 6.0 -0.0247922 -0.0073904 0.0188267 + 8 OXYGEN 8.0 0.0000956 -0.0053583 0.0021072 + 9 OXYGEN 8.0 -0.0042629 0.0108405 0.0386080 + 10 OXYGEN 8.0 0.0017701 0.0384234 -0.0157357 + 11 CARBON 6.0 -0.0131833 -0.0202186 0.0037370 + 12 CARBON 6.0 0.0311087 -0.0004177 -0.0090202 + 13 OXYGEN 8.0 -0.0112285 -0.0120782 -0.0426007 + 14 HYDROGEN 1.0 0.0130736 -0.0207511 0.0110703 + 15 HYDROGEN 1.0 0.0109437 -0.0082017 0.0051678 + 16 HYDROGEN 1.0 -0.0023193 0.0113556 -0.0043637 + 17 HYDROGEN 1.0 0.0113431 0.0013995 0.0019327 + 18 HYDROGEN 1.0 0.0060377 0.0090966 -0.0017347 + 19 HYDROGEN 1.0 -0.0033080 -0.0094479 0.0018999 + 20 HYDROGEN 1.0 -0.0070050 0.0012889 0.0080131 + 21 HYDROGEN 1.0 -0.0015637 0.0086082 -0.0022035 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9433677 -0.0048458 + 2 SYM.CRD. 1.1092306 -0.0338302 + 3 SYM.CRD. -0.1473448 -0.0047967 + 4 SYM.CRD. -0.7124582 0.0044137 + 5 SYM.CRD. 1.5269587 -0.0081369 + 6 SYM.CRD. -3.0264106 -0.0010009 + 7 SYM.CRD. 0.4583029 0.0162479 + 8 SYM.CRD. 1.3010211 0.0026735 + 9 SYM.CRD. 1.5152484 -0.0222212 + 10 SYM.CRD. 0.8180426 0.0046658 + 11 SYM.CRD. 0.0525148 -0.0208643 + 12 SYM.CRD. -0.4774861 -0.0127173 + 13 SYM.CRD. -2.8371749 -0.0165523 + 14 SYM.CRD. 0.1894614 0.0014775 + 15 SYM.CRD. 1.4581079 0.0104562 + 16 SYM.CRD. 1.6577277 0.0151441 + 17 SYM.CRD. 0.2436969 0.0042504 + 18 SYM.CRD. -0.1971017 -0.0012044 + 19 SYM.CRD. 0.8534930 0.0030124 + 20 SYM.CRD. -1.3882406 -0.0221416 + 21 SYM.CRD. -0.7731328 -0.0292404 + 22 SYM.CRD. 1.4417499 0.0108896 + 23 SYM.CRD. -2.4609509 -0.0079107 + 24 SYM.CRD. 0.4779771 0.0265647 + 25 SYM.CRD. -0.0194210 0.0055730 + 26 SYM.CRD. 0.5325260 0.0019515 + 27 SYM.CRD. 1.6259055 0.0246902 + 28 SYM.CRD. 0.7106795 0.0023452 + 29 SYM.CRD. -0.2928565 0.0164648 + 30 SYM.CRD. -0.0265478 -0.0008110 + 31 SYM.CRD. 0.4950533 0.0374862 + 32 SYM.CRD. -0.2533233 0.0010986 + 33 SYM.CRD. 0.3174343 0.0025068 + 34 SYM.CRD. 0.0072023 -0.0013302 + 35 SYM.CRD. -0.7603880 -0.0023366 + 36 SYM.CRD. 0.4250968 0.0242751 + 37 SYM.CRD. -0.1853518 -0.0154032 + 38 SYM.CRD. 0.2693323 -0.0052894 + 39 SYM.CRD. -0.9126615 0.0073680 + 40 SYM.CRD. -0.0273998 0.0170112 + 41 SYM.CRD. -0.3408745 -0.0055223 + 42 SYM.CRD. -0.0429802 -0.0004464 + 43 SYM.CRD. -0.0990371 0.0059678 + 44 SYM.CRD. 0.2671841 0.0003349 + 45 SYM.CRD. 0.2479125 0.0056601 + 46 SYM.CRD. 0.3263950 0.0017144 + 47 SYM.CRD. 0.1421613 -0.0071815 + 48 SYM.CRD. 2.0950631 -0.0053808 + 49 SYM.CRD. 1.3224431 -0.0068742 + 50 SYM.CRD. -0.4229644 0.0041670 + 51 SYM.CRD. -0.7638649 0.0027574 + 52 SYM.CRD. -0.2032703 -0.0067894 + 53 SYM.CRD. 0.6894408 -0.0045666 + 54 SYM.CRD. -0.3303814 -0.0005681 + 55 SYM.CRD. 0.2357950 -0.0055819 + 56 SYM.CRD. 0.3066330 -0.0019308 + 57 SYM.CRD. 0.0223483 0.0038033 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0426007 RMS GRADIENT = 0.0127257 + + NSERCH: 0 E= -644.6612036621 GRAD. MAX= 0.0426007 R.M.S.= 0.0127257 + + FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.341229 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.03571571 + TRIM/QA STEP HAS LENGTH = 0.300000 + RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01283553 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003217 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 1.06419 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0944616301 -0.1981015437 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628506 + CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 + CARBON 6.0 2.1125602743 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372213 -0.0668547388 + CARBON 6.0 0.7139738815 -0.2664174440 0.1446564689 + CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 + OXYGEN 8.0 0.7001532916 -2.5201320768 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290793 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704163 0.2312155839 + CARBON 6.0 0.0852875342 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793251 0.4530322112 + OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 + HYDROGEN 1.0 -1.5671299088 -2.5452699983 0.4606883919 + HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 + HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 + HYDROGEN 1.0 3.8549040232 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641703 + HYDROGEN 1.0 -3.8324665192 0.0414338372 -0.4590307606 + HYDROGEN 1.0 -4.3576646835 1.2176350702 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698143 -0.8439460245 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0223056 1.0701581 + 2 STRETCH 1 6 2.6322260 1.3929141 + 3 STRETCH 1 3 2.6088226 1.3805296 + 4 STRETCH 2 7 2.6074149 1.3797846 + 5 STRETCH 2 4 2.6153197 1.3839677 + 6 STRETCH 2 16 2.0227551 1.0703960 + 7 STRETCH 3 4 2.6186008 1.3857040 + 8 STRETCH 3 17 2.0248523 1.0715058 + 9 STRETCH 4 18 2.0256709 1.0719390 + 10 STRETCH 5 20 2.0402644 1.0796615 + 11 STRETCH 5 12 2.8228330 1.4937790 + 12 STRETCH 5 21 2.0442405 1.0817656 + 13 STRETCH 5 19 2.0421150 1.0806408 + 14 STRETCH 6 11 2.7913577 1.4771230 + 15 STRETCH 6 7 2.6287067 1.3910518 + 16 STRETCH 7 13 2.6592168 1.4071970 + 17 STRETCH 8 11 2.2945392 1.2142180 + 18 STRETCH 9 12 2.2491165 1.1901813 + 19 STRETCH 10 14 1.8024525 0.9538169 + 20 STRETCH 10 11 2.5709154 1.3604699 + 21 STRETCH 12 13 2.6019948 1.3769164 + 22 BEND 1 3 17 2.0938694 119.9698791 + 23 BEND 1 3 4 2.0865937 119.5530104 + 24 BEND 1 6 11 2.0250459 116.0265815 + 25 BEND 1 6 7 2.0654838 118.3435063 + 26 BEND 2 7 13 2.0386163 116.8041079 + 27 BEND 2 4 3 2.0952710 120.0501860 + 28 BEND 2 7 6 2.1086466 120.8165504 + 29 BEND 2 4 18 2.0910771 119.8098933 + 30 BEND 3 1 6 2.1150851 121.1854476 + 31 BEND 3 1 15 2.0913467 119.8253387 + 32 BEND 3 4 18 2.0968359 120.1398480 + 33 BEND 4 3 17 2.1027220 120.4770957 + 34 BEND 4 2 16 2.1057576 120.6510215 + 35 BEND 4 2 7 2.0950363 120.0367396 + 36 BEND 5 12 13 1.9464146 111.5213399 + 37 BEND 5 12 9 2.2124309 126.7629524 + 38 BEND 6 11 8 2.1542124 123.4272799 + 39 BEND 6 7 13 2.1349746 122.3250326 + 40 BEND 6 1 15 2.0767529 118.9891788 + 41 BEND 6 11 10 2.0415798 116.9739045 + 42 BEND 7 13 12 2.1515920 123.2771437 + 43 BEND 7 6 11 2.1926466 125.6293954 + 44 BEND 7 2 16 2.0823764 119.3113799 + 45 BEND 8 11 10 2.0873670 119.5973171 + 46 BEND 9 12 13 2.1243147 121.7142668 + 47 BEND 11 10 14 1.9367046 110.9649970 + 48 BEND 12 5 19 1.9133675 109.6278830 + 49 BEND 12 5 21 1.9217554 110.1084721 + 50 BEND 12 5 20 1.9064156 109.2295672 + 51 BEND 19 5 21 1.9173995 109.8588994 + 52 BEND 19 5 20 1.9036154 109.0691294 + 53 BEND 20 5 21 1.9010911 108.9244964 + 54 TORSION 1 6 7 13 3.1179332 178.6444120 + 55 TORSION 1 3 4 18 -3.1384930 -179.8224005 + 56 TORSION 1 6 7 2 0.0246256 1.4109410 + 57 TORSION 1 3 4 2 0.0048137 0.2758022 + 58 TORSION 1 6 11 10 -3.0857634 -176.8012168 + 59 TORSION 1 6 11 8 0.0480096 2.7507458 + 60 TORSION 2 7 6 11 -3.1122066 -178.3163028 + 61 TORSION 2 4 3 17 -3.1375516 -179.7684634 + 62 TORSION 2 7 13 12 -1.6922568 -96.9591699 + 63 TORSION 3 1 6 7 -0.0116427 -0.6670798 + 64 TORSION 3 4 2 16 -3.1394781 -179.8788424 + 65 TORSION 3 4 2 7 0.0080399 0.4606496 + 66 TORSION 3 1 6 11 3.1256439 179.0862042 + 67 TORSION 4 2 7 13 -3.1189644 -178.7034948 + 68 TORSION 4 3 1 15 3.1375195 179.7666245 + 69 TORSION 4 2 7 6 -0.0230839 -1.3226107 + 70 TORSION 4 3 1 6 -0.0028751 -0.1647307 + 71 TORSION 5 12 13 7 -3.1004432 -177.6423095 + 72 TORSION 6 11 10 14 3.1412669 179.9813372 + 73 TORSION 6 7 13 12 1.4957943 85.7026982 + 74 TORSION 6 7 2 16 3.1243546 179.0123324 + 75 TORSION 6 1 3 17 3.1394862 179.8793072 + 76 TORSION 7 6 11 10 0.0511667 2.9316344 + 77 TORSION 7 6 11 8 -3.0982457 -177.5164030 + 78 TORSION 7 2 4 18 -3.1318445 -179.4414733 + 79 TORSION 7 6 1 15 3.1311382 179.4010026 + 80 TORSION 7 13 12 9 0.0482852 2.7665364 + 81 TORSION 8 11 10 14 0.0071798 0.4113746 + 82 TORSION 9 12 5 19 -2.1129188 -121.0613276 + 83 TORSION 9 12 5 21 2.0588801 117.9651403 + 84 TORSION 9 12 5 20 -0.0280140 -1.6050820 + 85 TORSION 11 6 1 15 -0.0147605 -0.8457134 + 86 TORSION 11 6 7 13 -0.0188990 -1.0828318 + 87 TORSION 13 12 5 19 1.0362511 59.3728123 + 88 TORSION 13 12 5 21 -1.0751354 -61.6007198 + 89 TORSION 13 12 5 20 3.1211559 178.8290579 + 90 TORSION 13 7 2 16 0.0284741 1.6314483 + 91 TORSION 15 1 3 17 -0.0033046 -0.1893376 + 92 TORSION 16 2 4 18 0.0038229 0.2190346 + 93 TORSION 17 3 4 18 0.0023271 0.1333339 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7596617 * 1.3805296 * 2.3902166 * 5.9009333 + 2 CARB 2.7596617 * 0.0000000 2.3992125 * 1.3839677 * 4.5455858 + 3 CARB 1.3805296 * 2.3992125 * 0.0000000 1.3857040 * 6.4581497 + 4 CARB 2.3902166 * 1.3839677 * 1.3857040 * 0.0000000 5.8798868 + 5 CARB 5.9009333 4.5455858 6.4581497 5.8798868 0.0000000 + 6 CARB 1.3929141 * 2.4094323 * 2.4160972 * 2.7852992 * 4.5715600 + 7 CARB 2.3906122 * 1.3797846 * 2.7685501 * 2.3939236 * 3.7223589 + 8 OXYG 2.7680093 * 4.7826429 4.1485262 4.9824286 5.7085133 + 9 OXYG 4.5168101 3.4992130 4.9922469 4.5622912 2.4033384 * + 10 OXYG 3.6587453 4.2836175 4.8311640 5.0797649 3.6390926 + 11 CARB 2.4346909 * 3.8002411 3.7264648 4.2588159 4.5923350 + 12 CARB 4.5633645 3.3077158 5.0803077 4.5636940 1.4937790 * + 13 OXYG 3.7011593 2.3738431 * 4.1740983 3.6538005 2.3740990 * + 14 HYDR 4.3516687 5.2285633 5.6102040 5.9717917 4.1815742 + 15 HYDR 1.0701581 * 3.8298138 2.1261885 * 3.3606166 6.6617193 + 16 HYDR 3.8300002 1.0703960 * 3.3732411 2.1381220 * 4.3783537 + 17 HYDR 2.1288224 * 3.3728706 1.0715058 * 2.1387971 * 7.5226772 + 18 HYDR 3.3635360 2.1305902 * 2.1356250 * 1.0719390 * 6.6274423 + 19 HYDR 5.9823491 4.9867664 6.7075453 6.2830528 1.0806408 * + 20 HYDR 6.6191041 5.3325929 7.1898144 6.6295699 1.0796615 * + 21 HYDR 6.3461910 4.5807472 6.7271603 5.9616284 1.0817656 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3929141 * 2.3906122 * 2.7680093 * 4.5168101 3.6587453 + 2 CARB 2.4094323 * 1.3797846 * 4.7826429 3.4992130 4.2836175 + 3 CARB 2.4160972 * 2.7685501 * 4.1485262 4.9922469 4.8311640 + 4 CARB 2.7852992 * 2.3939236 * 4.9824286 4.5622912 5.0797649 + 5 CARB 4.5715600 3.7223589 5.7085133 2.4033384 * 3.6390926 + 6 CARB 0.0000000 1.3910518 * 2.3732408 * 3.4432203 2.4198763 * + 7 CARB 1.3910518 * 0.0000000 3.6516686 2.7800304 * 2.9063242 * + 8 OXYG 2.3732408 * 3.6516686 0.0000000 4.7798177 2.2264234 * + 9 OXYG 3.4432203 2.7800304 * 4.7798177 0.0000000 3.4277020 + 10 OXYG 2.4198763 * 2.9063242 * 2.2264234 * 3.4277020 0.0000000 + 11 CARB 1.4771230 * 2.5516409 * 1.2142180 * 3.7637728 1.3604699 * + 12 CARB 3.3093733 2.4499746 * 4.7297739 1.1901813 * 2.9979527 * + 13 OXYG 2.4512541 * 1.4071970 * 4.2172042 2.2439674 * 2.6734980 * + 14 HYDR 3.2398271 3.8536047 2.3073725 * 4.1206283 0.9538169 * + 15 HYDR 2.1284518 * 3.3588838 2.4171583 * 5.2582088 3.9410143 + 16 HYDR 3.3725020 2.1202873 * 5.7283070 3.6237164 4.9277891 + 17 HYDR 3.3834750 3.8400249 4.7729948 5.9714119 5.7609895 + 18 HYDR 3.8572265 3.3634624 6.0298399 5.3267252 6.1321948 + 19 HYDR 4.5966652 3.9703318 5.3778511 3.0898076 3.1750386 + 20 HYDR 5.3176870 4.5405430 6.2908290 2.5626976 * 4.2743255 + 21 HYDR 5.0729505 4.0135301 6.4719117 3.0814906 4.4319848 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4346909 * 4.5633645 3.7011593 4.3516687 1.0701581 * + 2 CARB 3.8002411 3.3077158 2.3738431 * 5.2285633 3.8298138 + 3 CARB 3.7264648 5.0803077 4.1740983 5.6102040 2.1261885 * + 4 CARB 4.2588159 4.5636940 3.6538005 5.9717917 3.3606166 + 5 CARB 4.5923350 1.4937790 * 2.3740990 * 4.1815742 6.6617193 + 6 CARB 1.4771230 * 3.3093733 2.4512541 * 3.2398271 2.1284518 * + 7 CARB 2.5516409 * 2.4499746 * 1.4071970 * 3.8536047 3.3588838 + 8 OXYG 1.2142180 * 4.7297739 4.2172042 2.3073725 * 2.4171583 * + 9 OXYG 3.7637728 1.1901813 * 2.2439674 * 4.1206283 5.2582088 + 10 OXYG 1.3604699 * 2.9979527 * 2.6734980 * 0.9538169 * 3.9410143 + 11 CARB 0.0000000 3.5836009 3.0041006 1.9207366 * 2.5894850 * + 12 CARB 3.5836009 0.0000000 1.3769164 * 3.7485709 5.3604663 + 13 OXYG 3.0041006 1.3769164 * 0.0000000 3.5790754 4.5722274 + 14 HYDR 1.9207366 * 3.7485709 3.5790754 0.0000000 4.4433476 + 15 HYDR 2.5894850 * 5.3604663 4.5722274 4.4433476 0.0000000 + 16 HYDR 4.6672331 3.3376789 2.5589752 * 5.8810705 4.9001357 + 17 HYDR 4.5634782 6.1297135 5.2455352 6.4793786 2.4480478 * + 18 HYDR 5.3304845 5.3601290 4.5036149 7.0336406 4.2491610 + 19 HYDR 4.3326343 2.1174603 * 2.6319002 * 3.5593075 6.6395307 + 20 HYDR 5.2506266 2.1117274 * 3.2916025 4.6930041 7.3376199 + 21 HYDR 5.3023971 2.1243101 * 2.6562483 * 5.0416491 7.1987780 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8300002 2.1288224 * 3.3635360 5.9823491 6.6191041 + 2 CARB 1.0703960 * 3.3728706 2.1305902 * 4.9867664 5.3325929 + 3 CARB 3.3732411 1.0715058 * 2.1356250 * 6.7075453 7.1898144 + 4 CARB 2.1381220 * 2.1387971 * 1.0719390 * 6.2830528 6.6295699 + 5 CARB 4.3783537 7.5226772 6.6274423 1.0806408 * 1.0796615 * + 6 CARB 3.3725020 3.3834750 3.8572265 4.5966652 5.3176870 + 7 CARB 2.1202873 * 3.8400249 3.3634624 3.9703318 4.5405430 + 8 OXYG 5.7283070 4.7729948 6.0298399 5.3778511 6.2908290 + 9 OXYG 3.6237164 5.9714119 5.3267252 3.0898076 2.5626976 * + 10 OXYG 4.9277891 5.7609895 6.1321948 3.1750386 4.2743255 + 11 CARB 4.6672331 4.5634782 5.3304845 4.3326343 5.2506266 + 12 CARB 3.3376789 6.1297135 5.3601290 2.1174603 * 2.1117274 * + 13 OXYG 2.5589752 * 5.2455352 4.5036149 2.6319002 * 3.2916025 + 14 HYDR 5.8810705 6.4793786 7.0336406 3.5593075 4.6930041 + 15 HYDR 4.9001357 2.4480478 * 4.2491610 6.6395307 7.3376199 + 16 HYDR 0.0000000 4.2641423 2.4625701 * 4.9608727 5.1445318 + 17 HYDR 4.2641423 0.0000000 2.4674024 * 7.7721589 8.2346883 + 18 HYDR 2.4625701 * 2.4674024 * 0.0000000 7.1151548 7.3531123 + 19 HYDR 4.9608727 7.7721589 7.1151548 0.0000000 1.7594922 * + 20 HYDR 5.1445318 8.2346883 7.3531123 1.7594922 * 0.0000000 + 21 HYDR 4.1836510 7.7882745 6.5873582 1.7698111 * 1.7588244 * + + 21 HYDR + + 1 CARB 6.3461910 + 2 CARB 4.5807472 + 3 CARB 6.7271603 + 4 CARB 5.9616284 + 5 CARB 1.0817656 * + 6 CARB 5.0729505 + 7 CARB 4.0135301 + 8 OXYG 6.4719117 + 9 OXYG 3.0814906 + 10 OXYG 4.4319848 + 11 CARB 5.3023971 + 12 CARB 2.1243101 * + 13 OXYG 2.6562483 * + 14 HYDR 5.0416491 + 15 HYDR 7.1987780 + 16 HYDR 4.1836510 + 17 HYDR 7.7882745 + 18 HYDR 6.5873582 + 19 HYDR 1.7698111 * + 20 HYDR 1.7588244 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.61% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.66% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 1.00E-04 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6476914785 -644.6476914785 0.035642683 0.015877075 0.000000000 0.000000000 25713714 599280 + 2 1 0 -644.6707304782 -0.0230389997 0.012371930 0.004254800 0.000000000 0.000000000 25180030 668282 + 3 2 0 -644.6732219633 -0.0024914851 0.004402180 0.001406588 0.000000000 0.000000000 24695882 693081 + 4 3 0 -644.6733330136 -0.0001110503 0.001862902 0.000897655 0.000000000 0.000000000 23791700 725204 + 5 4 0 -644.6733630116 -0.0000299980 0.000539663 0.000180542 0.000000000 0.000000000 22918200 755729 + 6 5 0 -644.6733660385 -0.0000030268 0.000250600 0.000084120 0.000000000 0.000000000 21954801 780466 + 7 6 0 -644.6733666177 -0.0000005792 0.000147884 0.000045133 0.000000000 0.000000000 20887011 812473 + 8 7 0 -644.6733667324 -0.0000001147 0.000065071 0.000020460 0.000000000 0.000000000 20137188 828204 + 9 8 0 -644.6733667551 -0.0000000227 0.000023762 0.000007669 0.000000000 0.000000000 18900886 859871 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 13.2 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6733667551 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 13.28 TOTAL CPU TIME = 36.4 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 99.75% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 36.6 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 36.7 SECONDS, CPU UTILIZATION IS 99.75% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.16 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.80% + + NSERCH= 1 ENERGY= -644.6733668 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0036792 -0.0005720 0.0001158 + 2 CARBON 6.0 -0.0005719 -0.0037114 -0.0001685 + 3 CARBON 6.0 -0.0010568 -0.0003542 -0.0003311 + 4 CARBON 6.0 -0.0005413 -0.0001951 0.0007504 + 5 CARBON 6.0 -0.0010398 -0.0008731 -0.0042407 + 6 CARBON 6.0 0.0050833 0.0038297 -0.0005463 + 7 CARBON 6.0 0.0136941 -0.0005463 0.0008638 + 8 OXYGEN 8.0 -0.0021061 0.0021110 -0.0005653 + 9 OXYGEN 8.0 -0.0062364 -0.0065426 -0.0269161 + 10 OXYGEN 8.0 -0.0095549 -0.0036944 -0.0023246 + 11 CARBON 6.0 0.0088501 -0.0003708 0.0007688 + 12 CARBON 6.0 0.0020640 0.0098082 0.0257180 + 13 OXYGEN 8.0 -0.0068408 -0.0024443 0.0016355 + 14 HYDROGEN 1.0 0.0016543 0.0009884 -0.0000024 + 15 HYDROGEN 1.0 0.0018871 0.0013917 -0.0000156 + 16 HYDROGEN 1.0 0.0013308 0.0005476 -0.0002022 + 17 HYDROGEN 1.0 -0.0000714 -0.0000096 0.0000041 + 18 HYDROGEN 1.0 0.0002978 -0.0004402 0.0003142 + 19 HYDROGEN 1.0 -0.0011699 -0.0010865 0.0032028 + 20 HYDROGEN 1.0 -0.0013102 -0.0003901 -0.0003312 + 21 HYDROGEN 1.0 -0.0006828 0.0025540 0.0022706 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9536610 0.0064814 + 2 SYM.CRD. 1.1751727 -0.0013924 + 3 SYM.CRD. -0.1364809 0.0089657 + 4 SYM.CRD. -0.7201128 -0.0008264 + 5 SYM.CRD. 1.5454160 0.0131213 + 6 SYM.CRD. -3.0330192 -0.0036949 + 7 SYM.CRD. 0.4400660 0.0007248 + 8 SYM.CRD. 1.2977755 0.0011896 + 9 SYM.CRD. 1.5599211 -0.0010080 + 10 SYM.CRD. 0.8134237 -0.0003901 + 11 SYM.CRD. 0.0877610 0.0036707 + 12 SYM.CRD. -0.4533699 -0.0011723 + 13 SYM.CRD. -2.8219524 0.0040680 + 14 SYM.CRD. 0.1857254 0.0004382 + 15 SYM.CRD. 1.4444177 0.0009210 + 16 SYM.CRD. 1.6401378 -0.0015736 + 17 SYM.CRD. 0.2330879 0.0047033 + 18 SYM.CRD. -0.1982589 0.0014636 + 19 SYM.CRD. 0.8488431 0.0032262 + 20 SYM.CRD. -1.3622683 0.0125178 + 21 SYM.CRD. -0.7311952 0.0068137 + 22 SYM.CRD. 1.4244945 -0.0037339 + 23 SYM.CRD. -2.4548765 0.0009732 + 24 SYM.CRD. 0.4329944 -0.0024241 + 25 SYM.CRD. -0.0286689 0.0009741 + 26 SYM.CRD. 0.5294741 -0.0009557 + 27 SYM.CRD. 1.5920823 -0.0090648 + 28 SYM.CRD. 0.7018581 -0.0012326 + 29 SYM.CRD. -0.3106613 -0.0097192 + 30 SYM.CRD. -0.0258925 0.0013697 + 31 SYM.CRD. 0.4374932 -0.0102167 + 32 SYM.CRD. -0.2532509 -0.0027766 + 33 SYM.CRD. 0.3070477 0.0027623 + 34 SYM.CRD. 0.0072422 0.0019893 + 35 SYM.CRD. -0.7628560 0.0022821 + 36 SYM.CRD. 0.3875168 -0.0007871 + 37 SYM.CRD. -0.1494962 -0.0051803 + 38 SYM.CRD. 0.2669605 0.0110354 + 39 SYM.CRD. -0.9163903 -0.0104249 + 40 SYM.CRD. -0.0531469 -0.0052929 + 41 SYM.CRD. -0.3250784 -0.0023392 + 42 SYM.CRD. -0.0355718 -0.0065035 + 43 SYM.CRD. -0.1099914 -0.0003636 + 44 SYM.CRD. 0.2619990 0.0021040 + 45 SYM.CRD. 0.2327485 0.0046597 + 46 SYM.CRD. 0.3124552 0.0071124 + 47 SYM.CRD. 0.1559544 0.0001526 + 48 SYM.CRD. 2.1075132 -0.0009895 + 49 SYM.CRD. 1.3349038 -0.0014581 + 50 SYM.CRD. -0.4249999 -0.0027445 + 51 SYM.CRD. -0.7705747 0.0000882 + 52 SYM.CRD. -0.1937007 -0.0007045 + 53 SYM.CRD. 0.7034655 -0.0075031 + 54 SYM.CRD. -0.3301434 0.0010571 + 55 SYM.CRD. 0.2463875 -0.0003034 + 56 SYM.CRD. 0.3104475 0.0001616 + 57 SYM.CRD. 0.0151364 0.0001473 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0269159 RMS GRADIENT = 0.0058285 + + NSERCH: 1 E= -644.6733667551 GRAD. MAX= 0.0269159 R.M.S.= 0.0058285 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0121630930 + PREDICTED ENERGY CHANGE WAS -0.0156856357 RATIO= 0.775 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.080400 + RADIUS OF STEP TAKEN= 0.08040 CURRENT TRUST RADIUS= 0.42426 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00102497 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000028 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0881275417 -0.1977610189 0.3096826321 + CARBON 6.0 0.7377058233 2.0340797554 -0.6004709496 + CARBON 6.0 2.7901301254 0.9584042823 0.0291843252 + CARBON 6.0 2.1106807698 2.0776326829 -0.4300843764 + CARBON 6.0 -3.6298455553 1.0010350034 -0.0933473319 + CARBON 6.0 0.7057439394 -0.2617934190 0.1428399951 + CARBON 6.0 0.0459171261 0.8777859943 -0.3047643911 + OXYGEN 8.0 0.6779682019 -2.5156016446 0.8898020569 + OXYGEN 8.0 -1.9305661407 1.3817963727 1.5919544811 + OXYGEN 8.0 -1.2637299916 -1.6370185255 0.2440736684 + CARBON 6.0 0.0689708370 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792747 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327767 -0.5297080535 + HYDROGEN 1.0 -1.6133285174 -2.4949406694 0.4693828553 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671509 + HYDROGEN 1.0 0.1971876974 2.8850936969 -0.9565334313 + HYDROGEN 1.0 3.8510866696 0.9859401659 0.1667450098 + HYDROGEN 1.0 2.6441932098 2.9790128382 -0.6534429258 + HYDROGEN 1.0 -3.7732372314 0.0135686812 -0.5053349548 + HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878022 + HYDROGEN 1.0 -3.7868328341 1.7361169481 -0.8696048592 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0196421 1.0687486 + 2 STRETCH 1 6 2.6340645 1.3938870 + 3 STRETCH 1 3 2.6104259 1.3813780 + 4 STRETCH 2 7 2.6068832 1.3795033 + 5 STRETCH 2 4 2.6157444 1.3841924 + 6 STRETCH 2 16 2.0204742 1.0691890 + 7 STRETCH 3 4 2.6220596 1.3875343 + 8 STRETCH 3 17 2.0223688 1.0701916 + 9 STRETCH 4 18 2.0238698 1.0709859 + 10 STRETCH 5 20 2.0364054 1.0776194 + 11 STRETCH 5 12 2.8136844 1.4889378 + 12 STRETCH 5 21 2.0419241 1.0805398 + 13 STRETCH 5 19 2.0400156 1.0795299 + 14 STRETCH 6 11 2.7880784 1.4753876 + 15 STRETCH 6 7 2.6282565 1.3908136 + 16 STRETCH 7 13 2.6265476 1.3899092 + 17 STRETCH 8 11 2.2986021 1.2163679 + 18 STRETCH 9 12 2.2907265 1.2122003 + 19 STRETCH 10 14 1.8017066 0.9534221 + 20 STRETCH 10 11 2.5561146 1.3526377 + 21 STRETCH 12 13 2.5859669 1.3684349 + 22 BEND 1 3 17 2.0935168 119.9496753 + 23 BEND 1 3 4 2.0868852 119.5697148 + 24 BEND 1 6 11 2.0292200 116.2657413 + 25 BEND 1 6 7 2.0616562 118.1241996 + 26 BEND 2 7 13 2.0436558 117.0928493 + 27 BEND 2 4 3 2.0956384 120.0712371 + 28 BEND 2 7 6 2.1151467 121.1889780 + 29 BEND 2 4 18 2.0885432 119.6647084 + 30 BEND 3 1 6 2.1154706 121.2075377 + 31 BEND 3 1 15 2.1018979 120.4298799 + 32 BEND 3 4 18 2.0990031 120.2640216 + 33 BEND 4 3 17 2.1027833 120.4806098 + 34 BEND 4 2 16 2.1145975 121.1575105 + 35 BEND 4 2 7 2.0913954 119.8281278 + 36 BEND 5 12 13 1.9276478 110.4460821 + 37 BEND 5 12 9 2.2214284 127.2784692 + 38 BEND 6 11 8 2.1558251 123.5196774 + 39 BEND 6 7 13 2.1233548 121.6592681 + 40 BEND 6 1 15 2.0658168 118.3625817 + 41 BEND 6 11 10 2.0313498 116.3877692 + 42 BEND 7 13 12 2.1543511 123.4352255 + 43 BEND 7 6 11 2.1923069 125.6099313 + 44 BEND 7 2 16 2.0771883 119.0141249 + 45 BEND 8 11 10 2.0960032 120.0921354 + 46 BEND 9 12 13 2.1340844 122.2740303 + 47 BEND 11 10 14 1.9590180 112.2434614 + 48 BEND 12 5 19 1.9113888 109.5145100 + 49 BEND 12 5 21 1.9236478 110.2169010 + 50 BEND 12 5 20 1.9025049 109.0055040 + 51 BEND 19 5 21 1.9058404 109.1966086 + 52 BEND 19 5 20 1.9127167 109.5905960 + 53 BEND 20 5 21 1.9076978 109.3030340 + 54 TORSION 1 6 7 13 3.1120305 178.3062154 + 55 TORSION 1 3 4 18 -3.1387712 -179.8383404 + 56 TORSION 1 6 7 2 0.0205756 1.1788939 + 57 TORSION 1 3 4 2 0.0039757 0.2277899 + 58 TORSION 1 6 11 10 -3.0932919 -177.2325687 + 59 TORSION 1 6 11 8 0.0441892 2.5318555 + 60 TORSION 2 7 6 11 -3.1186550 -178.6857684 + 61 TORSION 2 4 3 17 -3.1376238 -179.7726025 + 62 TORSION 2 7 13 12 -1.7061125 -97.7530461 + 63 TORSION 3 1 6 7 -0.0095107 -0.5449208 + 64 TORSION 3 4 2 16 -3.1378441 -179.7852212 + 65 TORSION 3 4 2 7 0.0068687 0.3935499 + 66 TORSION 3 1 6 11 3.1299405 179.3323813 + 67 TORSION 4 2 7 13 -3.1131279 -178.3690920 + 68 TORSION 4 3 1 15 3.1392216 179.8641493 + 69 TORSION 4 2 7 6 -0.0194701 -1.1155534 + 70 TORSION 4 3 1 6 -0.0025379 -0.1454123 + 71 TORSION 5 12 13 7 -3.0996708 -177.5980548 + 72 TORSION 6 11 10 14 -3.1402061 -179.9205554 + 73 TORSION 6 7 13 12 1.4836561 85.0072341 + 74 TORSION 6 7 2 16 3.1251758 179.0593844 + 75 TORSION 6 1 3 17 3.1390615 179.8549780 + 76 TORSION 7 6 11 10 0.0459777 2.6343307 + 77 TORSION 7 6 11 8 -3.0997265 -177.6012451 + 78 TORSION 7 2 4 18 -3.1335767 -179.5407173 + 79 TORSION 7 6 1 15 3.1319185 179.4457100 + 80 TORSION 7 13 12 9 0.0489737 2.8059836 + 81 TORSION 8 11 10 14 0.0053483 0.3064372 + 82 TORSION 9 12 5 19 -2.1199466 -121.4639942 + 83 TORSION 9 12 5 21 2.0662240 118.3859167 + 84 TORSION 9 12 5 20 -0.0275016 -1.5757281 + 85 TORSION 11 6 1 15 -0.0118157 -0.6769879 + 86 TORSION 11 6 7 13 -0.0272000 -1.5584468 + 87 TORSION 13 12 5 19 1.0291392 58.9653333 + 88 TORSION 13 12 5 21 -1.0678754 -61.1847558 + 89 TORSION 13 12 5 20 3.1215842 178.8535995 + 90 TORSION 13 7 2 16 0.0315180 1.8058457 + 91 TORSION 15 1 3 17 -0.0023642 -0.1354603 + 92 TORSION 16 2 4 18 0.0048958 0.2805115 + 93 TORSION 17 3 4 18 0.0028146 0.1612671 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628123 * 1.3813780 * 2.3927349 * 5.8561729 + 2 CARB 2.7628123 * 0.0000000 2.4012474 * 1.3841924 * 4.5166205 + 3 CARB 1.3813780 * 2.4012474 * 0.0000000 1.3875343 * 6.4212864 + 4 CARB 2.3927349 * 1.3841924 * 1.3875343 * 0.0000000 5.8503074 + 5 CARB 5.8561729 4.5166205 6.4212864 5.8503074 0.0000000 + 6 CARB 1.3938870 * 2.4134138 * 2.4179466 * 2.7883695 * 4.5219306 + 7 CARB 2.3885079 * 1.3795033 * 2.7656330 * 2.3913565 * 3.6838999 + 8 OXYG 2.7744320 * 4.7879101 4.1557921 4.9892451 5.6471741 + 9 OXYG 4.5043447 3.5145239 4.9906397 4.5721446 2.4233803 * + 10 OXYG 3.6483853 4.2656727 4.8183170 5.0635729 3.5597306 + 11 CARB 2.4371823 * 3.8011421 3.7288301 4.2605299 4.5296132 + 12 CARB 4.5346743 3.2978464 5.0599655 4.5514455 1.4889378 * + 13 OXYG 3.6786099 2.3624902 * 4.1541873 3.6385619 2.3479911 * + 14 HYDR 4.3592792 5.2138254 5.6133603 5.9653762 4.0749052 + 15 HYDR 1.0687486 * 3.8314884 2.1321159 * 3.3657694 6.6059121 + 16 HYDR 3.8318337 1.0691890 * 3.3774431 2.1425680 * 4.3521203 + 17 HYDR 2.1282868 * 3.3734785 1.0701916 * 2.1393949 * 7.4854674 + 18 HYDR 3.3658152 2.1284733 * 2.1377878 * 1.0709859 * 6.6022470 + 19 HYDR 5.9215294 4.9436953 6.6525346 6.2359052 1.0795299 * + 20 HYDR 6.5804192 5.3108754 7.1621654 6.6097323 1.0776194 * + 21 HYDR 6.2964881 4.5423193 6.6834947 5.9237216 1.0805398 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3938870 * 2.3885079 * 2.7744320 * 4.5043447 3.6483853 + 2 CARB 2.4134138 * 1.3795033 * 4.7879101 3.5145239 4.2656727 + 3 CARB 2.4179466 * 2.7656330 * 4.1557921 4.9906397 4.8183170 + 4 CARB 2.7883695 * 2.3913565 * 4.9892451 4.5721446 5.0635729 + 5 CARB 4.5219306 3.6838999 5.6471741 2.4233803 * 3.5597306 + 6 CARB 0.0000000 1.3908136 * 2.3745263 * 3.4280389 2.4042296 * + 7 CARB 1.3908136 * 0.0000000 3.6526096 2.7853285 * 2.8880167 * + 8 OXYG 2.3745263 * 3.6526096 0.0000000 4.7420650 2.2268959 * + 9 OXYG 3.4280389 2.7853285 * 4.7420650 0.0000000 3.3726394 + 10 OXYG 2.4042296 * 2.8880167 * 2.2268959 * 3.3726394 0.0000000 + 11 CARB 1.4753876 * 2.5496528 * 1.2163679 * 3.7282432 1.3526377 * + 12 CARB 3.2756011 2.4290827 * 4.6853822 1.2122003 * 2.9320450 * + 13 OXYG 2.4280557 * 1.3899092 * 4.1949822 2.2613178 * 2.6393828 * + 14 HYDR 3.2359966 3.8376666 2.3296394 * 4.0484438 0.9534221 * + 15 HYDR 2.1214433 * 3.3519095 2.4149366 * 5.2321520 3.9255351 + 16 HYDR 3.3719653 2.1158851 * 5.7277932 3.6444519 4.9015545 + 17 HYDR 3.3838723 3.8357964 4.7804066 5.9678667 5.7486730 + 18 HYDR 3.8593364 3.3597276 6.0364256 5.3405368 6.1143393 + 19 HYDR 4.5340079 3.9208469 5.3062548 3.1090363 3.0957516 + 20 HYDR 5.2712350 4.5067065 6.2247357 2.5748087 * 4.1854324 + 21 HYDR 5.0199538 3.9680914 6.4114797 3.1033117 4.3571058 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4371823 * 4.5346743 3.6786099 4.3592792 1.0687486 * + 2 CARB 3.8011421 3.2978464 2.3624902 * 5.2138254 3.8314884 + 3 CARB 3.7288301 5.0599655 4.1541873 5.6133603 2.1321159 * + 4 CARB 4.2605299 4.5514455 3.6385619 5.9653762 3.3657694 + 5 CARB 4.5296132 1.4889378 * 2.3479911 * 4.0749052 6.6059121 + 6 CARB 1.4753876 * 3.2756011 2.4280557 * 3.2359966 2.1214433 * + 7 CARB 2.5496528 * 2.4290827 * 1.3899092 * 3.8376666 3.3519095 + 8 OXYG 1.2163679 * 4.6853822 4.1949822 2.3296394 * 2.4149366 * + 9 OXYG 3.7282432 1.2122003 * 2.2613178 * 4.0484438 5.2321520 + 10 OXYG 1.3526377 * 2.9320450 * 2.6393828 * 0.9534221 * 3.9255351 + 11 CARB 0.0000000 3.5367260 2.9796170 * 1.9274353 * 2.5830331 * + 12 CARB 3.5367260 0.0000000 1.3684349 * 3.6670016 5.3212132 + 13 OXYG 2.9796170 * 1.3684349 * 0.0000000 3.5368376 4.5423530 + 14 HYDR 1.9274353 * 3.6670016 3.5368376 0.0000000 4.4503887 + 15 HYDR 2.5830331 * 5.3212132 4.5423530 4.4503887 0.0000000 + 16 HYDR 4.6617337 3.3319214 2.5493229 * 5.8528605 4.9004244 + 17 HYDR 4.5654523 6.1087712 5.2243347 6.4859814 2.4569708 * + 18 HYDR 5.3313122 5.3518710 4.4896745 7.0250549 4.2561972 + 19 HYDR 4.2606328 2.1109663 * 2.5984208 * 3.4507825 6.5669383 + 20 HYDR 5.1843782 2.1031510 * 3.2660710 4.5696916 7.2865714 + 21 HYDR 5.2404586 2.1204865 * 2.6260792 * 4.9415441 7.1397729 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8318337 2.1282868 * 3.3658152 5.9215294 6.5804192 + 2 CARB 1.0691890 * 3.3734785 2.1284733 * 4.9436953 5.3108754 + 3 CARB 3.3774431 1.0701916 * 2.1377878 * 6.6525346 7.1621654 + 4 CARB 2.1425680 * 2.1393949 * 1.0709859 * 6.2359052 6.6097323 + 5 CARB 4.3521203 7.4854674 6.6022470 1.0795299 * 1.0776194 * + 6 CARB 3.3719653 3.3838723 3.8593364 4.5340079 5.2712350 + 7 CARB 2.1158851 * 3.8357964 3.3597276 3.9208469 4.5067065 + 8 OXYG 5.7277932 4.7804066 6.0364256 5.3062548 6.2247357 + 9 OXYG 3.6444519 5.9678667 5.3405368 3.1090363 2.5748087 * + 10 OXYG 4.9015545 5.7486730 6.1143393 3.0957516 4.1854324 + 11 CARB 4.6617337 4.5654523 5.3313122 4.2606328 5.1843782 + 12 CARB 3.3319214 6.1087712 5.3518710 2.1109663 * 2.1031510 * + 13 OXYG 2.5493229 * 5.2243347 4.4896745 2.5984208 * 3.2660710 + 14 HYDR 5.8528605 6.4859814 7.0250549 3.4507825 4.5696916 + 15 HYDR 4.9004244 2.4569708 * 4.2561972 6.5669383 7.2865714 + 16 HYDR 0.0000000 4.2684325 2.4674928 * 4.9207225 5.1250795 + 17 HYDR 4.2684325 0.0000000 2.4701495 * 7.7154075 8.2078584 + 18 HYDR 2.4674928 * 2.4701495 * 0.0000000 7.0710118 7.3391939 + 19 HYDR 4.9207225 7.7154075 7.0710118 0.0000000 1.7626018 * + 20 HYDR 5.1250795 8.2078584 7.3391939 1.7626018 * 0.0000000 + 21 HYDR 4.1473032 7.7443270 6.5535954 1.7606959 * 1.7602997 * + + 21 HYDR + + 1 CARB 6.2964881 + 2 CARB 4.5423193 + 3 CARB 6.6834947 + 4 CARB 5.9237216 + 5 CARB 1.0805398 * + 6 CARB 5.0199538 + 7 CARB 3.9680914 + 8 OXYG 6.4114797 + 9 OXYG 3.1033117 + 10 OXYG 4.3571058 + 11 CARB 5.2404586 + 12 CARB 2.1204865 * + 13 OXYG 2.6260792 * + 14 HYDR 4.9415441 + 15 HYDR 7.1397729 + 16 HYDR 4.1473032 + 17 HYDR 7.7443270 + 18 HYDR 6.5535954 + 19 HYDR 1.7606959 * + 20 HYDR 1.7602997 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.77% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.77% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6729785838 -644.6729785838 0.011343200 0.004229045 0.000000000 0.000000000 25909257 594447 + 2 1 0 -644.6743802502 -0.0014016664 0.004947074 0.002296421 0.000000000 0.000000000 24624147 698203 + 3 2 0 -644.6745140558 -0.0001338056 0.001719447 0.001217558 0.000000000 0.000000000 23909511 724696 + 4 3 0 -644.6745508887 -0.0000368329 0.000508334 0.000243536 0.000000000 0.000000000 23089184 749792 + 5 4 0 -644.6745529504 -0.0000020617 0.000273433 0.000130319 0.000000000 0.000000000 21823739 784683 + 6 5 0 -644.6745534685 -0.0000005181 0.000137605 0.000031838 0.000000000 0.000000000 20705440 816463 + 7 6 0 -644.6745535474 -0.0000000789 0.000049223 0.000016572 0.000000000 0.000000000 20035547 834178 + 8 7 0 -644.6745535629 -0.0000000155 0.000023289 0.000005755 0.000000000 0.000000000 18805608 861840 + 9 8 0 -644.6745535659 -0.0000000030 0.000010706 0.000003019 0.000000000 0.000000000 17600753 888239 + 10 9 0 -644.6745535663 -0.0000000004 0.000002504 0.000001362 0.000000000 0.000000000 16189828 921421 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 13.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6745535663 AFTER 10 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 13.61 TOTAL CPU TIME = 53.4 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 53.5 SECONDS, CPU UTILIZATION IS 99.81% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 53.6 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 53.7 SECONDS, CPU UTILIZATION IS 99.83% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.16 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% + + NSERCH= 2 ENERGY= -644.6745536 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0013246 -0.0008054 0.0002931 + 2 CARBON 6.0 -0.0019710 -0.0013667 -0.0007335 + 3 CARBON 6.0 0.0007884 -0.0003818 -0.0000240 + 4 CARBON 6.0 -0.0001767 0.0008637 0.0003253 + 5 CARBON 6.0 0.0009428 -0.0012748 -0.0067018 + 6 CARBON 6.0 0.0003814 0.0009759 -0.0002247 + 7 CARBON 6.0 0.0039546 0.0020532 -0.0006011 + 8 OXYGEN 8.0 -0.0000213 -0.0002190 0.0008220 + 9 OXYGEN 8.0 0.0037473 0.0023898 0.0106506 + 10 OXYGEN 8.0 -0.0028028 -0.0022156 -0.0010472 + 11 CARBON 6.0 0.0027889 0.0015479 -0.0013745 + 12 CARBON 6.0 -0.0051617 0.0015285 -0.0068165 + 13 OXYGEN 8.0 0.0002079 -0.0050724 0.0020096 + 14 HYDROGEN 1.0 0.0000240 0.0013919 -0.0005547 + 15 HYDROGEN 1.0 -0.0001575 0.0015265 -0.0003579 + 16 HYDROGEN 1.0 0.0009902 -0.0006868 0.0001534 + 17 HYDROGEN 1.0 -0.0010605 -0.0001330 -0.0000600 + 18 HYDROGEN 1.0 -0.0005066 -0.0008581 0.0002995 + 19 HYDROGEN 1.0 -0.0008387 0.0000230 0.0022537 + 20 HYDROGEN 1.0 0.0009409 -0.0002606 -0.0003522 + 21 HYDROGEN 1.0 -0.0007447 0.0009739 0.0020409 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0034339 -0.0016853 + 2 SYM.CRD. 0.9935360 -0.0000245 + 3 SYM.CRD. -0.0026018 -0.0002715 + 4 SYM.CRD. -0.4660563 0.0049562 + 5 SYM.CRD. 1.7033966 0.0009652 + 6 SYM.CRD. -2.4513162 0.0034668 + 7 SYM.CRD. 1.2133139 0.0021272 + 8 SYM.CRD. 1.1805980 0.0014514 + 9 SYM.CRD. 1.5426965 0.0010010 + 10 SYM.CRD. 0.8430383 0.0011485 + 11 SYM.CRD. 0.0689290 0.0014335 + 12 SYM.CRD. 0.2465587 -0.0005549 + 13 SYM.CRD. -2.4971804 0.0009240 + 14 SYM.CRD. 0.2468969 -0.0002121 + 15 SYM.CRD. 1.4732811 -0.0008205 + 16 SYM.CRD. 1.6744322 -0.0023289 + 17 SYM.CRD. 0.3539201 -0.0026679 + 18 SYM.CRD. -0.1287101 -0.0042374 + 19 SYM.CRD. 0.9293511 -0.0025363 + 20 SYM.CRD. -1.3216309 -0.0052978 + 21 SYM.CRD. -0.7469439 -0.0009708 + 22 SYM.CRD. 0.4425017 0.0014846 + 23 SYM.CRD. -2.0014873 -0.0011088 + 24 SYM.CRD. 0.5651932 0.0000867 + 25 SYM.CRD. 0.0217419 0.0024416 + 26 SYM.CRD. 0.5561853 -0.0004024 + 27 SYM.CRD. 2.2063305 0.0019502 + 28 SYM.CRD. 0.8051006 0.0001022 + 29 SYM.CRD. -0.1346321 -0.0025054 + 30 SYM.CRD. -1.8359729 0.0002073 + 31 SYM.CRD. 0.2659736 0.0031784 + 32 SYM.CRD. -0.1192919 0.0020342 + 33 SYM.CRD. 0.3407101 -0.0016280 + 34 SYM.CRD. 0.1069283 0.0020351 + 35 SYM.CRD. -0.7182675 -0.0031363 + 36 SYM.CRD. 0.4097287 -0.0015046 + 37 SYM.CRD. -0.1073366 0.0039168 + 38 SYM.CRD. 0.2854741 -0.0008026 + 39 SYM.CRD. -1.2065077 0.0051226 + 40 SYM.CRD. -0.1817441 -0.0005782 + 41 SYM.CRD. -0.3994581 0.0005953 + 42 SYM.CRD. 0.3452386 0.0023033 + 43 SYM.CRD. -0.1022431 -0.0010410 + 44 SYM.CRD. 0.2497305 -0.0029393 + 45 SYM.CRD. 0.2370729 -0.0012917 + 46 SYM.CRD. 0.2981484 0.0008025 + 47 SYM.CRD. 0.1679913 0.0000627 + 48 SYM.CRD. 2.1352982 0.0019421 + 49 SYM.CRD. 1.3652039 -0.0002939 + 50 SYM.CRD. -0.5321236 -0.0009676 + 51 SYM.CRD. -1.0795106 -0.0002450 + 52 SYM.CRD. -0.2113396 0.0008753 + 53 SYM.CRD. 0.8082687 -0.0015636 + 54 SYM.CRD. -0.3763664 0.0014147 + 55 SYM.CRD. 0.3306513 0.0001136 + 56 SYM.CRD. -0.0038608 0.0002622 + 57 SYM.CRD. 0.2964921 -0.0000067 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0106506 RMS GRADIENT = 0.0024079 + + NSERCH: 2 E= -644.6745535663 GRAD. MAX= 0.0106506 R.M.S.= 0.0024079 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0011868111 + PREDICTED ENERGY CHANGE WAS -0.0013373592 RATIO= 0.887 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.040832 + RADIUS OF STEP TAKEN= 0.04083 CURRENT TRUST RADIUS= 0.11370 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034493 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0850226040 -0.1990815428 0.3065061717 + CARBON 6.0 0.7379283964 2.0396144668 -0.5980792229 + CARBON 6.0 2.7895723885 0.9569902623 0.0271826757 + CARBON 6.0 2.1118979105 2.0793698317 -0.4286657089 + CARBON 6.0 -3.6261553485 1.0082862222 -0.0935621569 + CARBON 6.0 0.7002613863 -0.2611635364 0.1415642641 + CARBON 6.0 0.0411866261 0.8822673472 -0.3059947299 + OXYGEN 8.0 0.6795214569 -2.5147664865 0.8904338961 + OXYGEN 8.0 -1.9280926991 1.3593014632 1.5853738992 + OXYGEN 8.0 -1.2633568237 -1.6360581928 0.2601033681 + CARBON 6.0 0.0662457957 -1.5546871007 0.4640728036 + CARBON 6.0 -2.2450415081 1.1123258296 0.4479658813 + OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508721 + HYDROGEN 1.0 -1.6116040858 -2.4956454052 0.4899246514 + HYDROGEN 1.0 2.5905469482 -1.0748424511 0.6582767755 + HYDROGEN 1.0 0.1963118181 2.8922094958 -0.9529553260 + HYDROGEN 1.0 3.8520783120 0.9824695506 0.1637035990 + HYDROGEN 1.0 2.6475873787 2.9813639124 -0.6509396101 + HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072494 + HYDROGEN 1.0 -4.3348559093 1.1636191375 0.7046178828 + HYDROGEN 1.0 -3.7804620775 1.7521926574 -0.8630746965 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0232026 1.0706328 + 2 STRETCH 1 6 2.6379273 1.3959311 + 3 STRETCH 1 3 2.6122781 1.3823581 + 4 STRETCH 2 7 2.6118001 1.3821052 + 5 STRETCH 2 4 2.6171672 1.3849454 + 6 STRETCH 2 16 2.0231578 1.0706091 + 7 STRETCH 3 4 2.6230978 1.3880837 + 8 STRETCH 3 17 2.0249241 1.0715437 + 9 STRETCH 4 18 2.0264721 1.0723629 + 10 STRETCH 5 20 2.0383445 1.0786455 + 11 STRETCH 5 12 2.8102661 1.4871289 + 12 STRETCH 5 21 2.0434893 1.0813681 + 13 STRETCH 5 19 2.0418437 1.0804972 + 14 STRETCH 6 11 2.7896291 1.4762082 + 15 STRETCH 6 7 2.6335234 1.3936007 + 16 STRETCH 7 13 2.6194023 1.3861281 + 17 STRETCH 8 11 2.2986738 1.2164059 + 18 STRETCH 9 12 2.2795693 1.2062962 + 19 STRETCH 10 14 1.8056370 0.9555020 + 20 STRETCH 10 11 2.5466243 1.3476156 + 21 STRETCH 12 13 2.5783167 1.3643865 + 22 BEND 1 3 17 2.0938356 119.9679404 + 23 BEND 1 3 4 2.0871952 119.5874748 + 24 BEND 1 6 11 2.0255133 116.0533662 + 25 BEND 1 6 7 2.0607697 118.0734037 + 26 BEND 2 7 13 2.0420867 117.0029500 + 27 BEND 2 4 3 2.0958976 120.0860845 + 28 BEND 2 7 6 2.1135757 121.0989689 + 29 BEND 2 4 18 2.0879088 119.6283648 + 30 BEND 3 1 6 2.1163740 121.2592955 + 31 BEND 3 1 15 2.1057724 120.6518704 + 32 BEND 3 4 18 2.0993787 120.2855391 + 33 BEND 4 3 17 2.1021544 120.4445724 + 34 BEND 4 2 16 2.1171483 121.3036641 + 35 BEND 4 2 7 2.0924414 119.8880617 + 36 BEND 5 12 13 1.9305001 110.6095077 + 37 BEND 5 12 9 2.2164071 126.9907713 + 38 BEND 6 11 8 2.1551266 123.4796571 + 39 BEND 6 7 13 2.1264113 121.8343945 + 40 BEND 6 1 15 2.0610382 118.0887893 + 41 BEND 6 11 10 2.0303976 116.3332125 + 42 BEND 7 13 12 2.1484148 123.0951007 + 43 BEND 7 6 11 2.1969023 125.8732301 + 44 BEND 7 2 16 2.0735954 118.8082674 + 45 BEND 8 11 10 2.0976603 120.1870847 + 46 BEND 9 12 13 2.1362526 122.3982590 + 47 BEND 11 10 14 1.9579013 112.1794806 + 48 BEND 12 5 19 1.9079985 109.3202634 + 49 BEND 12 5 21 1.9214627 110.0917033 + 50 BEND 12 5 20 1.9077937 109.3085289 + 51 BEND 19 5 21 1.8981874 108.7581266 + 52 BEND 19 5 20 1.9172903 109.8526403 + 53 BEND 20 5 21 1.9110833 109.4970050 + 54 TORSION 1 6 7 13 3.1060191 177.9617846 + 55 TORSION 1 3 4 18 -3.1391084 -179.8576653 + 56 TORSION 1 6 7 2 0.0166050 0.9513977 + 57 TORSION 1 3 4 2 0.0031694 0.1815945 + 58 TORSION 1 6 11 10 -3.1004908 -177.6450385 + 59 TORSION 1 6 11 8 0.0397435 2.2771365 + 60 TORSION 2 7 6 11 -3.1249785 -179.0480763 + 61 TORSION 2 4 3 17 -3.1377171 -179.7779491 + 62 TORSION 2 7 13 12 -1.7202161 -98.5611196 + 63 TORSION 3 1 6 7 -0.0075647 -0.4334250 + 64 TORSION 3 4 2 16 -3.1363981 -179.7023741 + 65 TORSION 3 4 2 7 0.0057227 0.3278848 + 66 TORSION 3 1 6 11 3.1340197 179.5661006 + 67 TORSION 4 2 7 13 -3.1077119 -178.0587731 + 68 TORSION 4 3 1 15 3.1408117 179.9552522 + 69 TORSION 4 2 7 6 -0.0158708 -0.9093314 + 70 TORSION 4 3 1 6 -0.0021515 -0.1232713 + 71 TORSION 5 12 13 7 -3.0985935 -177.5363283 + 72 TORSION 6 11 10 14 -3.1386341 -179.8304847 + 73 TORSION 6 7 13 12 1.4715209 84.3119384 + 74 TORSION 6 7 2 16 3.1262368 179.1201743 + 75 TORSION 6 1 3 17 3.1387385 179.8364677 + 76 TORSION 7 6 11 10 0.0410928 2.3544449 + 77 TORSION 7 6 11 8 -3.1018581 -177.7233801 + 78 TORSION 7 2 4 18 -3.1351893 -179.6331142 + 79 TORSION 7 6 1 15 3.1326915 179.4900043 + 80 TORSION 7 13 12 9 0.0501808 2.8751468 + 81 TORSION 8 11 10 14 0.0042693 0.2446117 + 82 TORSION 9 12 5 19 -2.1262860 -121.8272152 + 83 TORSION 9 12 5 21 2.0727664 118.7607653 + 84 TORSION 9 12 5 20 -0.0270909 -1.5521931 + 85 TORSION 11 6 1 15 -0.0089094 -0.5104702 + 86 TORSION 11 6 7 13 -0.0355644 -2.0376894 + 87 TORSION 13 12 5 19 1.0228983 58.6077577 + 88 TORSION 13 12 5 21 -1.0612346 -60.8042618 + 89 TORSION 13 12 5 20 3.1220935 178.8827798 + 90 TORSION 13 7 2 16 0.0343958 1.9707326 + 91 TORSION 15 1 3 17 -0.0014837 -0.0850088 + 92 TORSION 16 2 4 18 0.0058752 0.3366269 + 93 TORSION 17 3 4 18 0.0031903 0.1827912 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7649046 * 1.3823581 * 2.3942725 * 5.8510978 + 2 CARB 2.7649046 * 0.0000000 2.4025550 * 1.3849454 * 4.5125827 + 3 CARB 1.3823581 * 2.4025550 * 0.0000000 1.3880837 * 6.4170689 + 4 CARB 2.3942725 * 1.3849454 * 1.3880837 * 0.0000000 5.8467743 + 5 CARB 5.8510978 4.5125827 6.4170689 5.8467743 0.0000000 + 6 CARB 1.3959311 * 2.4170376 * 2.4211985 * 2.7921276 * 4.5149384 + 7 CARB 2.3920155 * 1.3821052 * 2.7695153 * 2.3949839 * 3.6756504 + 8 OXYG 2.7710651 * 4.7918127 4.1533857 4.9897710 5.6496904 + 9 OXYG 4.4910082 3.5125435 4.9845941 4.5712556 2.4135979 * + 10 OXYG 3.6439950 4.2722581 4.8170933 5.0666708 3.5637696 + 11 CARB 2.4367916 * 3.8076670 3.7304026 4.2647444 4.5291959 + 12 CARB 4.5265059 3.2942653 5.0545549 4.5482500 1.4871289 * + 13 OXYG 3.6797581 2.3603451 * 4.1540363 3.6372815 2.3455319 * + 14 HYDR 4.3557889 5.2223211 5.6129473 5.9698442 4.0836761 + 15 HYDR 1.0706328 * 3.8354228 2.1368751 * 3.3704012 6.5993995 + 16 HYDR 3.8353034 1.0706091 * 3.3809384 2.1459399 * 4.3472956 + 17 HYDR 2.1304792 * 3.3757663 1.0715437 * 2.1406353 * 7.4827021 + 18 HYDR 3.3687408 2.1299023 * 2.1396491 * 1.0723629 * 6.6002692 + 19 HYDR 5.9162625 4.9353608 6.6461976 6.2284371 1.0804972 * + 20 HYDR 6.5749742 5.3101345 7.1595456 6.6093544 1.0786455 * + 21 HYDR 6.2912082 4.5352714 6.6775937 5.9174033 1.0813681 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959311 * 2.3920155 * 2.7710651 * 4.4910082 3.6439950 + 2 CARB 2.4170376 * 1.3821052 * 4.7918127 3.5125435 4.2722581 + 3 CARB 2.4211985 * 2.7695153 * 4.1533857 4.9845941 4.8170933 + 4 CARB 2.7921276 * 2.3949839 * 4.9897710 4.5712556 5.0666708 + 5 CARB 4.5149384 3.6756504 5.6496904 2.4135979 * 3.5637696 + 6 CARB 0.0000000 1.3936007 * 2.3748604 * 3.4086270 2.4000382 * + 7 CARB 1.3936007 * 0.0000000 3.6576976 2.7718041 * 2.8921038 * + 8 OXYG 2.3748604 * 3.6576976 0.0000000 4.7213341 2.2235604 * + 9 OXYG 3.4086270 2.7718041 * 4.7213341 0.0000000 3.3422141 + 10 OXYG 2.4000382 * 2.8921038 * 2.2235604 * 3.3422141 0.0000000 + 11 CARB 1.4762082 * 2.5558519 * 1.2164059 * 3.7048659 1.3476156 * + 12 CARB 3.2642249 2.4183099 * 4.6802399 1.2062962 * 2.9244849 * + 13 OXYG 2.4292581 * 1.3861281 * 4.2053979 2.2539748 * 2.6545077 * + 14 HYDR 3.2340356 3.8438912 2.3259470 * 4.0200484 0.9555020 * + 15 HYDR 2.1218494 * 3.3554935 2.4040168 * 5.2156179 3.9148537 + 16 HYDR 3.3757517 2.1171890 * 5.7329717 3.6477413 4.9099238 + 17 HYDR 3.3883718 3.8410353 4.7774380 5.9643546 5.7474914 + 18 HYDR 3.8644696 3.3643006 6.0379272 5.3450007 6.1193195 + 19 HYDR 4.5270540 3.9101353 5.3149781 3.1002084 3.1077792 + 20 HYDR 5.2630259 4.5000272 6.2216580 2.5703175 * 4.1797001 + 21 HYDR 5.0139591 3.9588012 6.4166335 3.0952441 4.3677902 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4367916 * 4.5265059 3.6797581 4.3557889 1.0706328 * + 2 CARB 3.8076670 3.2942653 2.3603451 * 5.2223211 3.8354228 + 3 CARB 3.7304026 5.0545549 4.1540363 5.6129473 2.1368751 * + 4 CARB 4.2647444 4.5482500 3.6372815 5.9698442 3.3704012 + 5 CARB 4.5291959 1.4871289 * 2.3455319 * 4.0836761 6.5993995 + 6 CARB 1.4762082 * 3.2642249 2.4292581 * 3.2340356 2.1218494 * + 7 CARB 2.5558519 * 2.4183099 * 1.3861281 * 3.8438912 3.3554935 + 8 OXYG 1.2164059 * 4.6802399 4.2053979 2.3259470 * 2.4040168 * + 9 OXYG 3.7048659 1.2062962 * 2.2539748 * 4.0200484 5.2156179 + 10 OXYG 1.3476156 * 2.9244849 * 2.6545077 * 0.9555020 * 3.9148537 + 11 CARB 0.0000000 3.5292020 2.9901404 * 1.9238636 * 2.5768318 * + 12 CARB 3.5292020 0.0000000 1.3643865 * 3.6633946 5.3113888 + 13 OXYG 2.9901404 * 1.3643865 * 0.0000000 3.5544506 4.5436931 + 14 HYDR 1.9238636 * 3.6633946 3.5544506 0.0000000 4.4390423 + 15 HYDR 2.5768318 * 5.3113888 4.5436931 4.4390423 0.0000000 + 16 HYDR 4.6690229 3.3302811 2.5450127 * 5.8633986 4.9057040 + 17 HYDR 4.5672654 6.1051239 5.2255165 6.4850235 2.4634522 * + 18 HYDR 5.3368845 5.3515151 4.4889492 7.0313522 4.2626413 + 19 HYDR 4.2643329 2.1076683 * 2.5921085 * 3.4709979 6.5611274 + 20 HYDR 5.1784889 2.1061399 * 3.2661780 4.5664440 7.2783283 + 21 HYDR 5.2434660 2.1179644 * 2.6205477 * 4.9576890 7.1341709 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8353034 2.1304792 * 3.3687408 5.9162625 6.5749742 + 2 CARB 1.0706091 * 3.3757663 2.1299023 * 4.9353608 5.3101345 + 3 CARB 3.3809384 1.0715437 * 2.1396491 * 6.6461976 7.1595456 + 4 CARB 2.1459399 * 2.1406353 * 1.0723629 * 6.2284371 6.6093544 + 5 CARB 4.3472956 7.4827021 6.6002692 1.0804972 * 1.0786455 * + 6 CARB 3.3757517 3.3883718 3.8644696 4.5270540 5.2630259 + 7 CARB 2.1171890 * 3.8410353 3.3643006 3.9101353 4.5000272 + 8 OXYG 5.7329717 4.7774380 6.0379272 5.3149781 6.2216580 + 9 OXYG 3.6477413 5.9643546 5.3450007 3.1002084 2.5703175 * + 10 OXYG 4.9099238 5.7474914 6.1193195 3.1077792 4.1797001 + 11 CARB 4.6690229 4.5672654 5.3368845 4.2643329 5.1784889 + 12 CARB 3.3302811 6.1051239 5.3515151 2.1076683 * 2.1061399 * + 13 OXYG 2.5450127 * 5.2255165 4.4889492 2.5921085 * 3.2661780 + 14 HYDR 5.8633986 6.4850235 7.0313522 3.4709979 4.5664440 + 15 HYDR 4.9057040 2.4634522 * 4.2626413 6.5611274 7.2783283 + 16 HYDR 0.0000000 4.2730156 2.4714194 * 4.9097356 5.1251395 + 17 HYDR 4.2730156 0.0000000 2.4718456 * 7.7106067 8.2067835 + 18 HYDR 2.4714194 * 2.4718456 * 0.0000000 7.0641022 7.3414063 + 19 HYDR 4.9097356 7.7106067 7.0641022 0.0000000 1.7670725 * + 20 HYDR 5.1251395 8.2067835 7.3414063 1.7670725 * 0.0000000 + 21 HYDR 4.1379279 7.7396654 6.5479526 1.7573544 * 1.7639250 * + + 21 HYDR + + 1 CARB 6.2912082 + 2 CARB 4.5352714 + 3 CARB 6.6775937 + 4 CARB 5.9174033 + 5 CARB 1.0813681 * + 6 CARB 5.0139591 + 7 CARB 3.9588012 + 8 OXYG 6.4166335 + 9 OXYG 3.0952441 + 10 OXYG 4.3677902 + 11 CARB 5.2434660 + 12 CARB 2.1179644 * + 13 OXYG 2.6205477 * + 14 HYDR 4.9576890 + 15 HYDR 7.1341709 + 16 HYDR 4.1379279 + 17 HYDR 7.7396654 + 18 HYDR 6.5479526 + 19 HYDR 1.7573544 * + 20 HYDR 1.7639250 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6744386063 -644.6744386063 0.005326936 0.002541773 0.000000000 0.000000000 25935017 593883 + 2 1 0 -644.6748245137 -0.0003859074 0.003176677 0.000920877 0.000000000 0.000000000 24050993 719941 + 3 2 0 -644.6748672452 -0.0000427315 0.000722500 0.000182247 0.000000000 0.000000000 23177240 747190 + 4 3 0 -644.6748701784 -0.0000029332 0.000230319 0.000094519 0.000000000 0.000000000 22139437 777017 + 5 4 0 -644.6748707815 -0.0000006031 0.000191819 0.000051067 0.000000000 0.000000000 20703097 814560 + 6 5 0 -644.6748708962 -0.0000001147 0.000058397 0.000015208 0.000000000 0.000000000 19997527 832709 + 7 6 0 -644.6748709123 -0.0000000161 0.000025674 0.000005980 0.000000000 0.000000000 18693822 865199 + 8 7 0 -644.6748709151 -0.0000000027 0.000009599 0.000002598 0.000000000 0.000000000 17747693 885456 + 9 8 0 -644.6748709160 -0.0000000009 0.000004541 0.000001378 0.000000000 0.000000000 16359237 916403 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.0 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6748709160 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.05 TOTAL CPU TIME = 68.9 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 99.86% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 69.1 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 69.2 SECONDS, CPU UTILIZATION IS 99.86% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.17 TOTAL CPU TIME = 72.2 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.3 SECONDS, CPU UTILIZATION IS 99.86% + + NSERCH= 3 ENERGY= -644.6748709 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002417 -0.0005554 0.0001595 + 2 CARBON 6.0 -0.0009689 0.0002654 -0.0008308 + 3 CARBON 6.0 0.0005352 0.0001555 -0.0002162 + 4 CARBON 6.0 0.0002071 0.0004249 0.0004028 + 5 CARBON 6.0 0.0018622 -0.0005752 -0.0039986 + 6 CARBON 6.0 -0.0010987 -0.0009990 0.0002080 + 7 CARBON 6.0 -0.0019320 0.0024745 -0.0005612 + 8 OXYGEN 8.0 -0.0002520 0.0002997 0.0007151 + 9 OXYGEN 8.0 0.0002667 -0.0000153 0.0005808 + 10 OXYGEN 8.0 0.0018390 0.0002137 -0.0007539 + 11 CARBON 6.0 -0.0006159 -0.0003850 -0.0014930 + 12 CARBON 6.0 0.0008260 0.0026926 -0.0013788 + 13 OXYGEN 8.0 0.0002913 -0.0038370 0.0039264 + 14 HYDROGEN 1.0 -0.0003002 -0.0007219 0.0000408 + 15 HYDROGEN 1.0 0.0000421 0.0000125 0.0001568 + 16 HYDROGEN 1.0 0.0001571 -0.0000014 -0.0001538 + 17 HYDROGEN 1.0 -0.0000380 -0.0000311 0.0000783 + 18 HYDROGEN 1.0 -0.0000450 0.0000528 0.0000334 + 19 HYDROGEN 1.0 -0.0002792 -0.0003056 0.0014566 + 20 HYDROGEN 1.0 0.0001073 -0.0000417 0.0003102 + 21 HYDROGEN 1.0 -0.0003626 0.0008770 0.0013175 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0039276 0.0013447 + 2 SYM.CRD. 0.9948052 -0.0025910 + 3 SYM.CRD. -0.0052059 0.0003746 + 4 SYM.CRD. -0.4751146 0.0036105 + 5 SYM.CRD. 1.6978433 -0.0024061 + 6 SYM.CRD. -2.4550922 0.0012919 + 7 SYM.CRD. 1.2088198 0.0010643 + 8 SYM.CRD. 1.1776092 0.0004810 + 9 SYM.CRD. 1.5421928 -0.0002492 + 10 SYM.CRD. 0.8418503 -0.0004490 + 11 SYM.CRD. 0.0671494 -0.0007598 + 12 SYM.CRD. 0.2474597 0.0010650 + 13 SYM.CRD. -2.4999906 0.0000628 + 14 SYM.CRD. 0.2467198 0.0002023 + 15 SYM.CRD. 1.4731051 0.0004145 + 16 SYM.CRD. 1.6776719 0.0005065 + 17 SYM.CRD. 0.3557929 0.0000490 + 18 SYM.CRD. -0.1235059 -0.0002569 + 19 SYM.CRD. 0.9311276 0.0003708 + 20 SYM.CRD. -1.3173565 -0.0012844 + 21 SYM.CRD. -0.7466839 -0.0006335 + 22 SYM.CRD. 0.4417675 -0.0001335 + 23 SYM.CRD. -2.0006230 0.0003311 + 24 SYM.CRD. 0.5651944 0.0002272 + 25 SYM.CRD. 0.0166855 0.0009330 + 26 SYM.CRD. 0.5573426 -0.0001911 + 27 SYM.CRD. 2.2076371 -0.0011500 + 28 SYM.CRD. 0.8063844 -0.0011694 + 29 SYM.CRD. -0.1285585 0.0006328 + 30 SYM.CRD. -1.8373674 0.0009188 + 31 SYM.CRD. 0.2658724 -0.0006569 + 32 SYM.CRD. -0.1195823 -0.0019646 + 33 SYM.CRD. 0.3418093 0.0003015 + 34 SYM.CRD. 0.1042712 -0.0009520 + 35 SYM.CRD. -0.7146574 -0.0003190 + 36 SYM.CRD. 0.4122152 -0.0001794 + 37 SYM.CRD. -0.1102460 -0.0004603 + 38 SYM.CRD. 0.2843976 -0.0019041 + 39 SYM.CRD. -1.2102256 0.0014918 + 40 SYM.CRD. -0.1794967 0.0003290 + 41 SYM.CRD. -0.4000989 -0.0000004 + 42 SYM.CRD. 0.3435379 0.0014890 + 43 SYM.CRD. -0.1007161 0.0000588 + 44 SYM.CRD. 0.2532425 -0.0003517 + 45 SYM.CRD. 0.2367267 0.0002600 + 46 SYM.CRD. 0.2955548 -0.0004871 + 47 SYM.CRD. 0.1677929 0.0000865 + 48 SYM.CRD. 2.1320710 0.0012730 + 49 SYM.CRD. 1.3663407 -0.0005521 + 50 SYM.CRD. -0.5303517 0.0000951 + 51 SYM.CRD. -1.0784271 -0.0003677 + 52 SYM.CRD. -0.2126720 0.0008239 + 53 SYM.CRD. 0.8151101 -0.0015404 + 54 SYM.CRD. -0.3794539 0.0013446 + 55 SYM.CRD. 0.3305809 0.0000419 + 56 SYM.CRD. -0.0044265 0.0002325 + 57 SYM.CRD. 0.2964388 -0.0000010 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0039986 RMS GRADIENT = 0.0011863 + + NSERCH: 3 E= -644.6748709160 GRAD. MAX= 0.0039986 R.M.S.= 0.0011863 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0003173497 + PREDICTED ENERGY CHANGE WAS -0.0002563340 RATIO= 1.238 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.054910 + RADIUS OF STEP TAKEN= 0.05491 CURRENT TRUST RADIUS= 0.05774 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00089710 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.18772 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0895833597 -0.2007946261 0.2979941879 + CARBON 6.0 0.7478551821 2.0451421690 -0.5951473789 + CARBON 6.0 2.7978497463 0.9524813550 0.0180462912 + CARBON 6.0 2.1225968829 2.0787429424 -0.4312551353 + CARBON 6.0 -3.6293992099 1.0027560600 -0.0990676458 + CARBON 6.0 0.7027105069 -0.2564537256 0.1392643801 + CARBON 6.0 0.0448372124 0.8890206530 -0.3064793335 + OXYGEN 8.0 0.6713522670 -2.5101351772 0.8905538299 + OXYGEN 8.0 -1.9379316374 1.3174288750 1.5861960637 + OXYGEN 8.0 -1.2703257159 -1.6094695484 0.2844937234 + CARBON 6.0 0.0614095220 -1.5448553667 0.4701601511 + CARBON 6.0 -2.2480099739 1.0967948533 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785599 + HYDROGEN 1.0 -1.6262770958 -2.4640544527 0.5200707239 + HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 + HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 + HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 + HYDROGEN 1.0 2.6612074555 2.9798459526 -0.6537355730 + HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558948 + HYDROGEN 1.0 -4.3441971308 1.1374171910 0.6976679105 + HYDROGEN 1.0 -3.7806118120 1.7597720301 -0.8577248481 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0249776 1.0715721 + 2 STRETCH 1 6 2.6400151 1.3970359 + 3 STRETCH 1 3 2.6116926 1.3820483 + 4 STRETCH 2 7 2.6145098 1.3835391 + 5 STRETCH 2 4 2.6170518 1.3848843 + 6 STRETCH 2 16 2.0247682 1.0714613 + 7 STRETCH 3 4 2.6227759 1.3879133 + 8 STRETCH 3 17 2.0264359 1.0723438 + 9 STRETCH 4 18 2.0279019 1.0731195 + 10 STRETCH 5 20 2.0386783 1.0788222 + 11 STRETCH 5 12 2.8105062 1.4872559 + 12 STRETCH 5 21 2.0453603 1.0823582 + 13 STRETCH 5 19 2.0438425 1.0815549 + 14 STRETCH 6 11 2.7906191 1.4767321 + 15 STRETCH 6 7 2.6345222 1.3941292 + 16 STRETCH 7 13 2.6227160 1.3878816 + 17 STRETCH 8 11 2.2993595 1.2167687 + 18 STRETCH 9 12 2.2752102 1.2039895 + 19 STRETCH 10 14 1.8051713 0.9552556 + 20 STRETCH 10 11 2.5438869 1.3461671 + 21 STRETCH 12 13 2.5807289 1.3656630 + 22 BEND 1 3 17 2.0946246 120.0131514 + 23 BEND 1 3 4 2.0867852 119.5639824 + 24 BEND 1 6 11 2.0268539 116.1301762 + 25 BEND 1 6 7 2.0624086 118.1673097 + 26 BEND 2 7 13 2.0430772 117.0597028 + 27 BEND 2 4 3 2.0962238 120.1047752 + 28 BEND 2 7 6 2.1100716 120.8981943 + 29 BEND 2 4 18 2.0875650 119.6086667 + 30 BEND 3 1 6 2.1164524 121.2637882 + 31 BEND 3 1 15 2.1093276 120.8555712 + 32 BEND 3 4 18 2.0993965 120.2865577 + 33 BEND 4 3 17 2.1017740 120.4227815 + 34 BEND 4 2 16 2.1193287 121.4285882 + 35 BEND 4 2 7 2.0943851 119.9994293 + 36 BEND 5 12 13 1.9356361 110.9037806 + 37 BEND 5 12 9 2.2107788 126.6682941 + 38 BEND 6 11 8 2.1553978 123.4951992 + 39 BEND 6 7 13 2.1287789 121.9700491 + 40 BEND 6 1 15 2.0574008 117.8803804 + 41 BEND 6 11 10 2.0270491 116.1413595 + 42 BEND 7 13 12 2.1491452 123.1369518 + 43 BEND 7 6 11 2.1939162 125.7021374 + 44 BEND 7 2 16 2.0694655 118.5716408 + 45 BEND 8 11 10 2.1007355 120.3632775 + 46 BEND 9 12 13 2.1367422 122.4263071 + 47 BEND 11 10 14 1.9579524 112.1824066 + 48 BEND 12 5 19 1.9054346 109.1733579 + 49 BEND 12 5 21 1.9192553 109.9652293 + 50 BEND 12 5 20 1.9154591 109.7477207 + 51 BEND 19 5 21 1.8855780 108.0356596 + 52 BEND 19 5 20 1.9225220 110.1523952 + 53 BEND 20 5 21 1.9153589 109.7419825 + 54 TORSION 1 6 7 13 3.0961543 177.3965743 + 55 TORSION 1 3 4 18 -3.1397141 -179.8923671 + 56 TORSION 1 6 7 2 0.0100303 0.5746941 + 57 TORSION 1 3 4 2 0.0017448 0.0999693 + 58 TORSION 1 6 11 10 -3.1127800 -178.3491578 + 59 TORSION 1 6 11 8 0.0313800 1.7979416 + 60 TORSION 2 7 6 11 -3.1356236 -179.6579977 + 61 TORSION 2 4 3 17 -3.1380006 -179.7941887 + 62 TORSION 2 7 13 12 -1.7455189 -100.0108688 + 63 TORSION 3 1 6 7 -0.0043480 -0.2491239 + 64 TORSION 3 4 2 16 -3.1339523 -179.5622406 + 65 TORSION 3 4 2 7 0.0038753 0.2220381 + 66 TORSION 3 1 6 11 3.1409180 179.9613473 + 67 TORSION 4 2 7 13 -3.0986638 -177.5403581 + 68 TORSION 4 3 1 15 -3.1397396 -179.8938306 + 69 TORSION 4 2 7 6 -0.0099083 -0.5677029 + 70 TORSION 4 3 1 6 -0.0014544 -0.0833318 + 71 TORSION 5 12 13 7 -3.0962713 -177.4032804 + 72 TORSION 6 11 10 14 -3.1359784 -179.6783259 + 73 TORSION 6 7 13 12 1.4495191 83.0513248 + 74 TORSION 6 7 2 16 3.1280262 179.2226992 + 75 TORSION 6 1 3 17 3.1382986 179.8112661 + 76 TORSION 7 6 11 10 0.0328005 1.8793294 + 77 TORSION 7 6 11 8 -3.1062248 -177.9735712 + 78 TORSION 7 2 4 18 -3.1378502 -179.7855735 + 79 TORSION 7 6 1 15 3.1340325 179.5668339 + 80 TORSION 7 13 12 9 0.0529014 3.0310262 + 81 TORSION 8 11 10 14 0.0031329 0.1795026 + 82 TORSION 9 12 5 19 -2.1352391 -122.3401899 + 83 TORSION 9 12 5 21 2.0821053 119.2958442 + 84 TORSION 9 12 5 20 -0.0265005 -1.5183654 + 85 TORSION 11 6 1 15 -0.0038868 -0.2226950 + 86 TORSION 11 6 7 13 -0.0494996 -2.8361176 + 87 TORSION 13 12 5 19 1.0143303 58.1168452 + 88 TORSION 13 12 5 21 -1.0515106 -60.2471207 + 89 TORSION 13 12 5 20 3.1230689 178.9386697 + 90 TORSION 13 7 2 16 0.0392707 2.2500441 + 91 TORSION 15 1 3 17 0.0000134 0.0007672 + 92 TORSION 16 2 4 18 0.0075075 0.4301478 + 93 TORSION 17 3 4 18 0.0037258 0.2134749 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7644472 * 1.3820483 * 2.3935718 * 5.8577260 + 2 CARB 2.7644472 * 0.0000000 2.4025802 * 1.3848843 * 4.5269217 + 3 CARB 1.3820483 * 2.4025802 * 0.0000000 1.3879133 * 6.4285125 + 4 CARB 2.3935718 * 1.3848843 * 1.3879133 * 0.0000000 5.8611906 + 5 CARB 5.8577260 4.5269217 6.4285125 5.8611906 0.0000000 + 6 CARB 1.3970359 * 2.4163490 * 2.4219468 * 2.7919014 * 4.5176970 + 7 CARB 2.3945923 * 1.3835391 * 2.7728004 * 2.3975182 * 3.6818431 + 8 OXYG 2.7740873 * 4.7920468 4.1560768 4.9911013 5.6405867 + 9 OXYG 4.4928102 3.5357145 5.0019902 4.5975646 2.4083595 * + 10 OXYG 3.6432865 4.2664985 4.8150429 5.0623247 3.5406313 + 11 CARB 2.4391862 * 3.8071210 3.7321847 4.2651504 4.5206651 + 12 CARB 4.5298734 3.3097221 5.0658570 4.5642505 1.4872559 * + 13 OXYG 3.6845012 2.3637798 * 4.1587887 3.6411109 2.3508191 * + 14 HYDR 4.3565218 5.2166148 5.6122762 5.9662455 4.0514942 + 15 HYDR 1.0715721 * 3.8358455 2.1394919 * 3.3719865 6.6014701 + 16 HYDR 3.8356548 1.0714613 * 3.3824869 2.1478821 * 4.3623043 + 17 HYDR 2.1313373 * 3.3763439 1.0723438 * 2.1409170 * 7.4954324 + 18 HYDR 3.3688304 2.1302630 * 2.1401330 * 1.0731195 * 6.6172708 + 19 HYDR 5.9212623 4.9401566 6.6513799 6.2332317 1.0815549 * + 20 HYDR 6.5836222 5.3314475 7.1766929 6.6317408 1.0788222 * + 21 HYDR 6.2959272 4.5450409 6.6854207 5.9271824 1.0823582 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3970359 * 2.3945923 * 2.7740873 * 4.4928102 3.6432865 + 2 CARB 2.4163490 * 1.3835391 * 4.7920468 3.5357145 4.2664985 + 3 CARB 2.4219468 * 2.7728004 * 4.1560768 5.0019902 4.8150429 + 4 CARB 2.7919014 * 2.3975182 * 4.9911013 4.5975646 5.0623247 + 5 CARB 4.5176970 3.6818431 5.6405867 2.4083595 * 3.5406313 + 6 CARB 0.0000000 1.3941292 * 2.3758155 * 3.3976034 2.3967927 * + 7 CARB 1.3941292 * 0.0000000 3.6578231 2.7743695 * 2.8846761 * + 8 OXYG 2.3758155 * 3.6578231 0.0000000 4.6842851 2.2245496 * + 9 OXYG 3.3976034 2.7743695 * 4.6842851 0.0000000 3.2721340 + 10 OXYG 2.3967927 * 2.8846761 * 2.2245496 * 3.2721340 0.0000000 + 11 CARB 1.4767321 * 2.5548378 * 1.2167687 * 3.6654566 1.3461671 * + 12 CARB 3.2604994 2.4214538 * 4.6617689 1.2039895 * 2.8818665 * + 13 OXYG 2.4328508 * 1.3878816 * 4.2072261 2.2534331 * 2.6485532 * + 14 HYDR 3.2315163 3.8365246 2.3277633 * 3.9412394 0.9552556 * + 15 HYDR 2.1213380 * 3.3571050 2.4040738 * 5.2092211 3.9128184 + 16 HYDR 3.3748419 2.1166377 * 5.7325586 3.6768786 4.9021752 + 17 HYDR 3.3902577 3.8451270 4.7818275 5.9848428 5.7472384 + 18 HYDR 3.8649961 3.3671250 6.0402191 5.3789409 6.1154758 + 19 HYDR 4.5309212 3.9122073 5.3155947 3.0972301 3.1042431 + 20 HYDR 5.2655453 4.5092832 6.2046417 2.5713810 * 4.1430406 + 21 HYDR 5.0159080 3.9618354 6.4115965 3.0925535 4.3540772 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4391862 * 4.5298734 3.6845012 4.3565218 1.0715721 * + 2 CARB 3.8071210 3.3097221 2.3637798 * 5.2166148 3.8358455 + 3 CARB 3.7321847 5.0658570 4.1587887 5.6122762 2.1394919 * + 4 CARB 4.2651504 4.5642505 3.6411109 5.9662455 3.3719865 + 5 CARB 4.5206651 1.4872559 * 2.3508191 * 4.0514942 6.6014701 + 6 CARB 1.4767321 * 3.2604994 2.4328508 * 3.2315163 2.1213380 * + 7 CARB 2.5548378 * 2.4214538 * 1.3878816 * 3.8365246 3.3571050 + 8 OXYG 1.2167687 * 4.6617689 4.2072261 2.3277633 * 2.4040738 * + 9 OXYG 3.6654566 1.2039895 * 2.2534331 * 3.9412394 5.2092211 + 10 OXYG 1.3461671 * 2.8818665 * 2.6485532 * 0.9552556 * 3.9128184 + 11 CARB 0.0000000 3.5089061 2.9914156 * 1.9224214 * 2.5764770 * + 12 CARB 3.5089061 0.0000000 1.3656630 * 3.6155216 5.3094746 + 13 OXYG 2.9914156 * 1.3656630 * 0.0000000 3.5467228 4.5469371 + 14 HYDR 1.9224214 * 3.6155216 3.5467228 0.0000000 4.4386533 + 15 HYDR 2.5764770 * 5.3094746 4.5469371 4.4386533 0.0000000 + 16 HYDR 4.6675118 3.3480225 2.5448545 * 5.8551265 4.9068997 + 17 HYDR 4.5705229 6.1181574 5.2310397 6.4865704 2.4680318 * + 18 HYDR 5.3380720 5.3713290 4.4927129 7.0282570 4.2654979 + 19 HYDR 4.2652963 2.1067213 * 2.5927021 * 3.4613430 6.5634802 + 20 HYDR 5.1629174 2.1118787 * 3.2741446 4.5154433 7.2804971 + 21 HYDR 5.2387946 2.1172441 * 2.6209069 * 4.9376299 7.1358621 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8356548 2.1313373 * 3.3688304 5.9212623 6.5836222 + 2 CARB 1.0714613 * 3.3763439 2.1302630 * 4.9401566 5.3314475 + 3 CARB 3.3824869 1.0723438 * 2.1401330 * 6.6513799 7.1766929 + 4 CARB 2.1478821 * 2.1409170 * 1.0731195 * 6.2332317 6.6317408 + 5 CARB 4.3623043 7.4954324 6.6172708 1.0815549 * 1.0788222 * + 6 CARB 3.3748419 3.3902577 3.8649961 4.5309212 5.2655453 + 7 CARB 2.1166377 * 3.8451270 3.3671250 3.9122073 4.5092832 + 8 OXYG 5.7325586 4.7818275 6.0402191 5.3155947 6.2046417 + 9 OXYG 3.6768786 5.9848428 5.3789409 3.0972301 2.5713810 * + 10 OXYG 4.9021752 5.7472384 6.1154758 3.1042431 4.1430406 + 11 CARB 4.6675118 4.5705229 5.3380720 4.2652963 5.1629174 + 12 CARB 3.3480225 6.1181574 5.3713290 2.1067213 * 2.1118787 * + 13 OXYG 2.5448545 * 5.2310397 4.4927129 2.5927021 * 3.2741446 + 14 HYDR 5.8551265 6.4865704 7.0282570 3.4613430 4.5154433 + 15 HYDR 4.9068997 2.4680318 * 4.2654979 6.5634802 7.2804971 + 16 HYDR 0.0000000 4.2752388 2.4738625 * 4.9118421 5.1495053 + 17 HYDR 4.2752388 0.0000000 2.4721274 * 7.7166650 8.2259263 + 18 HYDR 2.4738625 * 2.4721274 * 0.0000000 7.0691845 7.3686178 + 19 HYDR 4.9118421 7.7166650 7.0691845 0.0000000 1.7713244 * + 20 HYDR 5.1495053 8.2259263 7.3686178 1.7713244 * 0.0000000 + 21 HYDR 4.1475168 7.7485544 6.5595143 1.7510383 * 1.7675408 * + + 21 HYDR + + 1 CARB 6.2959272 + 2 CARB 4.5450409 + 3 CARB 6.6854207 + 4 CARB 5.9271824 + 5 CARB 1.0823582 * + 6 CARB 5.0159080 + 7 CARB 3.9618354 + 8 OXYG 6.4115965 + 9 OXYG 3.0925535 + 10 OXYG 4.3540772 + 11 CARB 5.2387946 + 12 CARB 2.1172441 * + 13 OXYG 2.6209069 * + 14 HYDR 4.9376299 + 15 HYDR 7.1358621 + 16 HYDR 4.1475168 + 17 HYDR 7.7485544 + 18 HYDR 6.5595143 + 19 HYDR 1.7510383 * + 20 HYDR 1.7675408 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 72.3 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.4 SECONDS, CPU UTILIZATION IS 99.86% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 72.3 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.4 SECONDS, CPU UTILIZATION IS 99.85% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6740745667 -644.6740745667 0.009108434 0.004075605 0.000000000 0.000000000 25940472 593798 + 2 1 0 -644.6750117780 -0.0009372114 0.004779646 0.001481076 0.000000000 0.000000000 24280502 713651 + 3 2 0 -644.6751247081 -0.0001129301 0.000527497 0.000314486 0.000000000 0.000000000 23437337 741375 + 4 3 0 -644.6751277708 -0.0000030627 0.000466469 0.000137570 0.000000000 0.000000000 22028077 781805 + 5 4 0 -644.6751288009 -0.0000010300 0.000133472 0.000032251 0.000000000 0.000000000 21597704 794193 + 6 5 0 -644.6751289071 -0.0000001062 0.000107421 0.000015939 0.000000000 0.000000000 20129864 829970 + 7 6 0 -644.6751289289 -0.0000000219 0.000021203 0.000007217 0.000000000 0.000000000 19483076 846790 + 8 7 0 -644.6751289327 -0.0000000038 0.000008992 0.000003396 0.000000000 0.000000000 17709900 888890 + 9 8 0 -644.6751289338 -0.0000000010 0.000005290 0.000001550 0.000000000 0.000000000 17027370 903578 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.2 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6751289338 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.21 TOTAL CPU TIME = 84.5 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.6 SECONDS, CPU UTILIZATION IS 99.86% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 84.7 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.8 SECONDS, CPU UTILIZATION IS 99.86% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.86% + + NSERCH= 4 ENERGY= -644.6751289 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0009802 0.0003755 -0.0002404 + 2 CARBON 6.0 0.0009664 0.0005862 -0.0001679 + 3 CARBON 6.0 -0.0002502 0.0003862 -0.0003742 + 4 CARBON 6.0 0.0003998 -0.0002903 0.0005436 + 5 CARBON 6.0 0.0009293 0.0002110 -0.0000081 + 6 CARBON 6.0 -0.0009576 -0.0010501 0.0001825 + 7 CARBON 6.0 -0.0026424 0.0021753 -0.0006718 + 8 OXYGEN 8.0 0.0004597 -0.0000359 0.0010829 + 9 OXYGEN 8.0 -0.0014329 -0.0009333 -0.0030589 + 10 OXYGEN 8.0 0.0025940 0.0011986 -0.0004895 + 11 CARBON 6.0 -0.0026521 -0.0011218 -0.0016541 + 12 CARBON 6.0 0.0020361 0.0031232 0.0006189 + 13 OXYGEN 8.0 -0.0001175 -0.0042980 0.0032645 + 14 HYDROGEN 1.0 0.0000124 -0.0005165 -0.0000674 + 15 HYDROGEN 1.0 -0.0000055 -0.0007648 0.0003976 + 16 HYDROGEN 1.0 -0.0005042 0.0002542 -0.0003272 + 17 HYDROGEN 1.0 0.0005623 0.0000586 0.0001626 + 18 HYDROGEN 1.0 0.0002651 0.0005188 -0.0001317 + 19 HYDROGEN 1.0 0.0000969 -0.0004122 0.0002784 + 20 HYDROGEN 1.0 -0.0006570 0.0000244 0.0003706 + 21 HYDROGEN 1.0 -0.0000829 0.0005113 0.0002896 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0323852 0.0001335 + 2 SYM.CRD. 0.9787975 -0.0015921 + 3 SYM.CRD. 0.0543054 0.0010487 + 4 SYM.CRD. -0.3584060 0.0022167 + 5 SYM.CRD. 1.7782332 0.0011252 + 6 SYM.CRD. -2.3189651 0.0005625 + 7 SYM.CRD. 1.3848855 0.0004741 + 8 SYM.CRD. 1.1856069 0.0006045 + 9 SYM.CRD. 1.5314182 -0.0003941 + 10 SYM.CRD. 0.8362101 -0.0007356 + 11 SYM.CRD. 0.0753105 -0.0012837 + 12 SYM.CRD. 0.1767380 0.0004105 + 13 SYM.CRD. -2.5429857 -0.0007815 + 14 SYM.CRD. 0.2325145 0.0001531 + 15 SYM.CRD. 1.4578731 0.0001266 + 16 SYM.CRD. 1.6550190 0.0012664 + 17 SYM.CRD. 0.2278354 0.0019185 + 18 SYM.CRD. -0.1272357 0.0008474 + 19 SYM.CRD. 0.9044280 0.0015508 + 20 SYM.CRD. -1.3854923 0.0008373 + 21 SYM.CRD. -0.7910234 -0.0002570 + 22 SYM.CRD. -0.3763620 -0.0004821 + 23 SYM.CRD. -1.7365054 0.0003893 + 24 SYM.CRD. 0.4373058 0.0007592 + 25 SYM.CRD. -0.0254491 -0.0001609 + 26 SYM.CRD. 0.5537910 0.0000604 + 27 SYM.CRD. 1.4593932 -0.0017842 + 28 SYM.CRD. 0.8839218 -0.0007897 + 29 SYM.CRD. 0.1635448 0.0004925 + 30 SYM.CRD. -1.5403746 0.0006474 + 31 SYM.CRD. 1.0362311 -0.0013739 + 32 SYM.CRD. 0.0823575 -0.0025022 + 33 SYM.CRD. 0.2306453 0.0003519 + 34 SYM.CRD. 0.1200989 -0.0020567 + 35 SYM.CRD. -0.7814961 0.0003363 + 36 SYM.CRD. 0.3854483 0.0000228 + 37 SYM.CRD. -0.1411969 -0.0017140 + 38 SYM.CRD. 0.3242620 -0.0010166 + 39 SYM.CRD. -1.3242618 -0.0009722 + 40 SYM.CRD. -0.1957620 0.0012069 + 41 SYM.CRD. -0.3640745 0.0001318 + 42 SYM.CRD. 0.0427732 0.0007050 + 43 SYM.CRD. -0.0358744 0.0007457 + 44 SYM.CRD. 0.3182797 0.0008269 + 45 SYM.CRD. 0.3758378 0.0006768 + 46 SYM.CRD. 0.3323774 -0.0012076 + 47 SYM.CRD. 0.1874155 0.0000699 + 48 SYM.CRD. 2.9243417 0.0005792 + 49 SYM.CRD. 1.8207397 -0.0009069 + 50 SYM.CRD. -0.3120301 0.0005355 + 51 SYM.CRD. -0.5570010 -0.0000102 + 52 SYM.CRD. -0.2623330 0.0008745 + 53 SYM.CRD. 0.7700092 -0.0004086 + 54 SYM.CRD. -0.5063739 0.0014402 + 55 SYM.CRD. 0.5799156 0.0000389 + 56 SYM.CRD. -0.5223656 0.0001422 + 57 SYM.CRD. 0.2943565 -0.0000592 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0042979 RMS GRADIENT = 0.0012493 + + NSERCH: 4 E= -644.6751289338 GRAD. MAX= 0.0042979 R.M.S.= 0.0012493 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0002580178 + PREDICTED ENERGY CHANGE WAS -0.0001748119 RATIO= 1.476 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.103353 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.03416973 + TRIM/QA STEP HAS LENGTH = 0.054910 + RADIUS OF STEP TAKEN= 0.05491 CURRENT TRUST RADIUS= 0.05491 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00108347 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.18807 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904954772 -0.2027102651 0.2886146914 + CARBON 6.0 0.7544353407 2.0504862021 -0.5909342602 + CARBON 6.0 2.8020130518 0.9475377350 0.0084076943 + CARBON 6.0 2.1291585249 2.0780240652 -0.4333478300 + CARBON 6.0 -3.6294826847 1.0045699969 -0.1120959865 + CARBON 6.0 0.7031076765 -0.2519514807 0.1369083019 + CARBON 6.0 0.0480724002 0.8959858704 -0.3059233707 + OXYGEN 8.0 0.6690451782 -2.5048729813 0.8886392491 + OXYGEN 8.0 -1.9446421755 1.2763613609 1.5889987028 + OXYGEN 8.0 -1.2779343404 -1.5965615257 0.3141745723 + CARBON 6.0 0.0585909837 -1.5370152770 0.4769530701 + CARBON 6.0 -2.2502725921 1.0853379465 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038819 -0.5482012266 + HYDROGEN 1.0 -1.6343546815 -2.4485943874 0.5571433842 + HYDROGEN 1.0 2.5872211412 -1.0864365706 0.6347055928 + HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 + HYDROGEN 1.0 3.8664492071 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515117 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723685 0.0506263361 -0.6058258125 + HYDROGEN 1.0 -4.3502161931 1.1178509621 0.6813529727 + HYDROGEN 1.0 -3.7744041204 1.7771926346 -0.8566910040 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0242904 1.0712084 + 2 STRETCH 1 6 2.6390512 1.3965258 + 3 STRETCH 1 3 2.6101786 1.3812471 + 4 STRETCH 2 7 2.6137382 1.3831308 + 5 STRETCH 2 4 2.6153805 1.3839999 + 6 STRETCH 2 16 2.0243841 1.0712580 + 7 STRETCH 3 4 2.6224880 1.3877610 + 8 STRETCH 3 17 2.0259096 1.0720653 + 9 STRETCH 4 18 2.0272967 1.0727993 + 10 STRETCH 5 20 2.0369200 1.0778917 + 11 STRETCH 5 12 2.8113626 1.4877091 + 12 STRETCH 5 21 2.0461201 1.0827602 + 13 STRETCH 5 19 2.0444822 1.0818935 + 14 STRETCH 6 11 2.7916960 1.4773020 + 15 STRETCH 6 7 2.6340715 1.3938907 + 16 STRETCH 7 13 2.6254355 1.3893208 + 17 STRETCH 8 11 2.2980874 1.2160955 + 18 STRETCH 9 12 2.2760581 1.2044382 + 19 STRETCH 10 14 1.8046926 0.9550023 + 20 STRETCH 10 11 2.5468168 1.3477175 + 21 STRETCH 12 13 2.5832007 1.3669710 + 22 BEND 1 3 17 2.0950646 120.0383592 + 23 BEND 1 3 4 2.0865541 119.5507444 + 24 BEND 1 6 11 2.0253837 116.0459381 + 25 BEND 1 6 7 2.0627304 118.1857443 + 26 BEND 2 7 13 2.0387882 116.8139568 + 27 BEND 2 4 3 2.0962849 120.1082793 + 28 BEND 2 7 6 2.1093416 120.8563720 + 29 BEND 2 4 18 2.0874949 119.6046494 + 30 BEND 3 1 6 2.1165725 121.2706724 + 31 BEND 3 1 15 2.1102724 120.9097031 + 32 BEND 3 4 18 2.0994051 120.2870517 + 33 BEND 4 3 17 2.1015629 120.4106834 + 34 BEND 4 2 16 2.1200382 121.4692421 + 35 BEND 4 2 7 2.0948812 120.0278503 + 36 BEND 5 12 13 1.9353526 110.8875371 + 37 BEND 5 12 9 2.2115472 126.7123203 + 38 BEND 6 11 8 2.1546312 123.4512751 + 39 BEND 6 7 13 2.1336362 122.2483512 + 40 BEND 6 1 15 2.0563297 117.8190107 + 41 BEND 6 11 10 2.0300606 116.3139064 + 42 BEND 7 13 12 2.1488713 123.1212535 + 43 BEND 7 6 11 2.1950440 125.7667567 + 44 BEND 7 2 16 2.0682391 118.5013697 + 45 BEND 8 11 10 2.0984808 120.2340904 + 46 BEND 9 12 13 2.1362494 122.3980728 + 47 BEND 11 10 14 1.9593013 112.2596948 + 48 BEND 12 5 19 1.9049154 109.1436131 + 49 BEND 12 5 21 1.9181708 109.9030923 + 50 BEND 12 5 20 1.9189144 109.9456956 + 51 BEND 19 5 21 1.8748121 107.4188190 + 52 BEND 19 5 20 1.9269693 110.4072069 + 53 BEND 20 5 21 1.9195466 109.9819164 + 54 TORSION 1 6 7 13 3.0859362 176.8111179 + 55 TORSION 1 3 4 18 -3.1404519 -179.9346406 + 56 TORSION 1 6 7 2 0.0034122 0.1955075 + 57 TORSION 1 3 4 2 0.0002488 0.0142553 + 58 TORSION 1 6 11 10 -3.1255036 -179.0781659 + 59 TORSION 1 6 11 8 0.0215074 1.2322836 + 60 TORSION 2 7 6 11 3.1367316 179.7214802 + 61 TORSION 2 4 3 17 -3.1384144 -179.8178980 + 62 TORSION 2 7 13 12 -1.7735132 -101.6148194 + 63 TORSION 3 1 6 7 -0.0011581 -0.0663527 + 64 TORSION 3 4 2 16 -3.1316166 -179.4284115 + 65 TORSION 3 4 2 7 0.0019830 0.1136187 + 66 TORSION 3 1 6 11 -3.1352789 -179.6382491 + 67 TORSION 4 2 7 13 -3.0894812 -177.0142322 + 68 TORSION 4 3 1 15 -3.1371557 -179.7457814 + 69 TORSION 4 2 7 6 -0.0038609 -0.2212143 + 70 TORSION 4 3 1 6 -0.0006466 -0.0370500 + 71 TORSION 5 12 13 7 -3.0927600 -177.2020954 + 72 TORSION 6 11 10 14 -3.1332672 -179.5229881 + 73 TORSION 6 7 13 12 1.4248941 81.6404190 + 74 TORSION 6 7 2 16 3.1299741 179.3343057 + 75 TORSION 6 1 3 17 3.1380276 179.7957376 + 76 TORSION 7 6 11 10 0.0242056 1.3868806 + 77 TORSION 7 6 11 8 -3.1119687 -178.3026699 + 78 TORSION 7 2 4 18 -3.1404955 -179.9371359 + 79 TORSION 7 6 1 15 3.1355030 179.6510891 + 80 TORSION 7 13 12 9 0.0574011 3.2888430 + 81 TORSION 8 11 10 14 0.0030928 0.1772059 + 82 TORSION 9 12 5 19 -2.1422106 -122.7396247 + 83 TORSION 9 12 5 21 2.0891523 119.6996120 + 84 TORSION 9 12 5 20 -0.0261686 -1.4993513 + 85 TORSION 11 6 1 15 0.0013822 0.0791926 + 86 TORSION 11 6 7 13 -0.0639298 -3.6629094 + 87 TORSION 13 12 5 19 1.0084070 57.7774637 + 88 TORSION 13 12 5 21 -1.0434154 -59.7832997 + 89 TORSION 13 12 5 20 3.1244489 179.0177371 + 90 TORSION 13 7 2 16 0.0443538 2.5412878 + 91 TORSION 15 1 3 17 0.0015185 0.0870062 + 92 TORSION 16 2 4 18 0.0090903 0.5208338 + 93 TORSION 17 3 4 18 0.0040702 0.2332060 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7632512 * 1.3812471 * 2.3925873 * 5.8597137 + 2 CARB 2.7632512 * 0.0000000 2.4017245 * 1.3839999 * 4.5323244 + 3 CARB 1.3812471 * 2.4017245 * 0.0000000 1.3877610 * 6.4328774 + 4 CARB 2.3925873 * 1.3839999 * 1.3877610 * 0.0000000 5.8666392 + 5 CARB 5.8597137 4.5323244 6.4328774 5.8666392 0.0000000 + 6 CARB 1.3965258 * 2.4152864 * 2.4208863 * 2.7906270 * 4.5179850 + 7 CARB 2.3941806 * 1.3831308 * 2.7723006 * 2.3967417 * 3.6842599 + 8 OXYG 2.7713721 * 4.7903785 4.1525293 4.9882388 5.6387058 + 9 OXYG 4.4900988 3.5547709 5.0136941 4.6182682 2.4096226 * + 10 OXYG 3.6455170 4.2720845 4.8178735 5.0665226 3.5323323 + 11 CARB 2.4381298 * 3.8071971 3.7308046 4.2643179 4.5175792 + 12 CARB 4.5303618 3.3199536 5.0725374 4.5746195 1.4877091 * + 13 OXYG 3.6871653 2.3615508 * 4.1592125 3.6392031 2.3520259 * + 14 HYDR 4.3578219 5.2216976 5.6139276 5.9695376 4.0438548 + 15 HYDR 1.0712084 * 3.8342641 2.1390269 * 3.3711082 6.6013201 + 16 HYDR 3.8342329 1.0712580 * 3.3817457 2.1473301 * 4.3679211 + 17 HYDR 2.1306505 * 3.3750898 1.0720653 * 2.1404222 * 7.5001101 + 18 HYDR 3.3675536 2.1291613 * 2.1397355 * 1.0727993 * 6.6236486 + 19 HYDR 5.9226799 4.9364669 6.6502359 6.2295923 1.0818935 * + 20 HYDR 6.5864172 5.3428448 7.1858364 6.6443049 1.0778917 * + 21 HYDR 6.2951400 4.5448546 6.6847577 5.9263624 1.0827602 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3965258 * 2.3941806 * 2.7713721 * 4.4900988 3.6455170 + 2 CARB 2.4152864 * 1.3831308 * 4.7903785 3.5547709 4.2720845 + 3 CARB 2.4208863 * 2.7723006 * 4.1525293 5.0136941 4.8178735 + 4 CARB 2.7906270 * 2.3967417 * 4.9882388 4.6182682 5.0665226 + 5 CARB 4.5179850 3.6842599 5.6387058 2.4096226 * 3.5323323 + 6 CARB 0.0000000 1.3938907 * 2.3752716 * 3.3845068 2.4008180 * + 7 CARB 1.3938907 * 0.0000000 3.6576533 2.7760271 * 2.8906068 * + 8 OXYG 2.3752716 * 3.6576533 0.0000000 4.6496880 2.2239084 * + 9 OXYG 3.3845068 2.7760271 * 4.6496880 0.0000000 3.2129989 + 10 OXYG 2.4008180 * 2.8906068 * 2.2239084 * 3.2129989 0.0000000 + 11 CARB 1.4773020 * 2.5558757 * 1.2160955 * 3.6283160 1.3477175 * + 12 CARB 3.2561498 2.4236900 * 4.6490356 1.2044382 * 2.8554852 * + 13 OXYG 2.4371712 * 1.3893208 * 4.2147965 2.2546823 * 2.6626333 * + 14 HYDR 3.2350530 3.8420909 2.3278118 * 3.8776667 0.9550023 * + 15 HYDR 2.1199177 * 3.3558990 2.3991338 * 5.1991609 3.9118275 + 16 HYDR 3.3732812 2.1153509 * 5.7307404 3.7030262 4.9075119 + 17 HYDR 3.3891216 3.8443541 4.7777600 5.9983617 5.7493577 + 18 HYDR 3.8634014 3.3659774 6.0368914 5.4062315 6.1195409 + 19 HYDR 4.5333851 3.9110921 5.3263093 3.1001209 3.1167589 + 20 HYDR 5.2639207 4.5131897 6.1935516 2.5759916 * 4.1160383 + 21 HYDR 5.0152545 3.9612116 6.4129950 3.0951993 4.3572359 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4381298 * 4.5303618 3.6871653 4.3578219 1.0712084 * + 2 CARB 3.8071971 3.3199536 2.3615508 * 5.2216976 3.8342641 + 3 CARB 3.7308046 5.0725374 4.1592125 5.6139276 2.1390269 * + 4 CARB 4.2643179 4.5746195 3.6392031 5.9695376 3.3711082 + 5 CARB 4.5175792 1.4877091 * 2.3520259 * 4.0438548 6.6013201 + 6 CARB 1.4773020 * 3.2561498 2.4371712 * 3.2350530 2.1199177 * + 7 CARB 2.5558757 * 2.4236900 * 1.3893208 * 3.8420909 3.3558990 + 8 OXYG 1.2160955 * 4.6490356 4.2147965 2.3278118 * 2.3991338 * + 9 OXYG 3.6283160 1.2044382 * 2.2546823 * 3.8776667 5.1991609 + 10 OXYG 1.3477175 * 2.8554852 * 2.6626333 * 0.9550023 * 3.9118275 + 11 CARB 0.0000000 3.4941339 2.9997352 * 1.9244407 * 2.5733009 * + 12 CARB 3.4941339 0.0000000 1.3669710 * 3.5891244 5.3062188 + 13 OXYG 2.9997352 * 1.3669710 * 0.0000000 3.5613297 4.5495064 + 14 HYDR 1.9244407 * 3.5891244 3.5613297 0.0000000 4.4365744 + 15 HYDR 2.5733009 * 5.3062188 4.5495064 4.4365744 0.0000000 + 16 HYDR 4.6672446 3.3608025 2.5390924 * 5.8603388 4.9050824 + 17 HYDR 4.5687652 6.1255054 5.2311309 6.4873208 2.4681834 * + 18 HYDR 5.3369113 5.3842308 4.4893635 7.0314074 4.2645298 + 19 HYDR 4.2737898 2.1069954 * 2.5907523 * 3.4801943 6.5653228 + 20 HYDR 5.1505024 2.1140464 * 3.2762867 4.4845138 7.2793610 + 21 HYDR 5.2396977 2.1171680 * 2.6175751 * 4.9432798 7.1340670 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8342329 2.1306505 * 3.3675536 5.9226799 6.5864172 + 2 CARB 1.0712580 * 3.3750898 2.1291613 * 4.9364669 5.3428448 + 3 CARB 3.3817457 1.0720653 * 2.1397355 * 6.6502359 7.1858364 + 4 CARB 2.1473301 * 2.1404222 * 1.0727993 * 6.2295923 6.6443049 + 5 CARB 4.3679211 7.5001101 6.6236486 1.0818935 * 1.0778917 * + 6 CARB 3.3732812 3.3891216 3.8634014 4.5333851 5.2639207 + 7 CARB 2.1153509 * 3.8443541 3.3659774 3.9110921 4.5131897 + 8 OXYG 5.7307404 4.7777600 6.0368914 5.3263093 6.1935516 + 9 OXYG 3.7030262 5.9983617 5.4062315 3.1001209 2.5759916 * + 10 OXYG 4.9075119 5.7493577 6.1195409 3.1167589 4.1160383 + 11 CARB 4.6672446 4.5687652 5.3369113 4.2737898 5.1505024 + 12 CARB 3.3608025 6.1255054 5.3842308 2.1069954 * 2.1140464 * + 13 OXYG 2.5390924 * 5.2311309 4.4893635 2.5907523 * 3.2762867 + 14 HYDR 5.8603388 6.4873208 7.0314074 3.4801943 4.4845138 + 15 HYDR 4.9050824 2.4681834 * 4.2645298 6.5653228 7.2793610 + 16 HYDR 0.0000000 4.2741800 2.4733040 * 4.9047991 5.1635581 + 17 HYDR 4.2741800 0.0000000 2.4714857 * 7.7154185 8.2362425 + 18 HYDR 2.4733040 * 2.4714857 * 0.0000000 7.0639667 7.3844782 + 19 HYDR 4.9047991 7.7154185 7.0639667 0.0000000 1.7735849 * + 20 HYDR 5.1635581 8.2362425 7.3844782 1.7735849 * 0.0000000 + 21 HYDR 4.1464541 7.7476912 6.5584560 1.7447661 * 1.7697091 * + + 21 HYDR + + 1 CARB 6.2951400 + 2 CARB 4.5448546 + 3 CARB 6.6847577 + 4 CARB 5.9263624 + 5 CARB 1.0827602 * + 6 CARB 5.0152545 + 7 CARB 3.9612116 + 8 OXYG 6.4129950 + 9 OXYG 3.0951993 + 10 OXYG 4.3572359 + 11 CARB 5.2396977 + 12 CARB 2.1171680 * + 13 OXYG 2.6175751 * + 14 HYDR 4.9432798 + 15 HYDR 7.1340670 + 16 HYDR 4.1464541 + 17 HYDR 7.7476912 + 18 HYDR 6.5584560 + 19 HYDR 1.7447661 * + 20 HYDR 1.7697091 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.86% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.88% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6741089543 -644.6741089543 0.010895697 0.004573081 0.000000000 0.000000000 25949509 593603 + 2 1 0 -644.6751926031 -0.0010836487 0.005641313 0.001658599 0.000000000 0.000000000 24276364 714680 + 3 2 0 -644.6753271391 -0.0001345361 0.000631909 0.000354359 0.000000000 0.000000000 23518211 740215 + 4 3 0 -644.6753306708 -0.0000035316 0.000583888 0.000149002 0.000000000 0.000000000 22046764 781829 + 5 4 0 -644.6753317098 -0.0000010391 0.000140579 0.000037530 0.000000000 0.000000000 21641386 794031 + 6 5 0 -644.6753318149 -0.0000001051 0.000087747 0.000020055 0.000000000 0.000000000 20062384 833288 + 7 6 0 -644.6753318365 -0.0000000216 0.000027926 0.000008444 0.000000000 0.000000000 19259736 851989 + 8 7 0 -644.6753318403 -0.0000000038 0.000010965 0.000003950 0.000000000 0.000000000 17786955 886811 + 9 8 0 -644.6753318410 -0.0000000007 0.000006332 0.000001300 0.000000000 0.000000000 16836164 907572 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6753318410 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.16 TOTAL CPU TIME = 100.1 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.88% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 100.3 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 100.4 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 103.4 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.5 SECONDS, CPU UTILIZATION IS 99.89% + + NSERCH= 5 ENERGY= -644.6753318 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0010075 0.0006351 -0.0005658 + 2 CARBON 6.0 0.0013341 0.0004480 0.0004452 + 3 CARBON 6.0 -0.0005787 -0.0000103 -0.0002536 + 4 CARBON 6.0 -0.0001483 -0.0004595 0.0003971 + 5 CARBON 6.0 -0.0002391 0.0004037 0.0021140 + 6 CARBON 6.0 0.0004225 -0.0004690 0.0000633 + 7 CARBON 6.0 -0.0015529 0.0018799 -0.0004067 + 8 OXYGEN 8.0 -0.0002179 0.0007032 0.0007840 + 9 OXYGEN 8.0 -0.0009980 -0.0009107 -0.0018928 + 10 OXYGEN 8.0 0.0012748 -0.0000953 0.0003143 + 11 CARBON 6.0 -0.0010500 -0.0011235 -0.0013369 + 12 CARBON 6.0 0.0015784 0.0029886 -0.0001419 + 13 OXYGEN 8.0 -0.0003473 -0.0034024 0.0017910 + 14 HYDROGEN 1.0 -0.0001040 -0.0003582 -0.0002466 + 15 HYDROGEN 1.0 -0.0002421 -0.0006142 0.0003082 + 16 HYDROGEN 1.0 -0.0005026 0.0001032 -0.0002657 + 17 HYDROGEN 1.0 0.0003467 0.0000893 0.0001513 + 18 HYDROGEN 1.0 0.0001187 0.0003040 -0.0001325 + 19 HYDROGEN 1.0 0.0002161 -0.0000529 -0.0006721 + 20 HYDROGEN 1.0 -0.0003756 -0.0000107 0.0000289 + 21 HYDROGEN 1.0 0.0000578 -0.0000481 -0.0004828 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1824547 0.0026398 + 2 SYM.CRD. 0.7853026 -0.0010553 + 3 SYM.CRD. 0.3550563 0.0014176 + 4 SYM.CRD. 0.2747875 0.0008846 + 5 SYM.CRD. 2.2299708 0.0004340 + 6 SYM.CRD. -1.2436509 -0.0003466 + 7 SYM.CRD. 2.8563377 0.0004054 + 8 SYM.CRD. 1.0167714 0.0001528 + 9 SYM.CRD. 1.4713534 -0.0002664 + 10 SYM.CRD. 0.8397791 -0.0003029 + 11 SYM.CRD. 0.0652120 -0.0001372 + 12 SYM.CRD. 0.8603224 0.0002111 + 13 SYM.CRD. -2.2708526 -0.0002774 + 14 SYM.CRD. 0.2802286 -0.0000547 + 15 SYM.CRD. 1.4317022 0.0002461 + 16 SYM.CRD. 1.5460335 0.0007812 + 17 SYM.CRD. -0.8225562 0.0012011 + 18 SYM.CRD. 0.8040930 0.0001276 + 19 SYM.CRD. 1.2608013 0.0007491 + 20 SYM.CRD. -0.9972098 0.0006724 + 21 SYM.CRD. -0.6959238 0.0003729 + 22 SYM.CRD. -0.4926932 -0.0003386 + 23 SYM.CRD. -1.6620177 -0.0000078 + 24 SYM.CRD. 0.4963592 -0.0003849 + 25 SYM.CRD. -0.0187307 -0.0004590 + 26 SYM.CRD. 0.5578198 0.0000158 + 27 SYM.CRD. 1.6590812 -0.0009796 + 28 SYM.CRD. 0.8555278 -0.0008058 + 29 SYM.CRD. 0.0146679 0.0001051 + 30 SYM.CRD. -0.5482006 0.0002340 + 31 SYM.CRD. 1.0649743 -0.0007531 + 32 SYM.CRD. 0.0144701 -0.0011460 + 33 SYM.CRD. 0.2188339 0.0001038 + 34 SYM.CRD. 0.0867392 -0.0010326 + 35 SYM.CRD. -0.7904928 0.0005500 + 36 SYM.CRD. 0.3657215 -0.0004991 + 37 SYM.CRD. -0.1772078 -0.0011138 + 38 SYM.CRD. 0.2839961 0.0001453 + 39 SYM.CRD. -0.9570419 -0.0008420 + 40 SYM.CRD. -0.0185937 0.0006801 + 41 SYM.CRD. -0.2642417 -0.0001902 + 42 SYM.CRD. -0.3112434 0.0005008 + 43 SYM.CRD. -0.0497533 0.0008501 + 44 SYM.CRD. 0.2919517 0.0007429 + 45 SYM.CRD. 0.4013271 0.0002934 + 46 SYM.CRD. 0.2827983 -0.0008107 + 47 SYM.CRD. 0.1899770 -0.0000666 + 48 SYM.CRD. 3.0305857 0.0000901 + 49 SYM.CRD. 1.8717515 -0.0009275 + 50 SYM.CRD. 0.2649875 0.0006245 + 51 SYM.CRD. 0.8411038 0.0003418 + 52 SYM.CRD. -0.1728726 0.0007677 + 53 SYM.CRD. 0.4175229 0.0007252 + 54 SYM.CRD. -0.4294514 0.0013463 + 55 SYM.CRD. 0.4940264 0.0000465 + 56 SYM.CRD. 0.4208993 0.0000498 + 57 SYM.CRD. 0.3072491 -0.0001020 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0034024 RMS GRADIENT = 0.0009506 + + NSERCH: 5 E= -644.6753318410 GRAD. MAX= 0.0034024 R.M.S.= 0.0009506 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0002029072 + PREDICTED ENERGY CHANGE WAS -0.0001863043 RATIO= 1.089 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.091267 + RADIUS OF STEP TAKEN= 0.09127 CURRENT TRUST RADIUS= 0.10982 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00265408 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000046 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.35234 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926813589 -0.2043109671 0.2758004812 + CARBON 6.0 0.7669672624 2.0611628548 -0.5873890019 + CARBON 6.0 2.8106527497 0.9410139649 -0.0072174450 + CARBON 6.0 2.1426360628 2.0785462261 -0.4395154908 + CARBON 6.0 -3.6217017428 0.9805603834 -0.1291282048 + CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 + CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 + OXYGEN 8.0 0.6447661223 -2.4949756806 0.8870370661 + OXYGEN 8.0 -1.9465708357 1.2006973001 1.5925252211 + OXYGEN 8.0 -1.2972124125 -1.5440922535 0.3554664398 + CARBON 6.0 0.0456590031 -1.5143979716 0.4885387485 + CARBON 6.0 -2.2473541700 1.0526744783 0.4357252808 + OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 + HYDROGEN 1.0 -1.6674800691 -2.3865840812 0.6088082528 + HYDROGEN 1.0 2.5853743674 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220419 -0.9308087159 + HYDROGEN 1.0 3.8755221852 0.9496158555 0.1109248008 + HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 + HYDROGEN 1.0 -3.7346522555 0.0493346151 -0.6679634994 + HYDROGEN 1.0 -4.3501129013 1.0548943413 0.6603320439 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405472 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0226816 1.0703571 + 2 STRETCH 1 6 2.6376250 1.3957711 + 3 STRETCH 1 3 2.6098418 1.3810689 + 4 STRETCH 2 7 2.6122969 1.3823681 + 5 STRETCH 2 4 2.6148191 1.3837028 + 6 STRETCH 2 16 2.0230544 1.0705544 + 7 STRETCH 3 4 2.6233233 1.3882030 + 8 STRETCH 3 17 2.0247234 1.0714376 + 9 STRETCH 4 18 2.0261520 1.0721936 + 10 STRETCH 5 20 2.0347320 1.0767339 + 11 STRETCH 5 12 2.8112436 1.4876462 + 12 STRETCH 5 21 2.0461470 1.0827745 + 13 STRETCH 5 19 2.0442981 1.0817961 + 14 STRETCH 6 11 2.7901273 1.4764719 + 15 STRETCH 6 7 2.6301582 1.3918199 + 16 STRETCH 7 13 2.6273077 1.3903114 + 17 STRETCH 8 11 2.2983783 1.2162495 + 18 STRETCH 9 12 2.2759767 1.2043951 + 19 STRETCH 10 14 1.8037459 0.9545013 + 20 STRETCH 10 11 2.5507056 1.3497754 + 21 STRETCH 12 13 2.5861219 1.3685169 + 22 BEND 1 3 17 2.0952512 120.0490516 + 23 BEND 1 3 4 2.0865669 119.5514799 + 24 BEND 1 6 11 2.0291584 116.2622101 + 25 BEND 1 6 7 2.0633931 118.2237169 + 26 BEND 2 7 13 2.0365610 116.6863487 + 27 BEND 2 4 3 2.0960134 120.0927224 + 28 BEND 2 7 6 2.1109262 120.9471631 + 29 BEND 2 4 18 2.0880011 119.6336522 + 30 BEND 3 1 6 2.1156790 121.2194766 + 31 BEND 3 1 15 2.1095668 120.8692727 + 32 BEND 3 4 18 2.0991691 120.2735297 + 33 BEND 4 3 17 2.1013588 120.3989907 + 34 BEND 4 2 16 2.1202293 121.4801926 + 35 BEND 4 2 7 2.0937728 119.9643475 + 36 BEND 5 12 13 1.9320680 110.6993396 + 37 BEND 5 12 9 2.2160075 126.9678788 + 38 BEND 6 11 8 2.1577685 123.6310276 + 39 BEND 6 7 13 2.1339904 122.2686417 + 40 BEND 6 1 15 2.0579166 117.9099347 + 41 BEND 6 11 10 2.0256412 116.0606896 + 42 BEND 7 13 12 2.1468855 123.0074796 + 43 BEND 7 6 11 2.1905445 125.5089569 + 44 BEND 7 2 16 2.0690956 118.5504467 + 45 BEND 8 11 10 2.0997515 120.3069000 + 46 BEND 9 12 13 2.1350422 122.3289099 + 47 BEND 11 10 14 1.9597105 112.2831409 + 48 BEND 12 5 19 1.9042524 109.1056233 + 49 BEND 12 5 21 1.9164678 109.8055189 + 50 BEND 12 5 20 1.9211598 110.0743466 + 51 BEND 19 5 21 1.8630485 106.7448136 + 52 BEND 19 5 20 1.9326362 110.7318977 + 53 BEND 20 5 21 1.9253610 110.3150600 + 54 TORSION 1 6 7 13 3.0698273 175.8881466 + 55 TORSION 1 3 4 18 3.1413832 179.9879981 + 56 TORSION 1 6 7 2 -0.0068978 -0.3952154 + 57 TORSION 1 3 4 2 -0.0021796 -0.1248841 + 58 TORSION 1 6 11 10 3.1372009 179.7483691 + 59 TORSION 1 6 11 8 0.0030723 0.1760288 + 60 TORSION 2 7 6 11 3.1197520 178.7486255 + 61 TORSION 2 4 3 17 -3.1393856 -179.8735439 + 62 TORSION 2 7 13 12 -1.8233202 -104.4685526 + 63 TORSION 3 1 6 7 0.0036902 0.2114356 + 64 TORSION 3 4 2 16 -3.1281532 -179.2299789 + 65 TORSION 3 4 2 7 -0.0009845 -0.0564097 + 66 TORSION 3 1 6 11 -3.1243386 -179.0114159 + 67 TORSION 4 2 7 13 -3.0745834 -176.1606547 + 68 TORSION 4 3 1 15 -3.1333729 -179.5290419 + 69 TORSION 4 2 7 6 0.0056255 0.3223176 + 70 TORSION 4 3 1 6 0.0007834 0.0448830 + 71 TORSION 5 12 13 7 -3.0837390 -176.6852300 + 72 TORSION 6 11 10 14 -3.1287025 -179.2614510 + 73 TORSION 6 7 13 12 1.3805348 79.0988178 + 74 TORSION 6 7 2 16 3.1332142 179.5199512 + 75 TORSION 6 1 3 17 3.1380049 179.7944354 + 76 TORSION 7 6 11 10 0.0102899 0.5895662 + 77 TORSION 7 6 11 8 -3.1238387 -178.9827741 + 78 TORSION 7 2 4 18 3.1386506 179.8314323 + 79 TORSION 7 6 1 15 3.1380598 179.7975806 + 80 TORSION 7 13 12 9 0.0695414 3.9844308 + 81 TORSION 8 11 10 14 0.0056916 0.3261037 + 82 TORSION 9 12 5 19 -2.1503361 -123.2051804 + 83 TORSION 9 12 5 21 2.0966080 120.1267905 + 84 TORSION 9 12 5 20 -0.0262976 -1.5067422 + 85 TORSION 11 6 1 15 0.0100309 0.5747291 + 86 TORSION 11 6 7 13 -0.0867082 -4.9680125 + 87 TORSION 13 12 5 19 1.0036176 57.5030536 + 88 TORSION 13 12 5 21 -1.0326236 -59.1649756 + 89 TORSION 13 12 5 20 3.1276561 179.2014918 + 90 TORSION 13 7 2 16 0.0530053 3.0369789 + 91 TORSION 15 1 3 17 0.0038486 0.2205106 + 92 TORSION 16 2 4 18 0.0114819 0.6578631 + 93 TORSION 17 3 4 18 0.0041772 0.2393383 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7631478 * 1.3810689 * 2.3928246 * 5.8499625 + 2 CARB 2.7631478 * 0.0000000 2.4016625 * 1.3837028 * 4.5429198 + 3 CARB 1.3810689 * 2.4016625 * 0.0000000 1.3882030 * 6.4336312 + 4 CARB 2.3928246 * 1.3837028 * 1.3882030 * 0.0000000 5.8761810 + 5 CARB 5.8499625 4.5429198 6.4336312 5.8761810 0.0000000 + 6 CARB 1.3957711 * 2.4139046 * 2.4194638 * 2.7892261 * 4.5032626 + 7 CARB 2.3922311 * 1.3823681 * 2.7701904 * 2.3950573 * 3.6833588 + 8 OXYG 2.7779873 * 4.7903302 4.1589399 4.9920395 5.5959531 + 9 OXYG 4.4747481 3.5854869 5.0257127 4.6498840 2.4121804 * + 10 OXYG 3.6459211 4.2600092 4.8147532 5.0584645 3.4658265 + 11 CARB 2.4396488 * 3.8029648 3.7309533 4.2623756 4.4783774 + 12 CARB 4.5212273 3.3391534 5.0785924 4.5924366 1.4876462 * + 13 OXYG 3.6859135 2.3601274 * 4.1574664 3.6373254 2.3505622 * + 14 HYDR 4.3602780 5.2095945 5.6130268 5.9626635 3.9624733 + 15 HYDR 1.0703571 * 3.8333123 2.1377385 * 3.3703218 6.5860808 + 16 HYDR 3.8334031 1.0705544 * 3.3811839 2.1465860 * 4.3876833 + 17 HYDR 2.1300827 * 3.3743581 1.0714376 * 2.1401782 * 7.5011299 + 18 HYDR 3.3670807 2.1287013 * 2.1394904 * 1.0721936 * 6.6390666 + 19 HYDR 5.9087091 4.9313815 6.6387269 6.2219295 1.0817961 * + 20 HYDR 6.5759456 5.3622657 7.1927155 6.6643317 1.0767339 * + 21 HYDR 6.2848664 4.5482025 6.6815695 5.9292841 1.0827745 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957711 * 2.3922311 * 2.7779873 * 4.4747481 3.6459211 + 2 CARB 2.4139046 * 1.3823681 * 4.7903302 3.5854869 4.2600092 + 3 CARB 2.4194638 * 2.7701904 * 4.1589399 5.0257127 4.8147532 + 4 CARB 2.7892261 * 2.3950573 * 4.9920395 4.6498840 5.0584645 + 5 CARB 4.5032626 3.6833588 5.5959531 2.4121804 * 3.4658265 + 6 CARB 0.0000000 1.3918199 * 2.3766293 * 3.3517013 2.3985248 * + 7 CARB 1.3918199 * 0.0000000 3.6546056 2.7749678 * 2.8789952 * + 8 OXYG 2.3766293 * 3.6546056 0.0000000 4.5684505 2.2266628 * + 9 OXYG 3.3517013 2.7749678 * 4.5684505 0.0000000 3.0799108 + 10 OXYG 2.3985248 * 2.8789952 * 2.2266628 * 3.0799108 0.0000000 + 11 CARB 1.4764719 * 2.5503577 * 1.2162495 * 3.5439396 1.3497754 * + 12 CARB 3.2371621 2.4246138 * 4.5993330 1.2043951 * 2.7662987 * + 13 OXYG 2.4364623 * 1.3903114 * 4.2088532 2.2552800 * 2.6474537 * + 14 HYDR 3.2331589 3.8302685 2.3314464 * 3.7301714 0.9545013 * + 15 HYDR 2.1195398 * 3.3535758 2.4103787 * 5.1711135 3.9177270 + 16 HYDR 3.3711954 2.1146187 * 5.7285803 3.7509504 4.8920858 + 17 HYDR 3.3873340 3.8416207 4.7859530 6.0128985 5.7476573 + 18 HYDR 3.8613974 3.3641208 6.0405250 5.4509758 6.1102989 + 19 HYDR 4.5205388 3.9045468 5.2981928 3.1036560 3.0866699 + 20 HYDR 5.2446805 4.5137892 6.1320297 2.5821032 * 4.0209297 + 21 HYDR 5.0015350 3.9562805 6.3800692 3.0980755 4.3089924 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4396488 * 4.5212273 3.6859135 4.3602780 1.0703571 * + 2 CARB 3.8029648 3.3391534 2.3601274 * 5.2095945 3.8333123 + 3 CARB 3.7309533 5.0785924 4.1574664 5.6130268 2.1377385 * + 4 CARB 4.2623756 4.5924366 3.6373254 5.9626635 3.3703218 + 5 CARB 4.4783774 1.4876462 * 2.3505622 * 3.9624733 6.5860808 + 6 CARB 1.4764719 * 3.2371621 2.4364623 * 3.2331589 2.1195398 * + 7 CARB 2.5503577 * 2.4246138 * 1.3903114 * 3.8302685 3.3535758 + 8 OXYG 1.2162495 * 4.5993330 4.2088532 2.3314464 * 2.4103787 * + 9 OXYG 3.5439396 1.2043951 * 2.2552800 * 3.7301714 5.1711135 + 10 OXYG 1.3497754 * 2.7662987 * 2.6474537 * 0.9545013 * 3.9177270 + 11 CARB 0.0000000 3.4424642 2.9935615 * 1.9261409 * 2.5780146 * + 12 CARB 3.4424642 0.0000000 1.3685169 * 3.4920927 5.2899271 + 13 OXYG 2.9935615 * 1.3685169 * 0.0000000 3.5440469 4.5481255 + 14 HYDR 1.9261409 * 3.4920927 3.5440469 0.0000000 4.4458531 + 15 HYDR 2.5780146 * 5.2899271 4.5481255 4.4458531 0.0000000 + 16 HYDR 4.6613245 3.3913838 2.5370887 * 5.8439374 4.9034119 + 17 HYDR 4.5696617 6.1323512 5.2286731 6.4886818 2.4667797 * + 18 HYDR 5.3343754 5.4092745 4.4871234 7.0233277 4.2629891 + 19 HYDR 4.2512951 2.1063892 * 2.5856089 * 3.4405010 6.5494790 + 20 HYDR 5.0944663 2.1147216 * 3.2757791 4.3638226 7.2599793 + 21 HYDR 5.2095980 2.1159045 * 2.6090426 * 4.8843568 7.1203111 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8334031 2.1300827 * 3.3670807 5.9087091 6.5759456 + 2 CARB 1.0705544 * 3.3743581 2.1287013 * 4.9313815 5.3622657 + 3 CARB 3.3811839 1.0714376 * 2.1394904 * 6.6387269 7.1927155 + 4 CARB 2.1465860 * 2.1401782 * 1.0721936 * 6.2219295 6.6643317 + 5 CARB 4.3876833 7.5011299 6.6390666 1.0817961 * 1.0767339 * + 6 CARB 3.3711954 3.3873340 3.8613974 4.5205388 5.2446805 + 7 CARB 2.1146187 * 3.8416207 3.3641208 3.9045468 4.5137892 + 8 OXYG 5.7285803 4.7859530 6.0405250 5.2981928 6.1320297 + 9 OXYG 3.7509504 6.0128985 5.4509758 3.1036560 2.5821032 * + 10 OXYG 4.8920858 5.7476573 6.1102989 3.0866699 4.0209297 + 11 CARB 4.6613245 4.5696617 5.3343754 4.2512951 5.0944663 + 12 CARB 3.3913838 6.1323512 5.4092745 2.1063892 * 2.1147216 * + 13 OXYG 2.5370887 * 5.2286731 4.4871234 2.5856089 * 3.2757791 + 14 HYDR 5.8439374 6.4886818 7.0233277 3.4405010 4.3638226 + 15 HYDR 4.9034119 2.4667797 * 4.2629891 6.5494790 7.2599793 + 16 HYDR 0.0000000 4.2730754 2.4729945 * 4.9034355 5.1962082 + 17 HYDR 4.2730754 0.0000000 2.4708975 * 7.7027221 8.2446349 + 18 HYDR 2.4729945 * 2.4708975 * 0.0000000 7.0577067 7.4145053 + 19 HYDR 4.9034355 7.7027221 7.0577067 0.0000000 1.7760381 * + 20 HYDR 5.1962082 8.2446349 7.4145053 1.7760381 * 0.0000000 + 21 HYDR 4.1571177 7.7446646 6.5660947 1.7371334 * 1.7723679 * + + 21 HYDR + + 1 CARB 6.2848664 + 2 CARB 4.5482025 + 3 CARB 6.6815695 + 4 CARB 5.9292841 + 5 CARB 1.0827745 * + 6 CARB 5.0015350 + 7 CARB 3.9562805 + 8 OXYG 6.3800692 + 9 OXYG 3.0980755 + 10 OXYG 4.3089924 + 11 CARB 5.2095980 + 12 CARB 2.1159045 * + 13 OXYG 2.6090426 * + 14 HYDR 4.8843568 + 15 HYDR 7.1203111 + 16 HYDR 4.1571177 + 17 HYDR 7.7446646 + 18 HYDR 6.5660947 + 19 HYDR 1.7371334 * + 20 HYDR 1.7723679 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.5 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.6 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.5 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.6 SECONDS, CPU UTILIZATION IS 99.88% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6722478621 -644.6722478621 0.016489470 0.006877126 0.000000000 0.000000000 26050100 591308 + 2 1 0 -644.6750829045 -0.0028350424 0.008473055 0.002492644 0.000000000 0.000000000 24786909 698065 + 3 2 0 -644.6754236130 -0.0003407085 0.000973961 0.000514570 0.000000000 0.000000000 24083275 723184 + 4 3 0 -644.6754331060 -0.0000094930 0.000746574 0.000202627 0.000000000 0.000000000 22843769 760012 + 5 4 0 -644.6754364921 -0.0000033861 0.000223367 0.000062796 0.000000000 0.000000000 22210602 779159 + 6 5 0 -644.6754368477 -0.0000003556 0.000183421 0.000031261 0.000000000 0.000000000 20914742 812249 + 7 6 0 -644.6754369272 -0.0000000795 0.000051479 0.000010298 0.000000000 0.000000000 20219117 830415 + 8 7 0 -644.6754369391 -0.0000000120 0.000015913 0.000004637 0.000000000 0.000000000 18671786 866287 + 9 8 0 -644.6754369415 -0.0000000023 0.000010387 0.000002085 0.000000000 0.000000000 17849095 885114 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6754369415 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.58 TOTAL CPU TIME = 116.1 ( 1.9 MIN) + TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 99.88% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 116.3 ( 1.9 MIN) + TOTAL WALL CLOCK TIME= 116.4 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.17 TOTAL CPU TIME = 119.4 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.88% + + NSERCH= 6 ENERGY= -644.6754369 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006660 0.0001527 -0.0008104 + 2 CARBON 6.0 0.0006011 0.0004318 0.0011737 + 3 CARBON 6.0 -0.0001754 -0.0003178 -0.0000344 + 4 CARBON 6.0 -0.0003039 0.0000828 -0.0000134 + 5 CARBON 6.0 -0.0014421 0.0003645 0.0035837 + 6 CARBON 6.0 0.0002852 0.0007028 -0.0006575 + 7 CARBON 6.0 0.0006714 0.0008742 0.0004542 + 8 OXYGEN 8.0 0.0003102 -0.0001197 0.0010215 + 9 OXYGEN 8.0 -0.0001224 -0.0014221 -0.0013832 + 10 OXYGEN 8.0 -0.0007853 0.0010659 0.0007889 + 11 CARBON 6.0 -0.0001171 -0.0002889 -0.0009238 + 12 CARBON 6.0 0.0007735 0.0025316 0.0001976 + 13 OXYGEN 8.0 -0.0006579 -0.0037322 0.0002265 + 14 HYDROGEN 1.0 0.0000635 0.0000839 -0.0005203 + 15 HYDROGEN 1.0 -0.0004448 0.0000415 0.0000432 + 16 HYDROGEN 1.0 -0.0001703 -0.0002359 -0.0000965 + 17 HYDROGEN 1.0 -0.0001312 0.0000980 0.0001176 + 18 HYDROGEN 1.0 -0.0001000 -0.0001066 -0.0000987 + 19 HYDROGEN 1.0 0.0004231 0.0006929 -0.0015734 + 20 HYDROGEN 1.0 0.0002918 -0.0000503 -0.0002468 + 21 HYDROGEN 1.0 0.0003645 -0.0008492 -0.0012486 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2668672 -0.0034593 + 2 SYM.CRD. 0.4845109 0.0005122 + 3 SYM.CRD. 0.5767026 -0.0025694 + 4 SYM.CRD. 0.6814567 -0.0007587 + 5 SYM.CRD. 2.5156192 0.0012078 + 6 SYM.CRD. -0.5369498 0.0001445 + 7 SYM.CRD. 3.8196118 -0.0014715 + 8 SYM.CRD. 0.9395991 0.0007715 + 9 SYM.CRD. 1.4219964 0.0003262 + 10 SYM.CRD. 0.8737591 0.0002825 + 11 SYM.CRD. 0.0629598 0.0000837 + 12 SYM.CRD. 1.2657838 0.0006356 + 13 SYM.CRD. -2.0699574 0.0001117 + 14 SYM.CRD. 0.3189756 -0.0000986 + 15 SYM.CRD. 1.4730780 -0.0005541 + 16 SYM.CRD. 1.6117292 -0.0002672 + 17 SYM.CRD. -0.2554179 0.0005581 + 18 SYM.CRD. 0.2479667 -0.0001691 + 19 SYM.CRD. 1.0538612 0.0009135 + 20 SYM.CRD. -1.3088215 0.0001164 + 21 SYM.CRD. -0.8121158 0.0006550 + 22 SYM.CRD. -1.6181643 -0.0003761 + 23 SYM.CRD. -1.3078433 0.0001768 + 24 SYM.CRD. 0.3752297 -0.0002566 + 25 SYM.CRD. -0.0506649 -0.0012238 + 26 SYM.CRD. 0.5537801 0.0000974 + 27 SYM.CRD. 1.1181319 -0.0004990 + 28 SYM.CRD. 0.8938939 0.0003297 + 29 SYM.CRD. 0.0218123 -0.0014178 + 30 SYM.CRD. -0.3028532 -0.0006381 + 31 SYM.CRD. 1.0193574 0.0000480 + 32 SYM.CRD. -0.0591554 -0.0004382 + 33 SYM.CRD. 0.2501966 0.0000074 + 34 SYM.CRD. 0.0537641 -0.0002188 + 35 SYM.CRD. -0.7623262 -0.0004005 + 36 SYM.CRD. 0.3588058 -0.0002354 + 37 SYM.CRD. -0.2101056 -0.0006256 + 38 SYM.CRD. 0.2291109 0.0005020 + 39 SYM.CRD. -0.3415118 -0.0013809 + 40 SYM.CRD. 0.2762924 -0.0001005 + 41 SYM.CRD. -0.1142422 0.0002246 + 42 SYM.CRD. -1.0355636 0.0000450 + 43 SYM.CRD. -0.1293584 0.0006841 + 44 SYM.CRD. 0.3251377 0.0002227 + 45 SYM.CRD. 0.4071551 0.0001859 + 46 SYM.CRD. 0.2563501 0.0002083 + 47 SYM.CRD. 0.2128795 -0.0002205 + 48 SYM.CRD. 2.8199431 -0.0004771 + 49 SYM.CRD. 1.8365760 -0.0011934 + 50 SYM.CRD. 0.0438207 0.0001426 + 51 SYM.CRD. 0.2578699 0.0007441 + 52 SYM.CRD. -0.1863939 0.0005594 + 53 SYM.CRD. 0.5870756 0.0014680 + 54 SYM.CRD. -0.3931817 0.0013023 + 55 SYM.CRD. -0.7234154 0.0000538 + 56 SYM.CRD. 0.3847518 -0.0002172 + 57 SYM.CRD. 0.0625206 -0.0000677 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0037320 RMS GRADIENT = 0.0009512 + + NSERCH: 6 E= -644.6754369415 GRAD. MAX= 0.0037320 R.M.S.= 0.0009512 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001051005 + PREDICTED ENERGY CHANGE WAS -0.0001507098 RATIO= 0.697 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.019684 + RADIUS OF STEP TAKEN= 0.01968 CURRENT TRUST RADIUS= 0.09127 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008158 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0910055657 -0.2052847273 0.2774324005 + CARBON 6.0 0.7654123270 2.0592482918 -0.5875999944 + CARBON 6.0 2.8091350658 0.9402356309 -0.0054055497 + CARBON 6.0 2.1413561120 2.0771456727 -0.4388583782 + CARBON 6.0 -3.6247997608 0.9885257473 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042427 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855923 + OXYGEN 8.0 0.6558729938 -2.4979710707 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630716 1.5938734596 + OXYGEN 8.0 -1.2916983255 -1.5624393799 0.3526805811 + CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 + CARBON 6.0 -2.2511578951 1.0621238477 0.4364406253 + OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 + HYDROGEN 1.0 -1.6536087756 -2.4086919449 0.6056470674 + HYDROGEN 1.0 2.5860847038 -1.0908210253 0.6190877227 + HYDROGEN 1.0 0.2305178663 2.9206076414 -0.9311848991 + HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845530 + HYDROGEN 1.0 2.6874884455 2.9726706871 -0.6615054985 + HYDROGEN 1.0 -3.7402121358 0.0525277904 -0.6596381599 + HYDROGEN 1.0 -4.3531896494 1.0690848673 0.6593929683 + HYDROGEN 1.0 -3.7672737542 1.7825005920 -0.8520803649 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0229834 1.0705168 + 2 STRETCH 1 6 2.6378507 1.3958906 + 3 STRETCH 1 3 2.6102337 1.3812763 + 4 STRETCH 2 7 2.6123925 1.3824187 + 5 STRETCH 2 4 2.6155239 1.3840758 + 6 STRETCH 2 16 2.0230685 1.0705618 + 7 STRETCH 3 4 2.6228243 1.3879389 + 8 STRETCH 3 17 2.0248947 1.0715282 + 9 STRETCH 4 18 2.0263268 1.0722860 + 10 STRETCH 5 20 2.0357238 1.0772587 + 11 STRETCH 5 12 2.8114280 1.4877437 + 12 STRETCH 5 21 2.0456381 1.0825052 + 13 STRETCH 5 19 2.0438112 1.0815384 + 14 STRETCH 6 11 2.7901830 1.4765014 + 15 STRETCH 6 7 2.6322474 1.3929255 + 16 STRETCH 7 13 2.6278712 1.3906097 + 17 STRETCH 8 11 2.2980139 1.2160567 + 18 STRETCH 9 12 2.2782213 1.2055829 + 19 STRETCH 10 14 1.8037874 0.9545232 + 20 STRETCH 10 11 2.5503726 1.3495992 + 21 STRETCH 12 13 2.5883862 1.3697151 + 22 BEND 1 3 17 2.0950399 120.0369428 + 23 BEND 1 3 4 2.0864838 119.5467160 + 24 BEND 1 6 11 2.0252985 116.0410576 + 25 BEND 1 6 7 2.0624813 118.1714747 + 26 BEND 2 7 13 2.0341552 116.5485053 + 27 BEND 2 4 3 2.0958652 120.0842324 + 28 BEND 2 7 6 2.1106560 120.9316828 + 29 BEND 2 4 18 2.0884110 119.6571387 + 30 BEND 3 1 6 2.1165743 121.2707765 + 31 BEND 3 1 15 2.1070629 120.7258102 + 32 BEND 3 4 18 2.0989080 120.2585692 + 33 BEND 4 3 17 2.1016555 120.4159915 + 34 BEND 4 2 16 2.1185719 121.3852280 + 35 BEND 4 2 7 2.0943005 119.9945822 + 36 BEND 5 12 13 1.9312352 110.6516252 + 37 BEND 5 12 9 2.2157934 126.9556098 + 38 BEND 6 11 8 2.1565101 123.5589293 + 39 BEND 6 7 13 2.1366985 122.4238054 + 40 BEND 6 1 15 2.0595314 118.0024580 + 41 BEND 6 11 10 2.0289841 116.2522257 + 42 BEND 7 13 12 2.1484567 123.0975027 + 43 BEND 7 6 11 2.1953325 125.7832883 + 44 BEND 7 2 16 2.0702427 118.6161667 + 45 BEND 8 11 10 2.0976835 120.1884103 + 46 BEND 9 12 13 2.1360693 122.3877533 + 47 BEND 11 10 14 1.9584198 112.2091905 + 48 BEND 12 5 19 1.9047553 109.1344388 + 49 BEND 12 5 21 1.9168894 109.8296703 + 50 BEND 12 5 20 1.9192397 109.9643368 + 51 BEND 19 5 21 1.8694808 107.1133608 + 52 BEND 19 5 20 1.9298309 110.5711674 + 53 BEND 20 5 21 1.9229766 110.1784461 + 54 TORSION 1 6 7 13 3.0724600 176.0389908 + 55 TORSION 1 3 4 18 3.1414340 179.9909082 + 56 TORSION 1 6 7 2 -0.0047891 -0.2743928 + 57 TORSION 1 3 4 2 -0.0017152 -0.0982754 + 58 TORSION 1 6 11 10 3.1406610 179.9466218 + 59 TORSION 1 6 11 8 0.0032574 0.1866365 + 60 TORSION 2 7 6 11 3.1232653 178.9499197 + 61 TORSION 2 4 3 17 -3.1395549 -179.8832447 + 62 TORSION 2 7 13 12 -1.8195243 -104.2510607 + 63 TORSION 3 1 6 7 0.0025186 0.1443032 + 64 TORSION 3 4 2 16 -3.1292061 -179.2903024 + 65 TORSION 3 4 2 7 -0.0005261 -0.0301456 + 66 TORSION 3 1 6 11 -3.1268505 -179.1553350 + 67 TORSION 4 2 7 13 -3.0770319 -176.3009409 + 68 TORSION 4 3 1 15 -3.1345739 -179.5978538 + 69 TORSION 4 2 7 6 0.0038506 0.2206235 + 70 TORSION 4 3 1 6 0.0006882 0.0394333 + 71 TORSION 5 12 13 7 -3.0805665 -176.5034607 + 72 TORSION 6 11 10 14 -3.1291863 -179.2891678 + 73 TORSION 6 7 13 12 1.3837634 79.2838009 + 74 TORSION 6 7 2 16 3.1328860 179.5011456 + 75 TORSION 6 1 3 17 3.1385423 179.8252299 + 76 TORSION 7 6 11 10 0.0123514 0.7076827 + 77 TORSION 7 6 11 8 -3.1250522 -179.0523026 + 78 TORSION 7 2 4 18 3.1395194 179.8812088 + 79 TORSION 7 6 1 15 3.1379478 179.7911644 + 80 TORSION 7 13 12 9 0.0743271 4.2586269 + 81 TORSION 8 11 10 14 0.0083678 0.4794418 + 82 TORSION 9 12 5 19 -2.1467877 -123.0018726 + 83 TORSION 9 12 5 21 2.0918605 119.8547763 + 84 TORSION 9 12 5 20 -0.0271089 -1.5532270 + 85 TORSION 11 6 1 15 0.0085788 0.4915262 + 86 TORSION 11 6 7 13 -0.0826710 -4.7366967 + 87 TORSION 13 12 5 19 1.0088607 57.8034585 + 88 TORSION 13 12 5 21 -1.0356765 -59.3398926 + 89 TORSION 13 12 5 20 3.1285394 179.2521040 + 90 TORSION 13 7 2 16 0.0520035 2.9795811 + 91 TORSION 15 1 3 17 0.0032802 0.1879427 + 92 TORSION 16 2 4 18 0.0108394 0.6210520 + 93 TORSION 17 3 4 18 0.0035943 0.2059389 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628949 * 1.3812763 * 2.3927173 * 5.8533556 + 2 CARB 2.7628949 * 0.0000000 2.4016541 * 1.3840758 * 4.5419853 + 3 CARB 1.3812763 * 2.4016541 * 0.0000000 1.3879389 * 6.4353260 + 4 CARB 2.3927173 * 1.3840758 * 1.3879389 * 0.0000000 5.8761315 + 5 CARB 5.8533556 4.5419853 6.4353260 5.8761315 0.0000000 + 6 CARB 1.3958906 * 2.4147269 * 2.4203583 * 2.7903352 * 4.5076020 + 7 CARB 2.3926291 * 1.3824187 * 2.7709102 * 2.3957892 * 3.6844782 + 8 OXYG 2.7720304 * 4.7902367 4.1532103 4.9888646 5.6132664 + 9 OXYG 4.4837335 3.5848041 5.0301802 4.6503258 2.4131764 * + 10 OXYG 3.6455749 4.2699477 4.8175141 5.0654690 3.4905517 + 11 CARB 2.4368458 * 3.8056912 3.7295354 4.2631706 4.4928564 + 12 CARB 4.5261453 3.3380552 5.0810087 4.5924500 1.4877437 * + 13 OXYG 3.6878622 2.3586722 * 4.1584344 3.6370735 2.3509345 * + 14 HYDR 4.3571625 5.2190029 5.6129122 5.9678714 3.9960157 + 15 HYDR 1.0705168 * 3.8332597 2.1365707 * 3.3694282 6.5924342 + 16 HYDR 3.8331936 1.0705618 * 3.3805632 2.1459535 * 4.3861149 + 17 HYDR 2.1302173 * 3.3746247 1.0715282 * 2.1401930 * 7.5028846 + 18 HYDR 3.3670160 2.1293612 * 2.1391721 * 1.0722860 * 6.6380801 + 19 HYDR 5.9116553 4.9328256 6.6415355 6.2242001 1.0815384 * + 20 HYDR 6.5800884 5.3605505 7.1942654 6.6634426 1.0772587 * + 21 HYDR 6.2886029 4.5488221 6.6839675 5.9303857 1.0825052 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958906 * 2.3926291 * 2.7720304 * 4.4837335 3.6455749 + 2 CARB 2.4147269 * 1.3824187 * 4.7902367 3.5848041 4.2699477 + 3 CARB 2.4203583 * 2.7709102 * 4.1532103 5.0301802 4.8175141 + 4 CARB 2.7903352 * 2.3957892 * 4.9888646 4.6503258 5.0654690 + 5 CARB 4.5076020 3.6844782 5.6132664 2.4131764 * 3.4905517 + 6 CARB 0.0000000 1.3929255 * 2.3756988 * 3.3634555 2.4008951 * + 7 CARB 1.3929255 * 0.0000000 3.6570772 2.7799103 * 2.8890889 * + 8 OXYG 2.3756988 * 3.6570772 0.0000000 4.5947626 2.2250257 * + 9 OXYG 3.3634555 2.7799103 * 4.5947626 0.0000000 3.1155377 + 10 OXYG 2.4008951 * 2.8890889 * 2.2250257 * 3.1155377 0.0000000 + 11 CARB 1.4765014 * 2.5544937 * 1.2160567 * 3.5684167 1.3495992 * + 12 CARB 3.2439230 2.4269609 * 4.6179617 1.2055829 * 2.7956950 * + 13 OXYG 2.4395092 * 1.3906097 * 4.2184843 2.2580037 * 2.6660066 * + 14 HYDR 3.2343154 3.8400444 2.3279292 * 3.7706102 0.9545232 * + 15 HYDR 2.1207818 * 3.3550187 2.4033434 * 5.1840138 3.9154307 + 16 HYDR 3.3726164 2.1153750 * 5.7303972 3.7467893 4.9054218 + 17 HYDR 3.3880385 3.8424298 4.7781155 6.0171647 5.7487340 + 18 HYDR 3.8626007 3.3649606 6.0369288 5.4488975 6.1179837 + 19 HYDR 4.5233892 3.9061750 5.3116821 3.1039005 3.1029225 + 20 HYDR 5.2500433 4.5149637 6.1534643 2.5809562 * 4.0486691 + 21 HYDR 5.0063651 3.9587512 6.3954082 3.0978866 4.3322680 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4368458 * 4.5261453 3.6878622 4.3571625 1.0705168 * + 2 CARB 3.8056912 3.3380552 2.3586722 * 5.2190029 3.8332597 + 3 CARB 3.7295354 5.0810087 4.1584344 5.6129122 2.1365707 * + 4 CARB 4.2631706 4.5924500 3.6370735 5.9678714 3.3694282 + 5 CARB 4.4928564 1.4877437 * 2.3509345 * 3.9960157 6.5924342 + 6 CARB 1.4765014 * 3.2439230 2.4395092 * 3.2343154 2.1207818 * + 7 CARB 2.5544937 * 2.4269609 * 1.3906097 * 3.8400444 3.3550187 + 8 OXYG 1.2160567 * 4.6179617 4.2184843 2.3279292 * 2.4033434 * + 9 OXYG 3.5684167 1.2055829 * 2.2580037 * 3.7706102 5.1840138 + 10 OXYG 1.3495992 * 2.7956950 * 2.6660066 * 0.9545232 * 3.9154307 + 11 CARB 0.0000000 3.4599620 3.0035754 1.9252018 * 2.5751365 * + 12 CARB 3.4599620 0.0000000 1.3697151 * 3.5259407 5.2978720 + 13 OXYG 3.0035754 1.3697151 * 0.0000000 3.5644291 4.5520702 + 14 HYDR 1.9252018 * 3.5259407 3.5644291 0.0000000 4.4398159 + 15 HYDR 2.5751365 * 5.2978720 4.5520702 4.4398159 0.0000000 + 16 HYDR 4.6659065 3.3886688 2.5356335 * 5.8577487 4.9034274 + 17 HYDR 4.5670126 6.1347438 5.2297348 6.4860895 2.4646109 * + 18 HYDR 5.3352309 5.4079481 4.4864667 7.0292151 4.2617094 + 19 HYDR 4.2615321 2.1066455 * 2.5881232 * 3.4659000 6.5547249 + 20 HYDR 5.1116626 2.1138339 * 3.2760413 4.4029033 7.2677608 + 21 HYDR 5.2231507 2.1160899 * 2.6105548 * 4.9151443 7.1263929 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8331936 2.1302173 * 3.3670160 5.9116553 6.5800884 + 2 CARB 1.0705618 * 3.3746247 2.1293612 * 4.9328256 5.3605505 + 3 CARB 3.3805632 1.0715282 * 2.1391721 * 6.6415355 7.1942654 + 4 CARB 2.1459535 * 2.1401930 * 1.0722860 * 6.2242001 6.6634426 + 5 CARB 4.3861149 7.5028846 6.6380801 1.0815384 * 1.0772587 * + 6 CARB 3.3726164 3.3880385 3.8626007 4.5233892 5.2500433 + 7 CARB 2.1153750 * 3.8424298 3.3649606 3.9061750 4.5149637 + 8 OXYG 5.7303972 4.7781155 6.0369288 5.3116821 6.1534643 + 9 OXYG 3.7467893 6.0171647 5.4488975 3.1039005 2.5809562 * + 10 OXYG 4.9054218 5.7487340 6.1179837 3.1029225 4.0486691 + 11 CARB 4.6659065 4.5670126 5.3352309 4.2615321 5.1116626 + 12 CARB 3.3886688 6.1347438 5.4079481 2.1066455 * 2.1138339 * + 13 OXYG 2.5356335 * 5.2297348 4.4864667 2.5881232 * 3.2760413 + 14 HYDR 5.8577487 6.4860895 7.0292151 3.4659000 4.4029033 + 15 HYDR 4.9034274 2.4646109 * 4.2617094 6.5547249 7.2677608 + 16 HYDR 0.0000000 4.2725348 2.4722747 * 4.9057432 5.1931156 + 17 HYDR 4.2725348 0.0000000 2.4707578 * 7.7056698 8.2461907 + 18 HYDR 2.4722747 * 2.4707578 * 0.0000000 7.0599273 7.4121225 + 19 HYDR 4.9057432 7.7056698 7.0599273 0.0000000 1.7745345 * + 20 HYDR 5.1931156 8.2461907 7.4121225 1.7745345 * 0.0000000 + 21 HYDR 4.1573890 7.7470464 6.5663368 1.7408539 * 1.7711045 * + + 21 HYDR + + 1 CARB 6.2886029 + 2 CARB 4.5488221 + 3 CARB 6.6839675 + 4 CARB 5.9303857 + 5 CARB 1.0825052 * + 6 CARB 5.0063651 + 7 CARB 3.9587512 + 8 OXYG 6.3954082 + 9 OXYG 3.0978866 + 10 OXYG 4.3322680 + 11 CARB 5.2231507 + 12 CARB 2.1160899 * + 13 OXYG 2.6105548 * + 14 HYDR 4.9151443 + 15 HYDR 7.1263929 + 16 HYDR 4.1573890 + 17 HYDR 7.7470464 + 18 HYDR 6.5663368 + 19 HYDR 1.7408539 * + 20 HYDR 1.7711045 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 119.5 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 119.5 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.89% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6753671283 -644.6753671283 0.002724638 0.001046713 0.000000000 0.000000000 25999808 592518 + 2 1 0 -644.6754881243 -0.0001209960 0.001396493 0.000390202 0.000000000 0.000000000 23714159 734774 + 3 2 0 -644.6755004277 -0.0000123034 0.000225944 0.000081500 0.000000000 0.000000000 22565064 767900 + 4 3 0 -644.6755007685 -0.0000003408 0.000119648 0.000036266 0.000000000 0.000000000 21000148 807847 + 5 4 0 -644.6755008789 -0.0000001104 0.000042712 0.000011813 0.000000000 0.000000000 20217316 829167 + 6 5 0 -644.6755008915 -0.0000000126 0.000025257 0.000004668 0.000000000 0.000000000 18678146 865206 + 7 6 0 -644.6755008941 -0.0000000026 0.000009002 0.000002462 0.000000000 0.000000000 17938280 883270 + 8 7 0 -644.6755008938 0.0000000003 0.000002915 0.000000860 0.000000000 0.000000000 16343824 917261 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6755008938 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.53 TOTAL CPU TIME = 130.0 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 130.2 SECONDS, CPU UTILIZATION IS 99.89% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 130.2 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 130.4 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.21 TOTAL CPU TIME = 133.4 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% + + NSERCH= 7 ENERGY= -644.6755009 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001923 -0.0001479 -0.0006361 + 2 CARBON 6.0 0.0000235 0.0003945 0.0009276 + 3 CARBON 6.0 -0.0000632 -0.0002238 -0.0000361 + 4 CARBON 6.0 -0.0001322 0.0000587 0.0000273 + 5 CARBON 6.0 -0.0009711 0.0003186 0.0021938 + 6 CARBON 6.0 0.0002744 0.0001482 -0.0005773 + 7 CARBON 6.0 0.0005775 0.0009861 0.0002362 + 8 OXYGEN 8.0 -0.0000933 0.0002680 0.0006472 + 9 OXYGEN 8.0 0.0000922 -0.0007806 0.0009434 + 10 OXYGEN 8.0 -0.0005454 -0.0001609 0.0007826 + 11 CARBON 6.0 0.0003931 -0.0002267 -0.0005032 + 12 CARBON 6.0 -0.0002484 0.0022062 -0.0009593 + 13 OXYGEN 8.0 -0.0002064 -0.0026905 -0.0007465 + 14 HYDROGEN 1.0 0.0001749 0.0000363 -0.0004255 + 15 HYDROGEN 1.0 -0.0000928 0.0000239 0.0000717 + 16 HYDROGEN 1.0 -0.0000009 -0.0000989 -0.0001016 + 17 HYDROGEN 1.0 -0.0000567 0.0000856 0.0001025 + 18 HYDROGEN 1.0 0.0000030 -0.0000803 -0.0000715 + 19 HYDROGEN 1.0 0.0003203 0.0004920 -0.0010306 + 20 HYDROGEN 1.0 0.0000993 -0.0000528 -0.0000745 + 21 HYDROGEN 1.0 0.0002597 -0.0005554 -0.0007700 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2707018 0.0015889 + 2 SYM.CRD. 0.4830022 0.0004355 + 3 SYM.CRD. 0.5809989 -0.0002164 + 4 SYM.CRD. 0.6848253 -0.0005624 + 5 SYM.CRD. 2.5156745 0.0001152 + 6 SYM.CRD. -0.5359612 -0.0001484 + 7 SYM.CRD. 3.8224386 -0.0001297 + 8 SYM.CRD. 0.9394544 0.0001577 + 9 SYM.CRD. 1.4213746 0.0000393 + 10 SYM.CRD. 0.8732485 0.0001961 + 11 SYM.CRD. 0.0629528 0.0001975 + 12 SYM.CRD. 1.2647814 -0.0002298 + 13 SYM.CRD. -2.0696948 -0.0000680 + 14 SYM.CRD. 0.3192009 -0.0000315 + 15 SYM.CRD. 1.4737057 -0.0000216 + 16 SYM.CRD. 1.6114241 0.0000389 + 17 SYM.CRD. -0.2558605 0.0003349 + 18 SYM.CRD. 0.2476922 -0.0006962 + 19 SYM.CRD. 1.0528523 0.0001207 + 20 SYM.CRD. -1.3088719 -0.0004910 + 21 SYM.CRD. -0.8128607 0.0000109 + 22 SYM.CRD. -1.6177669 0.0001494 + 23 SYM.CRD. -1.3080527 -0.0002003 + 24 SYM.CRD. 0.3763591 -0.0002317 + 25 SYM.CRD. -0.0474835 -0.0007359 + 26 SYM.CRD. 0.5534167 0.0000551 + 27 SYM.CRD. 1.1177211 0.0004432 + 28 SYM.CRD. 0.8933391 0.0000078 + 29 SYM.CRD. 0.0222839 -0.0004051 + 30 SYM.CRD. -0.3014642 -0.0005087 + 31 SYM.CRD. 1.0187856 0.0007175 + 32 SYM.CRD. -0.0595535 0.0003975 + 33 SYM.CRD. 0.2504234 -0.0003547 + 34 SYM.CRD. 0.0539554 0.0002621 + 35 SYM.CRD. -0.7624653 -0.0003893 + 36 SYM.CRD. 0.3591593 -0.0004432 + 37 SYM.CRD. -0.2092958 0.0001815 + 38 SYM.CRD. 0.2289180 0.0003640 + 39 SYM.CRD. -0.3392969 -0.0003414 + 40 SYM.CRD. 0.2762213 -0.0002727 + 41 SYM.CRD. -0.1140640 0.0000776 + 42 SYM.CRD. -1.0353814 0.0001810 + 43 SYM.CRD. -0.1303362 0.0003161 + 44 SYM.CRD. 0.3244998 -0.0002797 + 45 SYM.CRD. 0.4073586 -0.0001224 + 46 SYM.CRD. 0.2570633 0.0000817 + 47 SYM.CRD. 0.2131388 -0.0000953 + 48 SYM.CRD. 2.8212779 -0.0003233 + 49 SYM.CRD. 1.8380535 -0.0009166 + 50 SYM.CRD. 0.0431181 0.0000449 + 51 SYM.CRD. 0.2565105 0.0004983 + 52 SYM.CRD. -0.1871628 0.0004610 + 53 SYM.CRD. 0.5829481 0.0010386 + 54 SYM.CRD. -0.3944857 0.0010273 + 55 SYM.CRD. -0.7235130 0.0000227 + 56 SYM.CRD. 0.3852242 -0.0002205 + 57 SYM.CRD. 0.0626565 -0.0000221 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0026906 RMS GRADIENT = 0.0006781 + + NSERCH: 7 E= -644.6755008938 GRAD. MAX= 0.0026906 R.M.S.= 0.0006781 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000639523 + PREDICTED ENERGY CHANGE WAS -0.0000534015 RATIO= 1.198 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.020915 + RADIUS OF STEP TAKEN= 0.02091 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005982 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0897570109 -0.2049100017 0.2800997093 + CARBON 6.0 0.7662143635 2.0590543542 -0.5891405013 + CARBON 6.0 2.8089136520 0.9399800011 -0.0036116663 + CARBON 6.0 2.1422529336 2.0764738982 -0.4393323563 + CARBON 6.0 -3.6238946940 0.9801582791 -0.1282296304 + CARBON 6.0 0.7018794477 -0.2434458492 0.1364550402 + CARBON 6.0 0.0546714359 0.9086775318 -0.3049616800 + OXYGEN 8.0 0.6543473037 -2.4985438129 0.8814905340 + OXYGEN 8.0 -1.9501761212 1.2249819968 1.5935608526 + OXYGEN 8.0 -1.2924880648 -1.5632327876 0.3496838039 + CARBON 6.0 0.0493487996 -1.5203124861 0.4873774669 + CARBON 6.0 -2.2502552427 1.0619747865 0.4373820937 + OXYGEN 8.0 -1.3124095581 0.9462793216 -0.5541744734 + HYDROGEN 1.0 -1.6544665728 -2.4098193831 0.6024401499 + HYDROGEN 1.0 2.5857688302 -1.0896933080 0.6223736287 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601050 + HYDROGEN 1.0 3.8737612195 0.9474921285 0.1157811371 + HYDROGEN 1.0 2.6891034912 2.9714474065 -0.6625252321 + HYDROGEN 1.0 -3.7379923591 0.0396697891 -0.6495058756 + HYDROGEN 1.0 -4.3506287025 1.0613198837 0.6632576529 + HYDROGEN 1.0 -3.7721551896 1.7726280941 -0.8502273791 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0229962 1.0705235 + 2 STRETCH 1 6 2.6377237 1.3958234 + 3 STRETCH 1 3 2.6105944 1.3814672 + 4 STRETCH 2 7 2.6119389 1.3821786 + 5 STRETCH 2 4 2.6159078 1.3842789 + 6 STRETCH 2 16 2.0230502 1.0705521 + 7 STRETCH 3 4 2.6225063 1.3877707 + 8 STRETCH 3 17 2.0249288 1.0715463 + 9 STRETCH 4 18 2.0263628 1.0723051 + 10 STRETCH 5 20 2.0363336 1.0775814 + 11 STRETCH 5 12 2.8115007 1.4877822 + 12 STRETCH 5 21 2.0451606 1.0822524 + 13 STRETCH 5 19 2.0434097 1.0813259 + 14 STRETCH 6 11 2.7897190 1.4762558 + 15 STRETCH 6 7 2.6328402 1.3932391 + 16 STRETCH 7 13 2.6269444 1.3901192 + 17 STRETCH 8 11 2.2976184 1.2158474 + 18 STRETCH 9 12 2.2781728 1.2055572 + 19 STRETCH 10 14 1.8042906 0.9547895 + 20 STRETCH 10 11 2.5503096 1.3495658 + 21 STRETCH 12 13 2.5883896 1.3697169 + 22 BEND 1 3 17 2.0946811 120.0163888 + 23 BEND 1 3 4 2.0864425 119.5443522 + 24 BEND 1 6 11 2.0251897 116.0348211 + 25 BEND 1 6 7 2.0619745 118.1424376 + 26 BEND 2 7 13 2.0340870 116.5445991 + 27 BEND 2 4 3 2.0957765 120.0791498 + 28 BEND 2 7 6 2.1109335 120.9475823 + 29 BEND 2 4 18 2.0885370 119.6643567 + 30 BEND 3 1 6 2.1168942 121.2891009 + 31 BEND 3 1 15 2.1053059 120.6251425 + 32 BEND 3 4 18 2.0988713 120.2564644 + 33 BEND 4 3 17 2.1020577 120.4390352 + 34 BEND 4 2 16 2.1175369 121.3259298 + 35 BEND 4 2 7 2.0943449 119.9971263 + 36 BEND 5 12 13 1.9308390 110.6289241 + 37 BEND 5 12 9 2.2166143 127.0026437 + 38 BEND 6 11 8 2.1567659 123.5735807 + 39 BEND 6 7 13 2.1364921 122.4119820 + 40 BEND 6 1 15 2.0609748 118.0851596 + 41 BEND 6 11 10 2.0294488 116.2788528 + 42 BEND 7 13 12 2.1482098 123.0833547 + 43 BEND 7 6 11 2.1959600 125.8192427 + 44 BEND 7 2 16 2.0712465 118.6736835 + 45 BEND 8 11 10 2.0969706 120.1475662 + 46 BEND 9 12 13 2.1356033 122.3610544 + 47 BEND 11 10 14 1.9585794 112.2183308 + 48 BEND 12 5 19 1.9055331 109.1790043 + 49 BEND 12 5 21 1.9175394 109.8669128 + 50 BEND 12 5 20 1.9169608 109.8337655 + 51 BEND 19 5 21 1.8763419 107.5064695 + 52 BEND 19 5 20 1.9266919 110.3913149 + 53 BEND 20 5 21 1.9203357 110.0271330 + 54 TORSION 1 6 7 13 3.0741272 176.1345147 + 55 TORSION 1 3 4 18 3.1412880 179.9825465 + 56 TORSION 1 6 7 2 -0.0031766 -0.1820041 + 57 TORSION 1 3 4 2 -0.0013916 -0.0797317 + 58 TORSION 1 6 11 10 -3.1410494 -179.9688728 + 59 TORSION 1 6 11 8 0.0006592 0.0377715 + 60 TORSION 2 7 6 11 3.1260280 179.1082086 + 61 TORSION 2 4 3 17 -3.1399812 -179.9076692 + 62 TORSION 2 7 13 12 -1.8230495 -104.4530413 + 63 TORSION 3 1 6 7 0.0014698 0.0842116 + 64 TORSION 3 4 2 16 -3.1302660 -179.3510295 + 65 TORSION 3 4 2 7 -0.0002910 -0.0166754 + 66 TORSION 3 1 6 11 -3.1289434 -179.2752509 + 67 TORSION 4 2 7 13 -3.0783039 -176.3738235 + 68 TORSION 4 3 1 15 -3.1358077 -179.6685492 + 69 TORSION 4 2 7 6 0.0026243 0.1503612 + 70 TORSION 4 3 1 6 0.0007844 0.0449439 + 71 TORSION 5 12 13 7 -3.0734134 -176.0936179 + 72 TORSION 6 11 10 14 -3.1286931 -179.2609124 + 73 TORSION 6 7 13 12 1.3801733 79.0781059 + 74 TORSION 6 7 2 16 3.1329057 179.5022743 + 75 TORSION 6 1 3 17 3.1393869 179.8736194 + 76 TORSION 7 6 11 10 0.0127005 0.7276825 + 77 TORSION 7 6 11 8 -3.1287762 -179.2656732 + 78 TORSION 7 2 4 18 3.1402211 179.9214163 + 79 TORSION 7 6 1 15 3.1381851 179.8047616 + 80 TORSION 7 13 12 9 0.0843086 4.8305298 + 81 TORSION 8 11 10 14 0.0127878 0.7326857 + 82 TORSION 9 12 5 19 -2.1430612 -122.7883608 + 83 TORSION 9 12 5 21 2.0864504 119.5448023 + 84 TORSION 9 12 5 20 -0.0281919 -1.6152781 + 85 TORSION 11 6 1 15 0.0077719 0.4452991 + 86 TORSION 11 6 7 13 -0.0798536 -4.5752726 + 87 TORSION 13 12 5 19 1.0155917 58.1891204 + 88 TORSION 13 12 5 21 -1.0380820 -59.4777164 + 89 TORSION 13 12 5 20 3.1304610 179.3622032 + 90 TORSION 13 7 2 16 0.0519775 2.9780897 + 91 TORSION 15 1 3 17 0.0027947 0.1601263 + 92 TORSION 16 2 4 18 0.0102462 0.5870622 + 93 TORSION 17 3 4 18 0.0026984 0.1546089 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7627664 * 1.3814672 * 2.3927078 * 5.8495244 + 2 CARB 2.7627664 * 0.0000000 2.4016227 * 1.3842789 * 4.5441735 + 3 CARB 1.3814672 * 2.4016227 * 0.0000000 1.3877707 * 6.4341407 + 4 CARB 2.3927078 * 1.3842789 * 1.3877707 * 0.0000000 5.8776825 + 5 CARB 5.8495244 4.5441735 6.4341407 5.8776825 0.0000000 + 6 CARB 1.3958234 * 2.4149814 * 2.4206835 * 2.7907409 * 4.5032862 + 7 CARB 2.3924772 * 1.3821786 * 2.7708558 * 2.3957880 * 3.6835027 + 8 OXYG 2.7717915 * 4.7902997 4.1531925 4.9889100 5.6057344 + 9 OXYG 4.4822797 3.5831047 5.0280336 4.6481898 2.4136767 * + 10 OXYG 3.6454718 4.2709028 4.8179236 5.0663060 3.4832020 + 11 CARB 2.4364961 * 3.8058710 3.7295184 4.2633216 4.4859830 + 12 CARB 4.5238746 3.3387131 5.0798177 4.5925989 1.4877822 * + 13 OXYG 3.6872737 2.3580009 * 4.1579399 3.6366498 2.3506468 * + 14 HYDR 4.3571480 5.2201909 5.6133963 5.9688522 3.9880414 + 15 HYDR 1.0705235 * 3.8331654 2.1357024 * 3.3687595 6.5884453 + 16 HYDR 3.8330787 1.0705521 * 3.3801379 2.1455188 * 4.3920827 + 17 HYDR 2.1301883 * 3.3748085 1.0715463 * 2.1402971 * 7.5016966 + 18 HYDR 3.3670468 2.1296359 * 2.1390141 * 1.0723051 * 6.6411332 + 19 HYDR 5.9064921 4.9365409 6.6400087 6.2265583 1.0813259 * + 20 HYDR 6.5748548 5.3615351 7.1915565 6.6636142 1.0775814 * + 21 HYDR 6.2889038 4.5548880 6.6873409 5.9364451 1.0822524 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958234 * 2.3924772 * 2.7717915 * 4.4822797 3.6454718 + 2 CARB 2.4149814 * 1.3821786 * 4.7902997 3.5831047 4.2709028 + 3 CARB 2.4206835 * 2.7708558 * 4.1531925 5.0280336 4.8179236 + 4 CARB 2.7907409 * 2.3957880 * 4.9889100 4.6481898 5.0663060 + 5 CARB 4.5032862 3.6835027 5.6057344 2.4136767 * 3.4832020 + 6 CARB 0.0000000 1.3932391 * 2.3754587 * 3.3634560 2.4010010 * + 7 CARB 1.3932391 * 0.0000000 3.6573812 2.7791815 * 2.8902837 * + 8 OXYG 2.3754587 * 3.6573812 0.0000000 4.5994816 2.2243635 * + 9 OXYG 3.3634560 2.7791815 * 4.5994816 0.0000000 3.1231275 + 10 OXYG 2.4010010 * 2.8902837 * 2.2243635 * 3.1231275 0.0000000 + 11 CARB 1.4762558 * 2.5549603 * 1.2158474 * 3.5718879 1.3495658 * + 12 CARB 3.2418790 2.4263679 * 4.6164100 1.2055572 * 2.7958404 * + 13 OXYG 2.4392161 * 1.3901192 * 4.2185392 2.2576954 * 2.6673972 * + 14 HYDR 3.2346071 3.8414779 2.3273080 * 3.7790932 0.9547895 * + 15 HYDR 2.1216246 * 3.3555761 2.4046601 * 5.1841801 3.9165643 + 16 HYDR 3.3732520 2.1157682 * 5.7309578 3.7455458 4.9073534 + 17 HYDR 3.3881551 3.8423922 4.7776669 6.0149048 5.7487896 + 18 HYDR 3.8630257 3.3649819 6.0369712 5.4463732 6.1189021 + 19 HYDR 4.5177816 3.9061725 5.2989741 3.1036431 3.0900110 + 20 HYDR 5.2447853 4.5130276 6.1457335 2.5796166 * 4.0421318 + 21 HYDR 5.0055052 3.9608493 6.3902802 3.0970349 4.3262575 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4364961 * 4.5238746 3.6872737 4.3571480 1.0705235 * + 2 CARB 3.8058710 3.3387131 2.3580009 * 5.2201909 3.8331654 + 3 CARB 3.7295184 5.0798177 4.1579399 5.6133963 2.1357024 * + 4 CARB 4.2633216 4.5925989 3.6366498 5.9688522 3.3687595 + 5 CARB 4.4859830 1.4877822 * 2.3506468 * 3.9880414 6.5884453 + 6 CARB 1.4762558 * 3.2418790 2.4392161 * 3.2346071 2.1216246 * + 7 CARB 2.5549603 * 2.4263679 * 1.3901192 * 3.8414779 3.3555761 + 8 OXYG 1.2158474 * 4.6164100 4.2185392 2.3273080 * 2.4046601 * + 9 OXYG 3.5718879 1.2055572 * 2.2576954 * 3.7790932 5.1841801 + 10 OXYG 1.3495658 * 2.7958404 * 2.6673972 * 0.9547895 * 3.9165643 + 11 CARB 0.0000000 3.4581622 3.0038794 1.9254736 * 2.5762538 * + 12 CARB 3.4581622 0.0000000 1.3697169 * 3.5264094 5.2963220 + 13 OXYG 3.0038794 1.3697169 * 0.0000000 3.5662528 4.5524987 + 14 HYDR 1.9254736 * 3.5264094 3.5662528 0.0000000 4.4410276 + 15 HYDR 2.5762538 * 5.2963220 4.5524987 4.4410276 0.0000000 + 16 HYDR 4.6667240 3.3914239 2.5360391 * 5.8599815 4.9033616 + 17 HYDR 4.5666480 6.1335235 5.2292647 6.4861144 2.4628611 * + 18 HYDR 5.3353995 5.4086178 4.4861066 7.0302753 4.2608106 + 19 HYDR 4.2508824 2.1070820 * 2.5912315 * 3.4508616 6.5485185 + 20 HYDR 5.1044649 2.1124841 * 3.2750803 4.3956566 7.2623784 + 21 HYDR 5.2188636 2.1163992 * 2.6116754 * 4.9079237 7.1263339 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8330787 2.1301883 * 3.3670468 5.9064921 6.5748548 + 2 CARB 1.0705521 * 3.3748085 2.1296359 * 4.9365409 5.3615351 + 3 CARB 3.3801379 1.0715463 * 2.1390141 * 6.6400087 7.1915565 + 4 CARB 2.1455188 * 2.1402971 * 1.0723051 * 6.2265583 6.6636142 + 5 CARB 4.3920827 7.5016966 6.6411332 1.0813259 * 1.0775814 * + 6 CARB 3.3732520 3.3881551 3.8630257 4.5177816 5.2447853 + 7 CARB 2.1157682 * 3.8423922 3.3649819 3.9061725 4.5130276 + 8 OXYG 5.7309578 4.7776669 6.0369712 5.2989741 6.1457335 + 9 OXYG 3.7455458 6.0149048 5.4463732 3.1036431 2.5796166 * + 10 OXYG 4.9073534 5.7487896 6.1189021 3.0900110 4.0421318 + 11 CARB 4.6667240 4.5666480 5.3353995 4.2508824 5.1044649 + 12 CARB 3.3914239 6.1335235 5.4086178 2.1070820 * 2.1124841 * + 13 OXYG 2.5360391 * 5.2292647 4.4861066 2.5912315 * 3.2750803 + 14 HYDR 5.8599815 6.4861144 7.0302753 3.4508616 4.3956566 + 15 HYDR 4.9033616 2.4628611 * 4.2608106 6.5485185 7.2623784 + 16 HYDR 0.0000000 4.2722365 2.4716469 * 4.9143398 5.1978090 + 17 HYDR 4.2722365 0.0000000 2.4709451 * 7.7038041 8.2433778 + 18 HYDR 2.4716469 * 2.4709451 * 0.0000000 7.0642091 7.4137788 + 19 HYDR 4.9143398 7.7038041 7.0642091 0.0000000 1.7726929 * + 20 HYDR 5.1978090 8.2433778 7.4137788 1.7726929 * 0.0000000 + 21 HYDR 4.1672677 7.7507457 6.5742120 1.7448784 * 1.7695276 * + + 21 HYDR + + 1 CARB 6.2889038 + 2 CARB 4.5548880 + 3 CARB 6.6873409 + 4 CARB 5.9364451 + 5 CARB 1.0822524 * + 6 CARB 5.0055052 + 7 CARB 3.9608493 + 8 OXYG 6.3902802 + 9 OXYG 3.0970349 + 10 OXYG 4.3262575 + 11 CARB 5.2188636 + 12 CARB 2.1163992 * + 13 OXYG 2.6116754 * + 14 HYDR 4.9079237 + 15 HYDR 7.1263339 + 16 HYDR 4.1672677 + 17 HYDR 7.7507457 + 18 HYDR 6.5742120 + 19 HYDR 1.7448784 * + 20 HYDR 1.7695276 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 133.5 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 133.5 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6754864705 -644.6754864705 0.002627369 0.000858595 0.000000000 0.000000000 26003431 592390 + 2 1 0 -644.6755404005 -0.0000539301 0.001249919 0.000291846 0.000000000 0.000000000 23181049 751020 + 3 2 0 -644.6755473652 -0.0000069647 0.000151028 0.000080533 0.000000000 0.000000000 22144251 779752 + 4 3 0 -644.6755475933 -0.0000002281 0.000152285 0.000054127 0.000000000 0.000000000 20436509 822685 + 5 4 0 -644.6755476907 -0.0000000974 0.000050614 0.000012098 0.000000000 0.000000000 20020949 834957 + 6 5 0 -644.6755476989 -0.0000000082 0.000026462 0.000006388 0.000000000 0.000000000 18557076 867437 + 7 6 0 -644.6755477004 -0.0000000014 0.000005474 0.000002219 0.000000000 0.000000000 17787560 884848 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6755477004 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.53 TOTAL CPU TIME = 143.0 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 143.2 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 143.2 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 143.3 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.22 TOTAL CPU TIME = 146.4 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.90% + + NSERCH= 8 ENERGY= -644.6755477 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001125 -0.0002341 -0.0005080 + 2 CARBON 6.0 -0.0003512 0.0001738 0.0008036 + 3 CARBON 6.0 0.0000304 -0.0000906 -0.0000358 + 4 CARBON 6.0 -0.0000501 0.0000455 0.0000239 + 5 CARBON 6.0 -0.0004825 0.0002881 0.0007677 + 6 CARBON 6.0 0.0001121 -0.0001807 -0.0006447 + 7 CARBON 6.0 0.0003963 0.0011314 0.0002129 + 8 OXYGEN 8.0 -0.0003706 0.0004433 0.0002758 + 9 OXYGEN 8.0 0.0002043 -0.0005201 0.0008446 + 10 OXYGEN 8.0 -0.0001726 -0.0002425 0.0004802 + 11 CARBON 6.0 0.0005255 -0.0000548 0.0000622 + 12 CARBON 6.0 -0.0003505 0.0017862 -0.0005418 + 13 OXYGEN 8.0 0.0000371 -0.0023543 -0.0006714 + 14 HYDROGEN 1.0 0.0000093 -0.0001877 -0.0002812 + 15 HYDROGEN 1.0 0.0001070 0.0001136 0.0000346 + 16 HYDROGEN 1.0 0.0001228 -0.0000119 -0.0000866 + 17 HYDROGEN 1.0 -0.0000359 0.0000438 0.0000793 + 18 HYDROGEN 1.0 0.0000309 -0.0000739 -0.0000424 + 19 HYDROGEN 1.0 0.0001607 0.0002311 -0.0004687 + 20 HYDROGEN 1.0 0.0000620 -0.0000783 -0.0000167 + 21 HYDROGEN 1.0 0.0001275 -0.0002280 -0.0002876 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1887339 0.0018452 + 2 SYM.CRD. 0.6852363 0.0001064 + 3 SYM.CRD. 0.4033029 -0.0000238 + 4 SYM.CRD. 0.3474876 -0.0002352 + 5 SYM.CRD. 2.2833073 -0.0002905 + 6 SYM.CRD. -1.2182032 -0.0002315 + 7 SYM.CRD. 2.8882754 0.0001028 + 8 SYM.CRD. 1.0876251 0.0001795 + 9 SYM.CRD. 1.4698720 -0.0001022 + 10 SYM.CRD. 0.8333076 0.0002325 + 11 SYM.CRD. 0.0998383 0.0002117 + 12 SYM.CRD. 0.3116446 -0.0001573 + 13 SYM.CRD. -2.5325548 0.0002006 + 14 SYM.CRD. 0.2242558 0.0000843 + 15 SYM.CRD. 1.3981194 0.0001370 + 16 SYM.CRD. 1.4947601 -0.0000087 + 17 SYM.CRD. -1.0841939 0.0002317 + 18 SYM.CRD. 0.7273329 -0.0006192 + 19 SYM.CRD. 1.1581781 0.0000887 + 20 SYM.CRD. -1.1698918 -0.0004748 + 21 SYM.CRD. -0.7913337 -0.0000172 + 22 SYM.CRD. -1.1727828 0.0000767 + 23 SYM.CRD. -1.4609618 -0.0001774 + 24 SYM.CRD. 0.4001356 -0.0002827 + 25 SYM.CRD. -0.0399811 -0.0002723 + 26 SYM.CRD. 0.5543639 -0.0000253 + 27 SYM.CRD. 1.2364483 0.0004197 + 28 SYM.CRD. 0.8959968 -0.0003390 + 29 SYM.CRD. 0.0449846 0.0000291 + 30 SYM.CRD. -0.5342701 -0.0003766 + 31 SYM.CRD. 1.0031339 0.0005466 + 32 SYM.CRD. -0.0202514 0.0002339 + 33 SYM.CRD. 0.2497846 -0.0002578 + 34 SYM.CRD. 0.0795264 0.0002546 + 35 SYM.CRD. -0.7617593 -0.0003791 + 36 SYM.CRD. 0.3721057 -0.0003124 + 37 SYM.CRD. -0.1820989 0.0002553 + 38 SYM.CRD. 0.2663178 0.0001113 + 39 SYM.CRD. -0.8275768 -0.0000993 + 40 SYM.CRD. 0.0243863 -0.0002764 + 41 SYM.CRD. -0.2584582 -0.0001191 + 42 SYM.CRD. -0.2722673 0.0000822 + 43 SYM.CRD. -0.0633800 0.0000908 + 44 SYM.CRD. 0.2834465 -0.0003245 + 45 SYM.CRD. 0.3941149 -0.0000720 + 46 SYM.CRD. 0.2896611 0.0001349 + 47 SYM.CRD. 0.1881089 -0.0000675 + 48 SYM.CRD. 3.0919222 -0.0001621 + 49 SYM.CRD. 1.9192827 -0.0007729 + 50 SYM.CRD. 0.2573142 -0.0000941 + 51 SYM.CRD. 0.8253918 0.0001416 + 52 SYM.CRD. -0.1786584 0.0004620 + 53 SYM.CRD. 0.4787812 0.0003801 + 54 SYM.CRD. -0.4236948 0.0008058 + 55 SYM.CRD. -0.4522459 0.0000139 + 56 SYM.CRD. 0.3107682 -0.0002820 + 57 SYM.CRD. 0.3583411 0.0000595 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0023542 RMS GRADIENT = 0.0005082 + + NSERCH: 8 E= -644.6755477004 GRAD. MAX= 0.0023542 R.M.S.= 0.0005082 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000468066 + PREDICTED ENERGY CHANGE WAS -0.0000286332 RATIO= 1.635 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.062832 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00686590 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018046 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0878606493 -0.2051617725 0.2831779679 + CARBON 6.0 0.7715389698 2.0608208639 -0.5919023504 + CARBON 6.0 2.8108893340 0.9370592489 -0.0031103521 + CARBON 6.0 2.1479327471 2.0744087648 -0.4419186088 + CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941341 + CARBON 6.0 0.7001701923 -0.2402388263 0.1385986633 + CARBON 6.0 0.0563055228 0.9136353303 -0.3048810939 + OXYGEN 8.0 0.6479196223 -2.4982075965 0.8750171238 + OXYGEN 8.0 -1.9500242962 1.2258736818 1.5935810309 + OXYGEN 8.0 -1.2973189922 -1.5536007467 0.3519410166 + CARBON 6.0 0.0447296960 -1.5153435206 0.4888404659 + CARBON 6.0 -2.2487037607 1.0555649322 0.4382379651 + OXYGEN 8.0 -1.3099875984 0.9555125336 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105979 0.6065635980 + HYDROGEN 1.0 2.5826513973 -1.0905261014 0.6259599674 + HYDROGEN 1.0 0.2414833544 2.9244490632 -0.9372737754 + HYDROGEN 1.0 3.8758469742 0.9405780807 0.1156772863 + HYDROGEN 1.0 2.6974189787 2.9674349576 -0.6666693649 + HYDROGEN 1.0 -3.7280421566 0.0115240560 -0.6404483069 + HYDROGEN 1.0 -4.3464327324 1.0310366709 0.6674359144 + HYDROGEN 1.0 -3.7823207322 1.7495084910 -0.8452173625 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231433 1.0706014 + 2 STRETCH 1 6 2.6373822 1.3956426 + 3 STRETCH 1 3 2.6112433 1.3818105 + 4 STRETCH 2 7 2.6116360 1.3820184 + 5 STRETCH 2 4 2.6165299 1.3846081 + 6 STRETCH 2 16 2.0230609 1.0705578 + 7 STRETCH 3 4 2.6223161 1.3876700 + 8 STRETCH 3 17 2.0249696 1.0715679 + 9 STRETCH 4 18 2.0264558 1.0723543 + 10 STRETCH 5 20 2.0373419 1.0781150 + 11 STRETCH 5 12 2.8112605 1.4876551 + 12 STRETCH 5 21 2.0444661 1.0818849 + 13 STRETCH 5 19 2.0427268 1.0809645 + 14 STRETCH 6 11 2.7889715 1.4758603 + 15 STRETCH 6 7 2.6338886 1.3937940 + 16 STRETCH 7 13 2.6257479 1.3894861 + 17 STRETCH 8 11 2.2981681 1.2161383 + 18 STRETCH 9 12 2.2779094 1.2054178 + 19 STRETCH 10 14 1.8039794 0.9546249 + 20 STRETCH 10 11 2.5502899 1.3495554 + 21 STRETCH 12 13 2.5883974 1.3697210 + 22 BEND 1 3 17 2.0941259 119.9845782 + 23 BEND 1 3 4 2.0863714 119.5402740 + 24 BEND 1 6 11 2.0249560 116.0214320 + 25 BEND 1 6 7 2.0617573 118.1299889 + 26 BEND 2 7 13 2.0337658 116.5261967 + 27 BEND 2 4 3 2.0956935 120.0743925 + 28 BEND 2 7 6 2.1108741 120.9441760 + 29 BEND 2 4 18 2.0884479 119.6592491 + 30 BEND 3 1 6 2.1171540 121.3039870 + 31 BEND 3 1 15 2.1037747 120.5374125 + 32 BEND 3 4 18 2.0990439 120.2663575 + 33 BEND 4 3 17 2.1026869 120.4750873 + 34 BEND 4 2 16 2.1167257 121.2794512 + 35 BEND 4 2 7 2.0945190 120.0070978 + 36 BEND 5 12 13 1.9307381 110.6231466 + 37 BEND 5 12 9 2.2169300 127.0207306 + 38 BEND 6 11 8 2.1571599 123.5961595 + 39 BEND 6 7 13 2.1368242 122.4310094 + 40 BEND 6 1 15 2.0622542 118.1584614 + 41 BEND 6 11 10 2.0286857 116.2351289 + 42 BEND 7 13 12 2.1484812 123.0989027 + 43 BEND 7 6 11 2.1964253 125.8459006 + 44 BEND 7 2 16 2.0718999 118.7111207 + 45 BEND 8 11 10 2.0973194 120.1675508 + 46 BEND 9 12 13 2.1352626 122.3415364 + 47 BEND 11 10 14 1.9585209 112.2149814 + 48 BEND 12 5 19 1.9067962 109.2513748 + 49 BEND 12 5 21 1.9186261 109.9291762 + 50 BEND 12 5 20 1.9135804 109.6400798 + 51 BEND 19 5 21 1.8866325 108.0960788 + 52 BEND 19 5 20 1.9218601 110.1144731 + 53 BEND 20 5 21 1.9161582 109.7877765 + 54 TORSION 1 6 7 13 3.0750442 176.1870562 + 55 TORSION 1 3 4 18 3.1407384 179.9510537 + 56 TORSION 1 6 7 2 -0.0013225 -0.0757717 + 57 TORSION 1 3 4 2 -0.0010496 -0.0601367 + 58 TORSION 1 6 11 10 3.1404365 179.9337566 + 59 TORSION 1 6 11 8 -0.0080036 -0.4585725 + 60 TORSION 2 7 6 11 3.1294290 179.3030735 + 61 TORSION 2 4 3 17 -3.1410808 -179.9706720 + 62 TORSION 2 7 13 12 -1.8417813 -105.5262935 + 63 TORSION 3 1 6 7 -0.0000669 -0.0038357 + 64 TORSION 3 4 2 16 -3.1320907 -179.4555773 + 65 TORSION 3 4 2 7 -0.0003161 -0.0181121 + 66 TORSION 3 1 6 11 -3.1318805 -179.4435350 + 67 TORSION 4 2 7 13 -3.0785432 -176.3875323 + 68 TORSION 4 3 1 15 -3.1379370 -179.7905483 + 69 TORSION 4 2 7 6 0.0015238 0.0873070 + 70 TORSION 4 3 1 6 0.0012436 0.0712540 + 71 TORSION 5 12 13 7 -3.0543379 -175.0006714 + 72 TORSION 6 11 10 14 -3.1256781 -179.0881630 + 73 TORSION 6 7 13 12 1.3623319 78.0558709 + 74 TORSION 6 7 2 16 3.1335492 179.5391448 + 75 TORSION 6 1 3 17 3.1412826 179.9822346 + 76 TORSION 7 6 11 10 0.0094830 0.5433331 + 77 TORSION 7 6 11 8 -3.1389571 -179.8489961 + 78 TORSION 7 2 4 18 3.1410824 179.9707656 + 79 TORSION 7 6 1 15 3.1391694 179.8611562 + 80 TORSION 7 13 12 9 0.1099282 6.2984210 + 81 TORSION 8 11 10 14 0.0225117 1.2898255 + 82 TORSION 9 12 5 19 -2.1377763 -122.4855609 + 83 TORSION 9 12 5 21 2.0778383 119.0513624 + 84 TORSION 9 12 5 20 -0.0301640 -1.7282707 + 85 TORSION 11 6 1 15 0.0073558 0.4214570 + 86 TORSION 11 6 7 13 -0.0773896 -4.4340986 + 87 TORSION 13 12 5 19 1.0278093 58.8891343 + 88 TORSION 13 12 5 21 -1.0397614 -59.5739425 + 89 TORSION 13 12 5 20 3.1354216 179.6464244 + 90 TORSION 13 7 2 16 0.0534822 3.0643055 + 91 TORSION 15 1 3 17 0.0021019 0.1204322 + 92 TORSION 16 2 4 18 0.0093078 0.5333005 + 93 TORSION 17 3 4 18 0.0007072 0.0405184 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628148 * 1.3818105 * 2.3928676 * 5.8405795 + 2 CARB 2.7628148 * 0.0000000 2.4017631 * 1.3846081 * 4.5532618 + 3 CARB 1.3818105 * 2.4017631 * 0.0000000 1.3876700 * 6.4333912 + 4 CARB 2.3928676 * 1.3846081 * 1.3876700 * 0.0000000 5.8849257 + 5 CARB 5.8405795 4.5532618 6.4333912 5.8849257 0.0000000 + 6 CARB 1.3956426 * 2.4152849 * 2.4210013 * 2.7911665 * 4.4920015 + 7 CARB 2.3926422 * 1.3820184 * 2.7711633 * 2.3960548 * 3.6821428 + 8 OXYG 2.7715993 * 4.7908115 4.1533847 4.9893065 5.5826744 + 9 OXYG 4.4799033 3.5889248 5.0298246 4.6536569 2.4136260 * + 10 OXYG 3.6445106 4.2702526 4.8173462 5.0658095 3.4542247 + 11 CARB 2.4358279 * 3.8059438 3.7293343 4.2633434 4.4642736 + 12 CARB 4.5187682 3.3456830 5.0801884 4.5981660 1.4876551 * + 13 OXYG 3.6869693 2.3570916 * 4.1576038 3.6361724 2.3504618 * + 14 HYDR 4.3562265 5.2194043 5.6128346 5.9682877 3.9536694 + 15 HYDR 1.0706014 * 3.8333151 2.1351638 * 3.3684058 6.5762209 + 16 HYDR 3.8331548 1.0705578 * 3.3799744 2.1453425 * 4.4101835 + 17 HYDR 2.1301811 * 3.3752542 1.0715679 * 2.1406010 * 7.5010685 + 18 HYDR 3.3673642 2.1299186 * 2.1390679 * 1.0723543 * 6.6528491 + 19 HYDR 5.8927722 4.9445126 6.6347901 6.2307294 1.0809645 * + 20 HYDR 6.5632288 5.3702907 7.1892784 6.6705379 1.0781150 * + 21 HYDR 6.2891209 4.5715120 6.6962405 5.9528242 1.0818849 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3956426 * 2.3926422 * 2.7715993 * 4.4799033 3.6445106 + 2 CARB 2.4152849 * 1.3820184 * 4.7908115 3.5889248 4.2702526 + 3 CARB 2.4210013 * 2.7711633 * 4.1533847 5.0298246 4.8173462 + 4 CARB 2.7911665 * 2.3960548 * 4.9893065 4.6536569 5.0658095 + 5 CARB 4.4920015 3.6821428 5.5826744 2.4136260 * 3.4542247 + 6 CARB 0.0000000 1.3937940 * 2.3755979 * 3.3600581 2.4000828 * + 7 CARB 1.3937940 * 0.0000000 3.6582563 2.7797501 * 2.8898042 * + 8 OXYG 2.3755979 * 3.6582563 0.0000000 4.5972196 2.2248245 * + 9 OXYG 3.3600581 2.7797501 * 4.5972196 0.0000000 3.1133860 + 10 OXYG 2.4000828 * 2.8898042 * 2.2248245 * 3.1133860 0.0000000 + 11 CARB 1.4758603 * 2.5553994 * 1.2161383 * 3.5656370 1.3495554 * + 12 CARB 3.2349264 2.4259921 * 4.6054861 1.2054178 * 2.7785474 * + 13 OXYG 2.4393705 * 1.3894861 * 4.2195084 2.2573689 * 2.6677528 * + 14 HYDR 3.2336427 3.8408573 2.3277763 * 3.7671017 0.9546249 * + 15 HYDR 2.1223207 * 3.3564195 2.4055735 * 5.1814233 3.9171028 + 16 HYDR 3.3738916 2.1160301 * 5.7319102 3.7540765 4.9074349 + 17 HYDR 3.3881820 3.8427194 4.7771706 6.0171729 5.7479035 + 18 HYDR 3.8634998 3.3651841 6.0374244 5.4534848 6.1184363 + 19 HYDR 4.5032614 3.9048300 5.2672982 3.1027213 3.0566104 + 20 HYDR 5.2310622 4.5103534 6.1190040 2.5765247 * 4.0096112 + 21 HYDR 5.0019709 3.9655641 6.3741139 3.0950349 4.3033652 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358279 * 4.5187682 3.6869693 4.3562265 1.0706014 * + 2 CARB 3.8059438 3.3456830 2.3570916 * 5.2194043 3.8333151 + 3 CARB 3.7293343 5.0801884 4.1576038 5.6128346 2.1351638 * + 4 CARB 4.2633434 4.5981660 3.6361724 5.9682877 3.3684058 + 5 CARB 4.4642736 1.4876551 * 2.3504618 * 3.9536694 6.5762209 + 6 CARB 1.4758603 * 3.2349264 2.4393705 * 3.2336427 2.1223207 * + 7 CARB 2.5553994 * 2.4259921 * 1.3894861 * 3.8408573 3.3564195 + 8 OXYG 1.2161383 * 4.6054861 4.2195084 2.3277763 * 2.4055735 * + 9 OXYG 3.5656370 1.2054178 * 2.2573689 * 3.7671017 5.1814233 + 10 OXYG 1.3495554 * 2.7785474 * 2.6677528 * 0.9546249 * 3.9171028 + 11 CARB 0.0000000 3.4455722 3.0047173 1.9253029 * 2.5768815 * + 12 CARB 3.4455722 0.0000000 1.3697210 * 3.5072682 5.2898903 + 13 OXYG 3.0047173 1.3697210 * 0.0000000 3.5663514 4.5532071 + 14 HYDR 1.9253029 * 3.5072682 3.5663514 0.0000000 4.4417174 + 15 HYDR 2.5768815 * 5.2898903 4.5532071 4.4417174 0.0000000 + 16 HYDR 4.6673624 3.4037909 2.5358464 * 5.8598638 4.9035490 + 17 HYDR 4.5659896 6.1341168 5.2289427 6.4852154 2.4613264 * + 18 HYDR 5.3354725 5.4166592 4.4855087 7.0297381 4.2604120 + 19 HYDR 4.2237927 2.1076118 * 2.5972178 * 3.4102378 6.5301729 + 20 HYDR 5.0791984 2.1103555 * 3.2738513 4.3553132 7.2467203 + 21 HYDR 5.2043524 2.1167891 * 2.6129582 * 4.8791716 7.1234142 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8331548 2.1301811 * 3.3673642 5.8927722 6.5632288 + 2 CARB 1.0705578 * 3.3752542 2.1299186 * 4.9445126 5.3702907 + 3 CARB 3.3799744 1.0715679 * 2.1390679 * 6.6347901 7.1892784 + 4 CARB 2.1453425 * 2.1406010 * 1.0723543 * 6.2307294 6.6705379 + 5 CARB 4.4101835 7.5010685 6.6528491 1.0809645 * 1.0781150 * + 6 CARB 3.3738916 3.3881820 3.8634998 4.5032614 5.2310622 + 7 CARB 2.1160301 * 3.8427194 3.3651841 3.9048300 4.5103534 + 8 OXYG 5.7319102 4.7771706 6.0374244 5.2672982 6.1190040 + 9 OXYG 3.7540765 6.0171729 5.4534848 3.1027213 2.5765247 * + 10 OXYG 4.9074349 5.7479035 6.1184363 3.0566104 4.0096112 + 11 CARB 4.6673624 4.5659896 5.3354725 4.2237927 5.0791984 + 12 CARB 3.4037909 6.1341168 5.4166592 2.1076118 * 2.1103555 * + 13 OXYG 2.5358464 * 5.2289427 4.4855087 2.5972178 * 3.2738513 + 14 HYDR 5.8598638 6.4852154 7.0297381 3.4102378 4.3553132 + 15 HYDR 4.9035490 2.4613264 * 4.2604120 6.5301729 7.2467203 + 16 HYDR 0.0000000 4.2723587 2.4711727 * 4.9325825 5.2162321 + 17 HYDR 4.2723587 0.0000000 2.4716204 * 7.6976618 8.2412683 + 18 HYDR 2.4711727 * 2.4716204 * 0.0000000 7.0728104 7.4259896 + 19 HYDR 4.9325825 7.6976618 7.0728104 0.0000000 1.7698514 * + 20 HYDR 5.2162321 8.2412683 7.4259896 1.7698514 * 0.0000000 + 21 HYDR 4.1928462 7.7604909 6.5956236 1.7508473 * 1.7670722 * + + 21 HYDR + + 1 CARB 6.2891209 + 2 CARB 4.5715120 + 3 CARB 6.6962405 + 4 CARB 5.9528242 + 5 CARB 1.0818849 * + 6 CARB 5.0019709 + 7 CARB 3.9655641 + 8 OXYG 6.3741139 + 9 OXYG 3.0950349 + 10 OXYG 4.3033652 + 11 CARB 5.2043524 + 12 CARB 2.1167891 * + 13 OXYG 2.6129582 * + 14 HYDR 4.8791716 + 15 HYDR 7.1234142 + 16 HYDR 4.1928462 + 17 HYDR 7.7604909 + 18 HYDR 6.5956236 + 19 HYDR 1.7508473 * + 20 HYDR 1.7670722 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 146.4 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 146.5 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.89% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6753702062 -644.6753702062 0.002914096 0.001542429 0.000000000 0.000000000 26019404 591809 + 2 1 0 -644.6755852125 -0.0002150063 0.001675356 0.000655914 0.000000000 0.000000000 23912336 727532 + 3 2 0 -644.6756122492 -0.0000270368 0.000382648 0.000246574 0.000000000 0.000000000 23013973 754440 + 4 3 0 -644.6756132579 -0.0000010087 0.000317432 0.000141670 0.000000000 0.000000000 21644972 792257 + 5 4 0 -644.6756137430 -0.0000004850 0.000187089 0.000053851 0.000000000 0.000000000 20833384 813872 + 6 5 0 -644.6756138138 -0.0000000708 0.000059303 0.000012530 0.000000000 0.000000000 19857419 837468 + 7 6 0 -644.6756138226 -0.0000000088 0.000019002 0.000004685 0.000000000 0.000000000 18835607 860526 + 8 7 0 -644.6756138246 -0.0000000021 0.000005591 0.000001698 0.000000000 0.000000000 17304676 894539 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756138246 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.93 TOTAL CPU TIME = 157.4 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 157.5 SECONDS, CPU UTILIZATION IS 99.89% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 157.6 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 157.7 SECONDS, CPU UTILIZATION IS 99.89% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 160.9 SECONDS, CPU UTILIZATION IS 99.90% + + NSERCH= 9 ENERGY= -644.6756138 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0005513 -0.0004307 -0.0002387 + 2 CARBON 6.0 -0.0006807 0.0000088 0.0006179 + 3 CARBON 6.0 0.0001842 0.0001186 -0.0000077 + 4 CARBON 6.0 0.0001182 0.0000851 -0.0000430 + 5 CARBON 6.0 0.0003363 0.0002517 -0.0012572 + 6 CARBON 6.0 0.0000086 -0.0005884 -0.0008422 + 7 CARBON 6.0 -0.0000208 0.0011543 0.0001923 + 8 OXYGEN 8.0 0.0000857 -0.0001256 -0.0000231 + 9 OXYGEN 8.0 0.0001960 -0.0001240 0.0005746 + 10 OXYGEN 8.0 -0.0001062 -0.0002907 0.0000303 + 11 CARBON 6.0 0.0000314 0.0006020 0.0009407 + 12 CARBON 6.0 -0.0003473 0.0007427 0.0000017 + 13 OXYGEN 8.0 0.0002529 -0.0016040 -0.0006451 + 14 HYDROGEN 1.0 0.0001062 0.0000279 -0.0001842 + 15 HYDROGEN 1.0 0.0003095 0.0001285 -0.0000217 + 16 HYDROGEN 1.0 0.0002152 0.0000930 -0.0000433 + 17 HYDROGEN 1.0 -0.0000086 -0.0000393 0.0000259 + 18 HYDROGEN 1.0 0.0000459 -0.0000270 -0.0000055 + 19 HYDROGEN 1.0 -0.0000599 -0.0001269 0.0004090 + 20 HYDROGEN 1.0 -0.0000345 -0.0001143 0.0000776 + 21 HYDROGEN 1.0 -0.0000806 0.0002583 0.0004416 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2623885 0.0012700 + 2 SYM.CRD. 0.4834787 -0.0000440 + 3 SYM.CRD. 0.5882265 -0.0000338 + 4 SYM.CRD. 0.6841343 -0.0000870 + 5 SYM.CRD. 2.5137138 -0.0004789 + 6 SYM.CRD. -0.5367418 -0.0000491 + 7 SYM.CRD. 3.8254158 -0.0000079 + 8 SYM.CRD. 0.9342261 0.0001220 + 9 SYM.CRD. 1.4213209 0.0001135 + 10 SYM.CRD. 0.8715872 0.0000701 + 11 SYM.CRD. 0.0627550 -0.0001560 + 12 SYM.CRD. 1.2629036 0.0000054 + 13 SYM.CRD. -2.0697235 0.0002072 + 14 SYM.CRD. 0.3189639 0.0001375 + 15 SYM.CRD. 1.4745263 0.0002305 + 16 SYM.CRD. 1.6097292 0.0000253 + 17 SYM.CRD. -0.2625818 0.0002538 + 18 SYM.CRD. 0.2543527 -0.0002800 + 19 SYM.CRD. 1.0470026 0.0001593 + 20 SYM.CRD. -1.3036995 -0.0003123 + 21 SYM.CRD. -0.8139457 -0.0001812 + 22 SYM.CRD. -1.6170791 0.0000332 + 23 SYM.CRD. -1.3075110 0.0000322 + 24 SYM.CRD. 0.3790012 0.0003168 + 25 SYM.CRD. -0.0382028 0.0003227 + 26 SYM.CRD. 0.5529357 -0.0000401 + 27 SYM.CRD. 1.1182774 0.0002884 + 28 SYM.CRD. 0.8962809 0.0000028 + 29 SYM.CRD. 0.0273549 0.0002140 + 30 SYM.CRD. -0.2969158 -0.0003105 + 31 SYM.CRD. 1.0146885 0.0004616 + 32 SYM.CRD. -0.0562303 -0.0000433 + 33 SYM.CRD. 0.2526911 -0.0000931 + 34 SYM.CRD. 0.0556335 0.0001282 + 35 SYM.CRD. -0.7576461 -0.0003946 + 36 SYM.CRD. 0.3640451 -0.0002088 + 37 SYM.CRD. -0.2069822 0.0002465 + 38 SYM.CRD. 0.2283608 -0.0001413 + 39 SYM.CRD. -0.3332433 0.0002691 + 40 SYM.CRD. 0.2776114 -0.0002524 + 41 SYM.CRD. -0.1142018 -0.0000529 + 42 SYM.CRD. -1.0393250 -0.0000102 + 43 SYM.CRD. -0.1350391 -0.0003367 + 44 SYM.CRD. 0.3261117 -0.0003211 + 45 SYM.CRD. 0.4066610 0.0000994 + 46 SYM.CRD. 0.2580847 0.0000058 + 47 SYM.CRD. 0.2142656 0.0000774 + 48 SYM.CRD. 2.8229987 0.0000279 + 49 SYM.CRD. 1.8520939 -0.0004413 + 50 SYM.CRD. 0.0418187 -0.0001865 + 51 SYM.CRD. 0.2512092 -0.0004892 + 52 SYM.CRD. -0.1960147 0.0004162 + 53 SYM.CRD. 0.5724442 -0.0005405 + 54 SYM.CRD. -0.4112717 0.0003266 + 55 SYM.CRD. -0.7240091 0.0000146 + 56 SYM.CRD. 0.3879282 -0.0004091 + 57 SYM.CRD. 0.0628139 0.0002035 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0016041 RMS GRADIENT = 0.0004331 + + NSERCH: 9 E= -644.6756138246 GRAD. MAX= 0.0016041 R.M.S.= 0.0004331 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000661243 + PREDICTED ENERGY CHANGE WAS -0.0000567334 RATIO= 1.166 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.042617 + RADIUS OF STEP TAKEN= 0.04262 CURRENT TRUST RADIUS= 0.07071 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00012292 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0873233642 -0.2051098993 0.2850132936 + CARBON 6.0 0.7772195244 2.0626120884 -0.5942052227 + CARBON 6.0 2.8136028085 0.9344805318 -0.0036123366 + CARBON 6.0 2.1536890372 2.0726378087 -0.4446828726 + CARBON 6.0 -3.6190231929 0.9351149141 -0.1260870624 + CARBON 6.0 0.6995092104 -0.2368052754 0.1401782304 + CARBON 6.0 0.0585035775 0.9182152110 -0.3046832877 + OXYGEN 8.0 0.6398114533 -2.4970806166 0.8695677271 + OXYGEN 8.0 -1.9508541752 1.2221692696 1.5937744241 + OXYGEN 8.0 -1.3021914359 -1.5421922610 0.3563001346 + CARBON 6.0 0.0401917154 -1.5100300135 0.4898789450 + CARBON 6.0 -2.2474182348 1.0484644887 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269111 -0.5540460710 + HYDROGEN 1.0 -1.6711845510 -2.3847093744 0.6134642461 + HYDROGEN 1.0 2.5792135187 -1.0919349614 0.6281552561 + HYDROGEN 1.0 0.2488721348 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006914 0.9348745034 0.1141631483 + HYDROGEN 1.0 2.7052972768 2.9639753197 -0.6710097581 + HYDROGEN 1.0 -3.7175624135 -0.0117823956 -0.6379196793 + HYDROGEN 1.0 -4.3436604631 1.0013934811 0.6696706439 + HYDROGEN 1.0 -3.7905411438 1.7278764451 -0.8419368673 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231200 1.0705891 + 2 STRETCH 1 6 2.6375118 1.3957113 + 3 STRETCH 1 3 2.6112792 1.3818296 + 4 STRETCH 2 7 2.6116668 1.3820347 + 5 STRETCH 2 4 2.6165205 1.3846031 + 6 STRETCH 2 16 2.0230805 1.0705682 + 7 STRETCH 3 4 2.6221822 1.3875991 + 8 STRETCH 3 17 2.0250111 1.0715898 + 9 STRETCH 4 18 2.0264860 1.0723703 + 10 STRETCH 5 20 2.0376840 1.0782960 + 11 STRETCH 5 12 2.8112110 1.4876289 + 12 STRETCH 5 21 2.0443396 1.0818180 + 13 STRETCH 5 19 2.0425631 1.0808779 + 14 STRETCH 6 11 2.7889253 1.4758358 + 15 STRETCH 6 7 2.6340247 1.3938660 + 16 STRETCH 7 13 2.6254294 1.3893175 + 17 STRETCH 8 11 2.2973786 1.2157205 + 18 STRETCH 9 12 2.2775005 1.2052015 + 19 STRETCH 10 14 1.8047866 0.9550520 + 20 STRETCH 10 11 2.5499892 1.3493962 + 21 STRETCH 12 13 2.5882659 1.3696514 + 22 BEND 1 3 17 2.0941124 119.9838006 + 23 BEND 1 3 4 2.0861899 119.5298771 + 24 BEND 1 6 11 2.0255230 116.0539185 + 25 BEND 1 6 7 2.0618730 118.1366217 + 26 BEND 2 7 13 2.0332674 116.4976426 + 27 BEND 2 4 3 2.0957498 120.0776197 + 28 BEND 2 7 6 2.1104824 120.9217371 + 29 BEND 2 4 18 2.0881566 119.6425617 + 30 BEND 3 1 6 2.1172632 121.3102483 + 31 BEND 3 1 15 2.1043534 120.5705666 + 32 BEND 3 4 18 2.0992787 120.2798116 + 33 BEND 4 3 17 2.1028829 120.4863178 + 34 BEND 4 2 16 2.1172436 121.3091208 + 35 BEND 4 2 7 2.0948111 120.0238331 + 36 BEND 5 12 13 1.9315194 110.6679083 + 37 BEND 5 12 9 2.2164222 126.9916357 + 38 BEND 6 11 8 2.1580821 123.6489987 + 39 BEND 6 7 13 2.1376683 122.4793705 + 40 BEND 6 1 15 2.0615686 118.1191814 + 41 BEND 6 11 10 2.0280953 116.2013003 + 42 BEND 7 13 12 2.1492077 123.1405300 + 43 BEND 7 6 11 2.1957538 125.8074267 + 44 BEND 7 2 16 2.0711004 118.6653105 + 45 BEND 8 11 10 2.0969645 120.1472185 + 46 BEND 9 12 13 2.1348722 122.3191678 + 47 BEND 11 10 14 1.9592115 112.2545497 + 48 BEND 12 5 19 1.9076927 109.3027399 + 49 BEND 12 5 21 1.9193409 109.9701303 + 50 BEND 12 5 20 1.9121768 109.5596594 + 51 BEND 19 5 21 1.8903823 108.3109265 + 52 BEND 19 5 20 1.9198822 110.0011450 + 53 BEND 20 5 21 1.9142467 109.6782577 + 54 TORSION 1 6 7 13 3.0755089 176.2136801 + 55 TORSION 1 3 4 18 3.1403271 179.9274895 + 56 TORSION 1 6 7 2 0.0000250 0.0014336 + 57 TORSION 1 3 4 2 -0.0007347 -0.0420980 + 58 TORSION 1 6 11 10 3.1369053 179.7314341 + 59 TORSION 1 6 11 8 -0.0147038 -0.8424677 + 60 TORSION 2 7 6 11 3.1321756 179.4604399 + 61 TORSION 2 4 3 17 3.1412819 179.9821969 + 62 TORSION 2 7 13 12 -1.8603948 -106.5927731 + 63 TORSION 3 1 6 7 -0.0012290 -0.0704144 + 64 TORSION 3 4 2 16 -3.1335607 -179.5398018 + 65 TORSION 3 4 2 7 -0.0004451 -0.0255052 + 66 TORSION 3 1 6 11 -3.1342980 -179.5820492 + 67 TORSION 4 2 7 13 -3.0784820 -176.3840247 + 68 TORSION 4 3 1 15 -3.1396114 -179.8864820 + 69 TORSION 4 2 7 6 0.0008014 0.0459191 + 70 TORSION 4 3 1 6 0.0015897 0.0910849 + 71 TORSION 5 12 13 7 -3.0369577 -174.0048611 + 72 TORSION 6 11 10 14 -3.1217859 -178.8651568 + 73 TORSION 6 7 13 12 1.3445636 77.0378184 + 74 TORSION 6 7 2 16 3.1341398 179.5729811 + 75 TORSION 6 1 3 17 -3.1404248 -179.9330862 + 76 TORSION 7 6 11 10 0.0045808 0.2624579 + 77 TORSION 7 6 11 8 3.1361569 179.6885562 + 78 TORSION 7 2 4 18 -3.1415104 -179.9952871 + 79 TORSION 7 6 1 15 3.1399815 179.9076857 + 80 TORSION 7 13 12 9 0.1320317 7.5648597 + 81 TORSION 8 11 10 14 0.0294492 1.6873142 + 82 TORSION 9 12 5 19 -2.1358936 -122.3776907 + 83 TORSION 9 12 5 21 2.0741793 118.8417171 + 84 TORSION 9 12 5 20 -0.0310209 -1.7773643 + 85 TORSION 11 6 1 15 0.0069124 0.3960510 + 86 TORSION 11 6 7 13 -0.0755259 -4.3273135 + 87 TORSION 13 12 5 19 1.0346864 59.2831650 + 88 TORSION 13 12 5 21 -1.0384260 -59.4974272 + 89 TORSION 13 12 5 20 3.1395592 179.8834914 + 90 TORSION 13 7 2 16 0.0548563 3.1430373 + 91 TORSION 15 1 3 17 0.0015594 0.0893470 + 92 TORSION 16 2 4 18 0.0085594 0.4904164 + 93 TORSION 17 3 4 18 -0.0008415 -0.0482156 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7626003 * 1.3818296 * 2.3926963 * 5.8336530 + 2 CARB 2.7626003 * 0.0000000 2.4017364 * 1.3846031 * 4.5626017 + 3 CARB 1.3818296 * 2.4017364 * 0.0000000 1.3875991 * 6.4337919 + 4 CARB 2.3926963 * 1.3846031 * 1.3875991 * 0.0000000 5.8923398 + 5 CARB 5.8336530 4.5626017 6.4337919 5.8923398 0.0000000 + 6 CARB 1.3957113 * 2.4150938 * 2.4211522 * 2.7910981 * 4.4826350 + 7 CARB 2.3928458 * 1.3820347 * 2.7715483 * 2.3962666 * 3.6818997 + 8 OXYG 2.7731074 * 4.7908569 4.1549277 4.9901309 5.5595834 + 9 OXYG 4.4784885 3.5966631 5.0333348 4.6611029 2.4131124 * + 10 OXYG 3.6444042 4.2687264 4.8169708 5.0647488 3.4259973 + 11 CARB 2.4362952 * 3.8055512 3.7297419 4.2633069 4.4438724 + 12 CARB 4.5149782 3.3531556 5.0815838 4.6042259 1.4876289 * + 13 OXYG 3.6873383 2.3565986 * 4.1577784 3.6358931 2.3510174 * + 14 HYDR 4.3571683 5.2184113 5.6134769 5.9680212 3.9194700 + 15 HYDR 1.0705891 * 3.8330816 2.1355160 * 3.3684675 6.5647506 + 16 HYDR 3.8329476 1.0705682 * 3.3801358 2.1456524 * 4.4261939 + 17 HYDR 2.1302082 * 3.3753168 1.0715898 * 2.1406727 * 7.5015721 + 18 HYDR 3.3673392 2.1297508 * 2.1391584 * 1.0723703 * 6.6641012 + 19 HYDR 5.8809761 4.9505644 6.6297721 6.2332770 1.0808779 * + 20 HYDR 6.5544767 5.3802397 7.1891728 6.6786899 1.0782960 * + 21 HYDR 6.2893357 4.5867043 6.7042511 5.9674570 1.0818180 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957113 * 2.3928458 * 2.7731074 * 4.4784885 3.6444042 + 2 CARB 2.4150938 * 1.3820347 * 4.7908569 3.5966631 4.2687264 + 3 CARB 2.4211522 * 2.7715483 * 4.1549277 5.0333348 4.8169708 + 4 CARB 2.7910981 * 2.3962666 * 4.9901309 4.6611029 5.0647488 + 5 CARB 4.4826350 3.6818997 5.5595834 2.4131124 * 3.4259973 + 6 CARB 0.0000000 1.3938660 * 2.3757983 * 3.3564825 2.3994894 * + 7 CARB 1.3938660 * 0.0000000 3.6580090 2.7810157 * 2.8882512 * + 8 OXYG 2.3757983 * 3.6580090 0.0000000 4.5900810 2.2241022 * + 9 OXYG 3.3564825 2.7810157 * 4.5900810 0.0000000 3.0973861 + 10 OXYG 2.3994894 * 2.8882512 * 2.2241022 * 3.0973861 0.0000000 + 11 CARB 1.4758358 * 2.5550028 * 1.2157205 * 3.5563692 1.3493962 * + 12 CARB 3.2288335 2.4262598 * 4.5926793 1.2052015 * 2.7589368 * + 13 OXYG 2.4398513 * 1.3893175 * 4.2190779 2.2568798 * 2.6668142 * + 14 HYDR 3.2338337 3.8398082 2.3278571 * 3.7481724 0.9550520 * + 15 HYDR 2.1219464 * 3.3563179 2.4070718 * 5.1777420 3.9168790 + 16 HYDR 3.3734766 2.1155627 * 5.7314421 3.7637359 4.9052045 + 17 HYDR 3.3883283 3.8431258 4.7790538 6.0212538 5.7477068 + 18 HYDR 3.8634451 3.3652409 6.0384388 5.4628639 6.1172606 + 19 HYDR 4.4907230 3.9031547 5.2379321 3.1023142 3.0273164 + 20 HYDR 5.2198715 4.5094714 6.0921484 2.5745352 * 3.9772558 + 21 HYDR 4.9985074 3.9698033 6.3566921 3.0940067 4.2803044 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362952 * 4.5149782 3.6873383 4.3571683 1.0705891 * + 2 CARB 3.8055512 3.3531556 2.3565986 * 5.2184113 3.8330816 + 3 CARB 3.7297419 5.0815838 4.1577784 5.6134769 2.1355160 * + 4 CARB 4.2633069 4.6042259 3.6358931 5.9680212 3.3684675 + 5 CARB 4.4438724 1.4876289 * 2.3510174 * 3.9194700 6.5647506 + 6 CARB 1.4758358 * 3.2288335 2.4398513 * 3.2338337 2.1219464 * + 7 CARB 2.5550028 * 2.4262598 * 1.3893175 * 3.8398082 3.3563179 + 8 OXYG 1.2157205 * 4.5926793 4.2190779 2.3278571 * 2.4070718 * + 9 OXYG 3.5563692 1.2052015 * 2.2568798 * 3.7481724 5.1777420 + 10 OXYG 1.3493962 * 2.7589368 * 2.6668142 * 0.9550520 * 3.9168790 + 11 CARB 0.0000000 3.4324454 3.0048146 1.9259143 * 2.5769275 * + 12 CARB 3.4324454 0.0000000 1.3696514 * 3.4855845 5.2833331 + 13 OXYG 3.0048146 1.3696514 * 0.0000000 3.5654007 4.5532997 + 14 HYDR 1.9259143 * 3.4855845 3.5654007 0.0000000 4.4426755 + 15 HYDR 2.5769275 * 5.2833331 4.5532997 4.4426755 0.0000000 + 16 HYDR 4.6665286 3.4148850 2.5344359 * 5.8579437 4.9033137 + 17 HYDR 4.5664945 6.1357564 5.2291252 6.4861518 2.4618715 * + 18 HYDR 5.3354638 5.4249282 4.4848837 7.0293595 4.2607670 + 19 HYDR 4.1996895 2.1081699 * 2.6016459 * 3.3740786 6.5129918 + 20 HYDR 5.0554657 2.1094626 * 3.2737283 4.3140444 7.2325605 + 21 HYDR 5.1896325 2.1172267 * 2.6136899 * 4.8500749 7.1194299 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8329476 2.1302082 * 3.3673392 5.8809761 6.5544767 + 2 CARB 1.0705682 * 3.3753168 2.1297508 * 4.9505644 5.3802397 + 3 CARB 3.3801358 1.0715898 * 2.1391584 * 6.6297721 7.1891728 + 4 CARB 2.1456524 * 2.1406727 * 1.0723703 * 6.2332770 6.6786899 + 5 CARB 4.4261939 7.5015721 6.6641012 1.0808779 * 1.0782960 * + 6 CARB 3.3734766 3.3883283 3.8634451 4.4907230 5.2198715 + 7 CARB 2.1155627 * 3.8431258 3.3652409 3.9031547 4.5094714 + 8 OXYG 5.7314421 4.7790538 6.0384388 5.2379321 6.0921484 + 9 OXYG 3.7637359 6.0212538 5.4628639 3.1023142 2.5745352 * + 10 OXYG 4.9052045 5.7477068 6.1172606 3.0273164 3.9772558 + 11 CARB 4.6665286 4.5664945 5.3354638 4.1996895 5.0554657 + 12 CARB 3.4148850 6.1357564 5.4249282 2.1081699 * 2.1094626 * + 13 OXYG 2.5344359 * 5.2291252 4.4848837 2.6016459 * 3.2737283 + 14 HYDR 5.8579437 6.4861518 7.0293595 3.3740786 4.3140444 + 15 HYDR 4.9033137 2.4618715 * 4.2607670 6.5129918 7.2325605 + 16 HYDR 0.0000000 4.2727039 2.4713840 * 4.9458122 5.2336278 + 17 HYDR 4.2727039 0.0000000 2.4719673 * 7.6918789 8.2413734 + 18 HYDR 2.4713840 * 2.4719673 * 0.0000000 7.0787962 7.4388814 + 19 HYDR 4.9458122 7.6918789 7.0787962 0.0000000 1.7687048 * + 20 HYDR 5.2336278 8.2413734 7.4388814 1.7687048 * 0.0000000 + 21 HYDR 4.2148171 7.7691859 6.6146106 1.7531006 * 1.7659773 * + + 21 HYDR + + 1 CARB 6.2893357 + 2 CARB 4.5867043 + 3 CARB 6.7042511 + 4 CARB 5.9674570 + 5 CARB 1.0818180 * + 6 CARB 4.9985074 + 7 CARB 3.9698033 + 8 OXYG 6.3566921 + 9 OXYG 3.0940067 + 10 OXYG 4.2803044 + 11 CARB 5.1896325 + 12 CARB 2.1172267 * + 13 OXYG 2.6136899 * + 14 HYDR 4.8500749 + 15 HYDR 7.1194299 + 16 HYDR 4.2148171 + 17 HYDR 7.7691859 + 18 HYDR 6.6146106 + 19 HYDR 1.7531006 * + 20 HYDR 1.7659773 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6754436886 -644.6754436886 0.002922139 0.001107813 0.000000000 0.000000000 26046314 591206 + 2 1 0 -644.6756205046 -0.0001768160 0.001386360 0.000593538 0.000000000 0.000000000 23828138 730821 + 3 2 0 -644.6756422337 -0.0000217291 0.000334976 0.000228091 0.000000000 0.000000000 22912498 757583 + 4 3 0 -644.6756429963 -0.0000007625 0.000354972 0.000128186 0.000000000 0.000000000 21450867 797870 + 5 4 0 -644.6756433083 -0.0000003120 0.000104562 0.000027116 0.000000000 0.000000000 20909123 812158 + 6 5 0 -644.6756433470 -0.0000000387 0.000062879 0.000009085 0.000000000 0.000000000 19551645 844906 + 7 6 0 -644.6756433541 -0.0000000071 0.000010653 0.000003326 0.000000000 0.000000000 18954356 858580 + 8 7 0 -644.6756433554 -0.0000000013 0.000006204 0.000001103 0.000000000 0.000000000 16996954 902866 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.8 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756433554 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.84 TOTAL CPU TIME = 171.7 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 171.8 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 171.9 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 172.0 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 175.0 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 10 ENERGY= -644.6756434 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0004174 -0.0002921 -0.0000634 + 2 CARBON 6.0 -0.0005389 -0.0000632 0.0005059 + 3 CARBON 6.0 0.0001433 0.0002694 -0.0000040 + 4 CARBON 6.0 0.0002112 -0.0000324 -0.0000565 + 5 CARBON 6.0 0.0006464 0.0002457 -0.0018678 + 6 CARBON 6.0 0.0000680 -0.0006198 -0.0009514 + 7 CARBON 6.0 -0.0001745 0.0008995 0.0002175 + 8 OXYGEN 8.0 -0.0003484 0.0002346 -0.0004729 + 9 OXYGEN 8.0 0.0001041 0.0000670 0.0001505 + 10 OXYGEN 8.0 0.0004654 0.0000787 -0.0002184 + 11 CARBON 6.0 -0.0000113 0.0003735 0.0015335 + 12 CARBON 6.0 -0.0001601 -0.0000099 0.0002930 + 13 OXYGEN 8.0 0.0002306 -0.0009773 -0.0004989 + 14 HYDROGEN 1.0 -0.0001579 -0.0003291 0.0000355 + 15 HYDROGEN 1.0 0.0002250 0.0000961 -0.0000770 + 16 HYDROGEN 1.0 0.0001448 0.0000901 0.0000023 + 17 HYDROGEN 1.0 0.0000175 -0.0000666 -0.0000277 + 18 HYDROGEN 1.0 0.0000205 0.0000092 0.0000182 + 19 HYDROGEN 1.0 -0.0001863 -0.0003023 0.0007146 + 20 HYDROGEN 1.0 -0.0000728 -0.0001268 0.0000785 + 21 HYDROGEN 1.0 -0.0002092 0.0004557 0.0006886 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1409479 0.0002408 + 2 SYM.CRD. 0.3643500 0.0000092 + 3 SYM.CRD. 0.4629807 -0.0002659 + 4 SYM.CRD. 0.2876370 -0.0001722 + 5 SYM.CRD. 2.4611421 -0.0002644 + 6 SYM.CRD. -0.5544297 -0.0002601 + 7 SYM.CRD. 3.8965513 -0.0001162 + 8 SYM.CRD. 0.8703582 0.0002505 + 9 SYM.CRD. 1.4051394 -0.0002347 + 10 SYM.CRD. 0.8920175 -0.0000173 + 11 SYM.CRD. 0.1163592 -0.0000751 + 12 SYM.CRD. 0.9148245 0.0001800 + 13 SYM.CRD. -2.2191377 0.0002780 + 14 SYM.CRD. 0.2931615 0.0001506 + 15 SYM.CRD. 1.5167932 0.0001706 + 16 SYM.CRD. 1.6714839 0.0000061 + 17 SYM.CRD. 0.3092894 0.0001820 + 18 SYM.CRD. -0.4604814 -0.0000975 + 19 SYM.CRD. 0.6702079 0.0002338 + 20 SYM.CRD. -1.6929237 -0.0000582 + 21 SYM.CRD. -0.9679710 0.0000517 + 22 SYM.CRD. -0.6008541 -0.0000935 + 23 SYM.CRD. -1.9364413 0.0000634 + 24 SYM.CRD. -0.1060082 -0.0000535 + 25 SYM.CRD. -0.2364065 0.0006530 + 26 SYM.CRD. 0.4997474 -0.0001325 + 27 SYM.CRD. -1.6750973 0.0002761 + 28 SYM.CRD. 0.8985100 -0.0004212 + 29 SYM.CRD. 0.5051768 0.0005128 + 30 SYM.CRD. -1.3440306 -0.0002621 + 31 SYM.CRD. 1.4527600 0.0002432 + 32 SYM.CRD. 0.0222458 -0.0000961 + 33 SYM.CRD. 0.2685301 -0.0000570 + 34 SYM.CRD. 0.0658110 0.0000036 + 35 SYM.CRD. -0.7364190 -0.0002427 + 36 SYM.CRD. 0.3909361 0.0000041 + 37 SYM.CRD. -0.1353512 0.0000283 + 38 SYM.CRD. 0.1721881 -0.0003402 + 39 SYM.CRD. -0.0808076 0.0002724 + 40 SYM.CRD. 0.3087946 0.0000720 + 41 SYM.CRD. -0.1880159 -0.0002916 + 42 SYM.CRD. -0.5272402 -0.0001130 + 43 SYM.CRD. -0.2690408 -0.0002964 + 44 SYM.CRD. 0.1698416 -0.0002023 + 45 SYM.CRD. 0.0455764 0.0001292 + 46 SYM.CRD. 0.1219892 0.0000227 + 47 SYM.CRD. 0.1162266 -0.0000441 + 48 SYM.CRD. 0.8471071 0.0001235 + 49 SYM.CRD. 0.7429137 -0.0002818 + 50 SYM.CRD. 0.1349094 -0.0002710 + 51 SYM.CRD. 0.5089644 -0.0007088 + 52 SYM.CRD. -0.0415002 0.0002321 + 53 SYM.CRD. 0.2434857 -0.0008235 + 54 SYM.CRD. -0.2539256 -0.0000104 + 55 SYM.CRD. 0.1274423 0.0000262 + 56 SYM.CRD. 1.1147721 -0.0004543 + 57 SYM.CRD. -0.0383575 0.0002709 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0018678 RMS GRADIENT = 0.0004594 + + NSERCH: 10 E= -644.6756433554 GRAD. MAX= 0.0018678 R.M.S.= 0.0004594 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000295308 + PREDICTED ENERGY CHANGE WAS -0.0000226326 RATIO= 1.305 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.027722 + RADIUS OF STEP TAKEN= 0.02772 CURRENT TRUST RADIUS= 0.06027 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006010 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0867226720 -0.2051333822 0.2870690281 + CARBON 6.0 0.7806127915 2.0631682138 -0.5962949710 + CARBON 6.0 2.8148440399 0.9326685922 -0.0029723818 + CARBON 6.0 2.1568353292 2.0711131753 -0.4464638823 + CARBON 6.0 -3.6178009715 0.9214307926 -0.1245197635 + CARBON 6.0 0.6988807540 -0.2348665588 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607673 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147819 0.8662916762 + OXYGEN 8.0 -1.9515906458 1.2227204079 1.5939343152 + OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 + CARBON 6.0 0.0378322727 -1.5077295534 0.4893194928 + CARBON 6.0 -2.2467729355 1.0455173178 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523573 -0.5534504304 + HYDROGEN 1.0 -1.6761514743 -2.3767747397 0.6158697584 + HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166307 + HYDROGEN 1.0 0.2527613137 2.9277463561 -0.9427243749 + HYDROGEN 1.0 3.8799430499 0.9316100116 0.1147091928 + HYDROGEN 1.0 2.7097322720 2.9613494423 -0.6739544763 + HYDROGEN 1.0 -3.7098883180 -0.0265519811 -0.6355900264 + HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370968 + HYDROGEN 1.0 -3.7956942029 1.7118311056 -0.8415518878 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231638 1.0706123 + 2 STRETCH 1 6 2.6376669 1.3957933 + 3 STRETCH 1 3 2.6108861 1.3816215 + 4 STRETCH 2 7 2.6120016 1.3822118 + 5 STRETCH 2 4 2.6160941 1.3843775 + 6 STRETCH 2 16 2.0230979 1.0705774 + 7 STRETCH 3 4 2.6223761 1.3877018 + 8 STRETCH 3 17 2.0249946 1.0715811 + 9 STRETCH 4 18 2.0264768 1.0723654 + 10 STRETCH 5 20 2.0375833 1.0782427 + 11 STRETCH 5 12 2.8111109 1.4875759 + 12 STRETCH 5 21 2.0444999 1.0819028 + 13 STRETCH 5 19 2.0426043 1.0808997 + 14 STRETCH 6 11 2.7890497 1.4759017 + 15 STRETCH 6 7 2.6338331 1.3937646 + 16 STRETCH 7 13 2.6253794 1.3892911 + 17 STRETCH 8 11 2.2982613 1.2161876 + 18 STRETCH 9 12 2.2770782 1.2049780 + 19 STRETCH 10 14 1.8039516 0.9546102 + 20 STRETCH 10 11 2.5504151 1.3496216 + 21 STRETCH 12 13 2.5878848 1.3694498 + 22 BEND 1 3 17 2.0943363 119.9966318 + 23 BEND 1 3 4 2.0861072 119.5251366 + 24 BEND 1 6 11 2.0253795 116.0456977 + 25 BEND 1 6 7 2.0621632 118.1532479 + 26 BEND 2 7 13 2.0325553 116.4568431 + 27 BEND 2 4 3 2.0958496 120.0833342 + 28 BEND 2 7 6 2.1100859 120.8990176 + 29 BEND 2 4 18 2.0878875 119.6271400 + 30 BEND 3 1 6 2.1172038 121.3068407 + 31 BEND 3 1 15 2.1058217 120.6546963 + 32 BEND 3 4 18 2.0994477 120.2894954 + 33 BEND 4 3 17 2.1027417 120.4782272 + 34 BEND 4 2 16 2.1182752 121.3682264 + 35 BEND 4 2 7 2.0949589 120.0323038 + 36 BEND 5 12 13 1.9322706 110.7109477 + 37 BEND 5 12 9 2.2157862 126.9551948 + 38 BEND 6 11 8 2.1580019 123.6443998 + 39 BEND 6 7 13 2.1387721 122.5426126 + 40 BEND 6 1 15 2.0601594 118.0384369 + 41 BEND 6 11 10 2.0272071 116.1504123 + 42 BEND 7 13 12 2.1499525 123.1832029 + 43 BEND 7 6 11 2.1956195 125.7997280 + 44 BEND 7 2 16 2.0699300 118.5982550 + 45 BEND 8 11 10 2.0979345 120.2027931 + 46 BEND 9 12 13 2.1346963 122.3090904 + 47 BEND 11 10 14 1.9593679 112.2635098 + 48 BEND 12 5 19 1.9080006 109.3203818 + 49 BEND 12 5 21 1.9195738 109.9834768 + 50 BEND 12 5 20 1.9121739 109.5594957 + 51 BEND 19 5 21 1.8895239 108.2617472 + 52 BEND 19 5 20 1.9202411 110.0217118 + 53 BEND 20 5 21 1.9142040 109.6758120 + 54 TORSION 1 6 7 13 3.0771240 176.3062192 + 55 TORSION 1 3 4 18 3.1402651 179.9239352 + 56 TORSION 1 6 7 2 0.0017576 0.1007056 + 57 TORSION 1 3 4 2 -0.0002155 -0.0123451 + 58 TORSION 1 6 11 10 3.1344170 179.5888665 + 59 TORSION 1 6 11 8 -0.0170083 -0.9745058 + 60 TORSION 2 7 6 11 3.1357232 179.6637074 + 61 TORSION 2 4 3 17 3.1409543 179.9634225 + 62 TORSION 2 7 13 12 -1.8714598 -107.2267458 + 63 TORSION 3 1 6 7 -0.0023546 -0.1349088 + 64 TORSION 3 4 2 16 -3.1348588 -179.6141777 + 65 TORSION 3 4 2 7 -0.0003631 -0.0208021 + 66 TORSION 3 1 6 11 -3.1370620 -179.7404112 + 67 TORSION 4 2 7 13 -3.0796714 -176.4521757 + 68 TORSION 4 3 1 15 -3.1410317 -179.9678608 + 69 TORSION 4 2 7 6 -0.0004327 -0.0247896 + 70 TORSION 4 3 1 6 0.0016065 0.0920445 + 71 TORSION 5 12 13 7 -3.0244390 -173.2875914 + 72 TORSION 6 11 10 14 -3.1182849 -178.6645623 + 73 TORSION 6 7 13 12 1.3336038 76.4098715 + 74 TORSION 6 7 2 16 3.1342583 179.5797743 + 75 TORSION 6 1 3 17 -3.1395653 -179.8838415 + 76 TORSION 7 6 11 10 0.0003092 0.0177148 + 77 TORSION 7 6 11 8 3.1320691 179.4543426 + 78 TORSION 7 2 4 18 -3.1408510 -179.9575056 + 79 TORSION 7 6 1 15 3.1402571 179.9234778 + 80 TORSION 7 13 12 9 0.1467138 8.4060833 + 81 TORSION 8 11 10 14 0.0327792 1.8781074 + 82 TORSION 9 12 5 19 -2.1362549 -122.3983912 + 83 TORSION 9 12 5 21 2.0745396 118.8623661 + 84 TORSION 9 12 5 20 -0.0307522 -1.7619718 + 85 TORSION 11 6 1 15 0.0055497 0.3179754 + 86 TORSION 11 6 7 13 -0.0720957 -4.1307791 + 87 TORSION 13 12 5 19 1.0366027 59.3929606 + 88 TORSION 13 12 5 21 -1.0357880 -59.3462821 + 89 TORSION 13 12 5 20 -3.1410799 -179.9706200 + 90 TORSION 13 7 2 16 0.0550196 3.1523882 + 91 TORSION 15 1 3 17 0.0009818 0.0562531 + 92 TORSION 16 2 4 18 0.0078386 0.4491188 + 93 TORSION 17 3 4 18 -0.0017505 -0.1002972 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7625074 * 1.3816215 * 2.3925477 * 5.8292489 + 2 CARB 2.7625074 * 0.0000000 2.4016990 * 1.3843775 * 4.5686081 + 3 CARB 1.3816215 * 2.4016990 * 0.0000000 1.3877018 * 6.4338031 + 4 CARB 2.3925477 * 1.3843775 * 1.3877018 * 0.0000000 5.8967654 + 5 CARB 5.8292489 4.5686081 6.4338031 5.8967654 0.0000000 + 6 CARB 1.3957933 * 2.4148880 * 2.4210023 * 2.7908127 * 4.4767648 + 7 CARB 2.3930373 * 1.3822118 * 2.7717594 * 2.3963267 * 3.6817856 + 8 OXYG 2.7731987 * 4.7910602 4.1548082 4.9901240 5.5467719 + 9 OXYG 4.4782405 3.6011654 5.0351902 4.6649929 2.4124918 * + 10 OXYG 3.6442253 4.2678028 4.8164315 5.0638579 3.4089099 + 11 CARB 2.4363115 * 3.8054688 3.7295695 4.2630951 4.4318476 + 12 CARB 4.5129205 3.3575144 5.0821459 4.6073845 1.4875759 * + 13 OXYG 3.6879457 2.3562072 * 4.1579652 3.6355178 2.3514194 * + 14 HYDR 4.3569896 5.2170995 5.6128800 5.9669127 3.8982482 + 15 HYDR 1.0706123 * 3.8329924 2.1362227 * 3.3689253 6.5566850 + 16 HYDR 3.8328503 1.0705774 * 3.3804936 2.1460645 * 4.4357652 + 17 HYDR 2.1301485 * 3.3751739 1.0715811 * 2.1406735 * 7.5015665 + 18 HYDR 3.3672423 2.1293808 * 2.1393484 * 1.0723654 * 6.6708938 + 19 HYDR 5.8722985 4.9530874 6.6251371 6.2333309 1.0808997 * + 20 HYDR 6.5493834 5.3868483 7.1891338 6.6837617 1.0782427 * + 21 HYDR 6.2889877 4.5963218 6.7089139 5.9764359 1.0819028 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957933 * 2.3930373 * 2.7731987 * 4.4782405 3.6442253 + 2 CARB 2.4148880 * 1.3822118 * 4.7910602 3.6011654 4.2678028 + 3 CARB 2.4210023 * 2.7717594 * 4.1548082 5.0351902 4.8164315 + 4 CARB 2.7908127 * 2.3963267 * 4.9901240 4.6649929 5.0638579 + 5 CARB 4.4767648 3.6817856 5.5467719 2.4124918 * 3.4089099 + 6 CARB 0.0000000 1.3937646 * 2.3762072 * 3.3555501 2.3990725 * + 7 CARB 1.3937646 * 0.0000000 3.6583010 2.7822057 * 2.8871447 * + 8 OXYG 2.3762072 * 3.6583010 0.0000000 4.5895375 2.2253171 * + 9 OXYG 3.3555501 2.7822057 * 4.5895375 0.0000000 3.0916566 + 10 OXYG 2.3990725 * 2.8871447 * 2.2253171 * 3.0916566 0.0000000 + 11 CARB 1.4759017 * 2.5548845 * 1.2161876 * 3.5543402 1.3496216 * + 12 CARB 3.2256780 2.4265485 * 4.5874887 1.2049780 * 2.7492551 * + 13 OXYG 2.4404779 * 1.3892911 * 4.2204205 2.2563992 * 2.6667266 * + 14 HYDR 3.2332289 3.8382947 2.3293649 * 3.7401661 0.9546102 * + 15 HYDR 2.1211630 * 3.3559017 2.4054102 * 5.1757413 3.9155472 + 16 HYDR 3.3728687 2.1150104 * 5.7312142 3.7684106 4.9033589 + 17 HYDR 3.3882933 3.8433290 4.7790130 6.0232580 5.7473816 + 18 HYDR 3.8631533 3.3651955 6.0384522 5.4675481 6.1162908 + 19 HYDR 4.4815390 3.9006940 5.2201780 3.1021075 3.0080046 + 20 HYDR 5.2134671 4.5093514 6.0780028 2.5737050 * 3.9589387 + 21 HYDR 4.9956807 3.9720894 6.3462949 3.0937906 4.2649689 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4363115 * 4.5129205 3.6879457 4.3569896 1.0706123 * + 2 CARB 3.8054688 3.3575144 2.3562072 * 5.2170995 3.8329924 + 3 CARB 3.7295695 5.0821459 4.1579652 5.6128800 2.1362227 * + 4 CARB 4.2630951 4.6073845 3.6355178 5.9669127 3.3689253 + 5 CARB 4.4318476 1.4875759 * 2.3514194 * 3.8982482 6.5566850 + 6 CARB 1.4759017 * 3.2256780 2.4404779 * 3.2332289 2.1211630 * + 7 CARB 2.5548845 * 2.4265485 * 1.3892911 * 3.8382947 3.3559017 + 8 OXYG 1.2161876 * 4.5874887 4.2204205 2.3293649 * 2.4054102 * + 9 OXYG 3.5543402 1.2049780 * 2.2563992 * 3.7401661 5.1757413 + 10 OXYG 1.3496216 * 2.7492551 * 2.6667266 * 0.9546102 * 3.9155472 + 11 CARB 0.0000000 3.4265148 3.0057592 1.9258751 * 2.5754537 * + 12 CARB 3.4265148 0.0000000 1.3694498 * 3.4740334 5.2790319 + 13 OXYG 3.0057592 1.3694498 * 0.0000000 3.5646393 4.5532164 + 14 HYDR 1.9258751 * 3.4740334 3.5646393 0.0000000 4.4414462 + 15 HYDR 2.5754537 * 5.2790319 4.5532164 4.4414462 0.0000000 + 16 HYDR 4.6658751 3.4205468 2.5326159 * 5.8555840 4.9032035 + 17 HYDR 4.5664566 6.1363597 5.2292983 6.4858891 2.4632332 * + 18 HYDR 5.3352529 5.4292213 4.4841835 7.0281714 4.2615342 + 19 HYDR 4.1838640 2.1083614 * 2.6033372 * 3.3504901 6.5001152 + 20 HYDR 5.0424421 2.1093743 * 3.2738895 4.2899808 7.2233009 + 21 HYDR 5.1800304 2.1174103 * 2.6133845 * 4.8304489 7.1156466 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8328503 2.1301485 * 3.3672423 5.8722985 6.5493834 + 2 CARB 1.0705774 * 3.3751739 2.1293808 * 4.9530874 5.3868483 + 3 CARB 3.3804936 1.0715811 * 2.1393484 * 6.6251371 7.1891338 + 4 CARB 2.1460645 * 2.1406735 * 1.0723654 * 6.2333309 6.6837617 + 5 CARB 4.4357652 7.5015665 6.6708938 1.0808997 * 1.0782427 * + 6 CARB 3.3728687 3.3882933 3.8631533 4.4815390 5.2134671 + 7 CARB 2.1150104 * 3.8433290 3.3651955 3.9006940 4.5093514 + 8 OXYG 5.7312142 4.7790130 6.0384522 5.2201780 6.0780028 + 9 OXYG 3.7684106 6.0232580 5.4675481 3.1021075 2.5737050 * + 10 OXYG 4.9033589 5.7473816 6.1162908 3.0080046 3.9589387 + 11 CARB 4.6658751 4.5664566 5.3352529 4.1838640 5.0424421 + 12 CARB 3.4205468 6.1363597 5.4292213 2.1083614 * 2.1093743 * + 13 OXYG 2.5326159 * 5.2292983 4.4841835 2.6033372 * 3.2738895 + 14 HYDR 5.8555840 6.4858891 7.0281714 3.3504901 4.2899808 + 15 HYDR 4.9032035 2.4632332 * 4.2615342 6.5001152 7.2233009 + 16 HYDR 0.0000000 4.2730754 2.4718561 * 4.9522522 5.2441493 + 17 HYDR 4.2730754 0.0000000 2.4720894 * 7.6867785 8.2413363 + 18 HYDR 2.4718561 * 2.4720894 * 0.0000000 7.0809996 7.4467740 + 19 HYDR 4.9522522 7.6867785 7.0809996 0.0000000 1.7689012 * + 20 HYDR 5.2441493 8.2413363 7.4467740 1.7689012 * 0.0000000 + 21 HYDR 4.2283186 7.7742258 6.6264590 1.7526433 * 1.7659766 * + + 21 HYDR + + 1 CARB 6.2889877 + 2 CARB 4.5963218 + 3 CARB 6.7089139 + 4 CARB 5.9764359 + 5 CARB 1.0819028 * + 6 CARB 4.9956807 + 7 CARB 3.9720894 + 8 OXYG 6.3462949 + 9 OXYG 3.0937906 + 10 OXYG 4.2649689 + 11 CARB 5.1800304 + 12 CARB 2.1174103 * + 13 OXYG 2.6133845 * + 14 HYDR 4.8304489 + 15 HYDR 7.1156466 + 16 HYDR 4.2283186 + 17 HYDR 7.7742258 + 18 HYDR 6.6264590 + 19 HYDR 1.7526433 * + 20 HYDR 1.7659766 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 175.1 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 175.1 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6755845162 -644.6755845162 0.001838985 0.000660735 0.000000000 0.000000000 26058405 590857 + 2 1 0 -644.6756522612 -0.0000677451 0.000948043 0.000370902 0.000000000 0.000000000 23416206 743628 + 3 2 0 -644.6756607123 -0.0000084510 0.000220796 0.000147736 0.000000000 0.000000000 22429498 771167 + 4 3 0 -644.6756610396 -0.0000003274 0.000177201 0.000075966 0.000000000 0.000000000 21032316 808576 + 5 4 0 -644.6756611961 -0.0000001564 0.000110904 0.000031724 0.000000000 0.000000000 20191371 830731 + 6 5 0 -644.6756612196 -0.0000000235 0.000034457 0.000007126 0.000000000 0.000000000 19133268 853661 + 7 6 0 -644.6756612227 -0.0000000031 0.000010839 0.000002495 0.000000000 0.000000000 18137331 876349 + 8 7 0 -644.6756612238 -0.0000000011 0.000003480 0.000000979 0.000000000 0.000000000 16589871 910754 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756612238 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.66 TOTAL CPU TIME = 185.7 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 185.9 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 185.9 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 186.1 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 11 ENERGY= -644.6756612 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002085 -0.0000961 0.0000509 + 2 CARBON 6.0 -0.0002052 0.0000038 0.0003547 + 3 CARBON 6.0 0.0000277 0.0002144 0.0000270 + 4 CARBON 6.0 0.0001390 -0.0000950 -0.0000670 + 5 CARBON 6.0 0.0006447 0.0001972 -0.0015948 + 6 CARBON 6.0 0.0001779 -0.0004195 -0.0009122 + 7 CARBON 6.0 -0.0002550 0.0005383 0.0002541 + 8 OXYGEN 8.0 0.0003393 -0.0004223 -0.0002217 + 9 OXYGEN 8.0 -0.0000407 0.0001467 -0.0003056 + 10 OXYGEN 8.0 -0.0000091 -0.0000439 -0.0002579 + 11 CARBON 6.0 -0.0004594 0.0006492 0.0012847 + 12 CARBON 6.0 0.0001170 -0.0003346 0.0004380 + 13 OXYGEN 8.0 0.0001008 -0.0004888 -0.0002476 + 14 HYDROGEN 1.0 0.0000521 0.0001276 -0.0000167 + 15 HYDROGEN 1.0 0.0000616 -0.0000184 -0.0000848 + 16 HYDROGEN 1.0 0.0000254 0.0000473 0.0000354 + 17 HYDROGEN 1.0 0.0000153 -0.0000668 -0.0000692 + 18 HYDROGEN 1.0 -0.0000219 0.0000333 0.0000340 + 19 HYDROGEN 1.0 -0.0002075 -0.0002938 0.0006336 + 20 HYDROGEN 1.0 -0.0000537 -0.0001117 0.0000528 + 21 HYDROGEN 1.0 -0.0002397 0.0004331 0.0006122 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8755146 -0.0002076 + 2 SYM.CRD. 0.4509988 0.0000198 + 3 SYM.CRD. 0.6011782 -0.0003148 + 4 SYM.CRD. -0.0372881 -0.0001383 + 5 SYM.CRD. 2.2795881 -0.0000282 + 6 SYM.CRD. -0.6432192 -0.0001294 + 7 SYM.CRD. 4.0440398 -0.0004468 + 8 SYM.CRD. -0.2551647 0.0000902 + 9 SYM.CRD. 1.3614835 0.0001925 + 10 SYM.CRD. 0.8799966 -0.0001660 + 11 SYM.CRD. 0.2774004 -0.0002140 + 12 SYM.CRD. 0.8195232 0.0003591 + 13 SYM.CRD. -2.2875443 0.0001102 + 14 SYM.CRD. 0.3528295 0.0000254 + 15 SYM.CRD. 1.3935754 -0.0000014 + 16 SYM.CRD. 1.6404181 0.0000254 + 17 SYM.CRD. 0.2824814 0.0002097 + 18 SYM.CRD. -0.3979250 0.0001188 + 19 SYM.CRD. 0.2017568 0.0001505 + 20 SYM.CRD. -1.4931732 0.0001194 + 21 SYM.CRD. -1.1795553 0.0001070 + 22 SYM.CRD. -0.7139686 -0.0000917 + 23 SYM.CRD. -1.8475668 0.0001727 + 24 SYM.CRD. 0.2661197 0.0003782 + 25 SYM.CRD. -0.3688097 0.0005405 + 26 SYM.CRD. -0.3897354 -0.0000389 + 27 SYM.CRD. -1.6784156 -0.0000348 + 28 SYM.CRD. 0.2189635 0.0002291 + 29 SYM.CRD. 0.1281977 -0.0000258 + 30 SYM.CRD. -1.4164962 -0.0002060 + 31 SYM.CRD. 1.6473235 0.0001601 + 32 SYM.CRD. -0.2296185 -0.0002491 + 33 SYM.CRD. 0.1845914 0.0000656 + 34 SYM.CRD. -0.0229375 -0.0001497 + 35 SYM.CRD. -0.8113790 -0.0001101 + 36 SYM.CRD. 0.4305830 -0.0000824 + 37 SYM.CRD. -0.0960360 -0.0000826 + 38 SYM.CRD. 0.2299356 -0.0000960 + 39 SYM.CRD. -0.0259264 0.0001753 + 40 SYM.CRD. 0.1683187 0.0000841 + 41 SYM.CRD. 0.1281657 0.0000126 + 42 SYM.CRD. -0.6094188 -0.0000731 + 43 SYM.CRD. 0.2396484 -0.0002534 + 44 SYM.CRD. -0.0197452 0.0000089 + 45 SYM.CRD. 0.2483225 0.0001762 + 46 SYM.CRD. 0.0808718 -0.0001388 + 47 SYM.CRD. 0.0609511 0.0000793 + 48 SYM.CRD. 1.2793431 0.0000810 + 49 SYM.CRD. -0.0540021 -0.0000748 + 50 SYM.CRD. 0.1069823 -0.0001629 + 51 SYM.CRD. 0.4810817 -0.0006656 + 52 SYM.CRD. 0.5100569 0.0001317 + 53 SYM.CRD. 0.2356265 -0.0007226 + 54 SYM.CRD. -0.1055251 -0.0001746 + 55 SYM.CRD. 0.1393805 0.0000290 + 56 SYM.CRD. 1.0722288 -0.0003972 + 57 SYM.CRD. -0.0270171 0.0002626 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015948 RMS GRADIENT = 0.0003866 + + NSERCH: 11 E= -644.6756612238 GRAD. MAX= 0.0015948 R.M.S.= 0.0003866 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000178684 + PREDICTED ENERGY CHANGE WAS -0.0000123855 RATIO= 1.443 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.029165 + RADIUS OF STEP TAKEN= 0.02917 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007112 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0864770886 -0.2046973930 0.2901120471 + CARBON 6.0 0.7840254559 2.0631623407 -0.5994651973 + CARBON 6.0 2.8161191728 0.9313626351 -0.0013598804 + CARBON 6.0 2.1598367999 2.0696126407 -0.4485737608 + CARBON 6.0 -3.6167905312 0.9076344855 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722059 0.1425355912 + CARBON 6.0 0.0607424651 0.9222722861 -0.3049405734 + OXYGEN 8.0 0.6324364328 -2.4964253109 0.8633183992 + OXYGEN 8.0 -1.9523512992 1.2254446104 1.5948121692 + OXYGEN 8.0 -1.3071127859 -1.5317111796 0.3564523493 + CARBON 6.0 0.0358642853 -1.5060788281 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711953 0.4404623515 + OXYGEN 8.0 -1.3055374393 0.9753921806 -0.5524187385 + HYDROGEN 1.0 -1.6802731919 -2.3713435245 0.6162509949 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038649 + HYDROGEN 1.0 0.2563292646 2.9272980148 -0.9472265809 + HYDROGEN 1.0 3.8811372607 0.9296597605 0.1170521652 + HYDROGEN 1.0 2.7140098182 2.9586864054 -0.6775176424 + HYDROGEN 1.0 -3.7006898593 -0.0412251648 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328045 0.6736352163 + HYDROGEN 1.0 -3.7999717292 1.6932524199 -0.8429486654 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231492 1.0706045 + 2 STRETCH 1 6 2.6382660 1.3961104 + 3 STRETCH 1 3 2.6102622 1.3812914 + 4 STRETCH 2 7 2.6126876 1.3825748 + 5 STRETCH 2 4 2.6155246 1.3840761 + 6 STRETCH 2 16 2.0230942 1.0705754 + 7 STRETCH 3 4 2.6227871 1.3879193 + 8 STRETCH 3 17 2.0249962 1.0715819 + 9 STRETCH 4 18 2.0264835 1.0723690 + 10 STRETCH 5 20 2.0372214 1.0780512 + 11 STRETCH 5 12 2.8110065 1.4875207 + 12 STRETCH 5 21 2.0448639 1.0820954 + 13 STRETCH 5 19 2.0427646 1.0809846 + 14 STRETCH 6 11 2.7891742 1.4759675 + 15 STRETCH 6 7 2.6332794 1.3934716 + 16 STRETCH 7 13 2.6258271 1.3895280 + 17 STRETCH 8 11 2.2974427 1.2157544 + 18 STRETCH 9 12 2.2770660 1.2049715 + 19 STRETCH 10 14 1.8043930 0.9548437 + 20 STRETCH 10 11 2.5503397 1.3495818 + 21 STRETCH 12 13 2.5880228 1.3695228 + 22 BEND 1 3 17 2.0948244 120.0245966 + 23 BEND 1 3 4 2.0860184 119.5200516 + 24 BEND 1 6 11 2.0254639 116.0505355 + 25 BEND 1 6 7 2.0624612 118.1703201 + 26 BEND 2 7 13 2.0318621 116.4171247 + 27 BEND 2 4 3 2.0959385 120.0884298 + 28 BEND 2 7 6 2.1096631 120.8747910 + 29 BEND 2 4 18 2.0877999 119.6221226 + 30 BEND 3 1 6 2.1171477 121.3036293 + 31 BEND 3 1 15 2.1075689 120.7548028 + 32 BEND 3 4 18 2.0994456 120.2893713 + 33 BEND 4 3 17 2.1023418 120.4553096 + 34 BEND 4 2 16 2.1195419 121.4408065 + 35 BEND 4 2 7 2.0951341 120.0423404 + 36 BEND 5 12 13 1.9329940 110.7523979 + 37 BEND 5 12 9 2.2150803 126.9147534 + 38 BEND 6 11 8 2.1585961 123.6784434 + 39 BEND 6 7 13 2.1399170 122.6082108 + 40 BEND 6 1 15 2.0584662 117.9414274 + 41 BEND 6 11 10 2.0269157 116.1337138 + 42 BEND 7 13 12 2.1510649 123.2469395 + 43 BEND 7 6 11 2.1952514 125.7786376 + 44 BEND 7 2 16 2.0684978 118.5161919 + 45 BEND 8 11 10 2.0976524 120.1866269 + 46 BEND 9 12 13 2.1346563 122.3067983 + 47 BEND 11 10 14 1.9597414 112.2849091 + 48 BEND 12 5 19 1.9076331 109.2993230 + 49 BEND 12 5 21 1.9192156 109.9629512 + 50 BEND 12 5 20 1.9135184 109.6365257 + 51 BEND 19 5 21 1.8849846 108.0016596 + 52 BEND 19 5 20 1.9226014 110.1569478 + 53 BEND 20 5 21 1.9156942 109.7611950 + 54 TORSION 1 6 7 13 3.0802592 176.4858500 + 55 TORSION 1 3 4 18 3.1405275 179.9389702 + 56 TORSION 1 6 7 2 0.0043785 0.2508713 + 57 TORSION 1 3 4 2 0.0006957 0.0398583 + 58 TORSION 1 6 11 10 3.1318333 179.4408283 + 59 TORSION 1 6 11 8 -0.0167673 -0.9606952 + 60 TORSION 2 7 6 11 3.1412568 179.9807590 + 61 TORSION 2 4 3 17 3.1409844 179.9651479 + 62 TORSION 2 7 13 12 -1.8810934 -107.7787141 + 63 TORSION 3 1 6 7 -0.0037896 -0.2171308 + 64 TORSION 3 4 2 16 -3.1364527 -179.7055041 + 65 TORSION 3 4 2 7 -0.0001007 -0.0057713 + 66 TORSION 3 1 6 11 -3.1411251 -179.9732135 + 67 TORSION 4 2 7 13 -3.0822899 -176.6022007 + 68 TORSION 4 3 1 15 3.1404627 179.9352573 + 69 TORSION 4 2 7 6 -0.0025003 -0.1432591 + 70 TORSION 4 3 1 6 0.0012989 0.0744243 + 71 TORSION 5 12 13 7 -3.0113946 -172.5402009 + 72 TORSION 6 11 10 14 -3.1139829 -178.4180769 + 73 TORSION 6 7 13 12 1.3234716 75.8293358 + 74 TORSION 6 7 2 16 3.1340038 179.5651887 + 75 TORSION 6 1 3 17 -3.1389955 -179.8511920 + 76 TORSION 7 6 11 10 -0.0051335 -0.2941282 + 77 TORSION 7 6 11 8 3.1294512 179.3043483 + 78 TORSION 7 2 4 18 -3.1399443 -179.9055581 + 79 TORSION 7 6 1 15 3.1401658 179.9182455 + 80 TORSION 7 13 12 9 0.1605261 9.1974697 + 81 TORSION 8 11 10 14 0.0343564 1.9684753 + 82 TORSION 9 12 5 19 -2.1383568 -122.5188194 + 83 TORSION 9 12 5 21 2.0784117 119.0842202 + 84 TORSION 9 12 5 20 -0.0293494 -1.6815990 + 85 TORSION 11 6 1 15 0.0028303 0.1621628 + 86 TORSION 11 6 7 13 -0.0660478 -3.7842623 + 87 TORSION 13 12 5 19 1.0352968 59.3181384 + 88 TORSION 13 12 5 21 -1.0311200 -59.0788220 + 89 TORSION 13 12 5 20 -3.1388811 -179.8446412 + 90 TORSION 13 7 2 16 0.0542142 3.1062471 + 91 TORSION 15 1 3 17 0.0001683 0.0096410 + 92 TORSION 16 2 4 18 0.0068890 0.3947091 + 93 TORSION 17 3 4 18 -0.0023691 -0.1357402 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624112 * 1.3812914 * 2.3923889 * 5.8253021 + 2 CARB 2.7624112 * 0.0000000 2.4016880 * 1.3840761 * 4.5750052 + 3 CARB 1.3812914 * 2.4016880 * 0.0000000 1.3879193 * 6.4340792 + 4 CARB 2.3923889 * 1.3840761 * 1.3879193 * 0.0000000 5.9013942 + 5 CARB 5.8253021 4.5750052 6.4340792 5.9013942 0.0000000 + 6 CARB 1.3961104 * 2.4146587 * 2.4209537 * 2.7905799 * 4.4713070 + 7 CARB 2.3932716 * 1.3825748 * 2.7720651 * 2.3965011 * 3.6821237 + 8 OXYG 2.7739532 * 4.7908824 4.1552219 4.9902621 5.5329776 + 9 OXYG 4.4788038 3.6061589 5.0371182 4.6688475 2.4120163 * + 10 OXYG 3.6444230 4.2672887 4.8162022 5.0633329 3.3931787 + 11 CARB 2.4366981 * 3.8053030 3.7295773 4.2629482 4.4202740 + 12 CARB 4.5116026 3.3620983 5.0829427 4.6105428 1.4875207 * + 13 OXYG 3.6889337 2.3562110 * 4.1585644 3.6355083 2.3520180 * + 14 HYDR 4.3576519 5.2168550 5.6130968 5.9667737 3.8789674 + 15 HYDR 1.0706045 * 3.8328619 2.1369583 * 3.3694633 6.5488250 + 16 HYDR 3.8327331 1.0705754 * 3.3809682 2.1465367 * 4.4453986 + 17 HYDR 2.1301458 * 3.3749558 1.0715819 * 2.1406309 * 7.5017608 + 18 HYDR 3.3670613 2.1290597 * 2.1395461 * 1.0723690 * 6.6779312 + 19 HYDR 5.8625670 4.9540111 6.6191673 6.2317998 1.0809846 * + 20 HYDR 6.5457036 5.3945107 7.1901010 6.6896662 1.0780512 * + 21 HYDR 6.2877913 4.6053390 6.7127793 5.9846885 1.0820954 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961104 * 2.3932716 * 2.7739532 * 4.4788038 3.6444230 + 2 CARB 2.4146587 * 1.3825748 * 4.7908824 3.6061589 4.2672887 + 3 CARB 2.4209537 * 2.7720651 * 4.1552219 5.0371182 4.8162022 + 4 CARB 2.7905799 * 2.3965011 * 4.9902621 4.6688475 5.0633329 + 5 CARB 4.4713070 3.6821237 5.5329776 2.4120163 * 3.3931787 + 6 CARB 0.0000000 1.3934716 * 2.3762695 * 3.3560806 2.3988789 * + 7 CARB 1.3934716 * 0.0000000 3.6577529 2.7845144 * 2.8862612 * + 8 OXYG 2.3762695 * 3.6577529 0.0000000 4.5900465 2.2247332 * + 9 OXYG 3.3560806 2.7845144 * 4.5900465 0.0000000 3.0905947 + 10 OXYG 2.3988789 * 2.8862612 * 2.2247332 * 3.0905947 0.0000000 + 11 CARB 1.4759675 * 2.5544443 * 1.2157544 * 3.5553845 1.3495818 * + 12 CARB 3.2235118 2.4275510 * 4.5824814 1.2049715 * 2.7426829 * + 13 OXYG 2.4411938 * 1.3895280 * 4.2206126 2.2564341 * 2.6667614 * + 14 HYDR 3.2334300 3.8376600 2.3292303 * 3.7374448 0.9548437 * + 15 HYDR 2.1203869 * 3.3553470 2.4047671 * 5.1744037 3.9142142 + 16 HYDR 3.3720939 2.1144535 * 5.7302971 3.7731334 4.9017031 + 17 HYDR 3.3884970 3.8436374 4.7800658 6.0250188 5.7474862 + 18 HYDR 3.8629234 3.3653564 6.0386561 5.4719773 6.1157331 + 19 HYDR 4.4710791 3.8966854 5.2002115 3.1021211 2.9881890 * + 20 HYDR 5.2085703 4.5105390 6.0642537 2.5742272 * 3.9438210 + 21 HYDR 4.9917892 3.9735346 6.3333237 3.0943858 4.2489174 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4366981 * 4.5116026 3.6889337 4.3576519 1.0706045 * + 2 CARB 3.8053030 3.3620983 2.3562110 * 5.2168550 3.8328619 + 3 CARB 3.7295773 5.0829427 4.1585644 5.6130968 2.1369583 * + 4 CARB 4.2629482 4.6105428 3.6355083 5.9667737 3.3694633 + 5 CARB 4.4202740 1.4875207 * 2.3520180 * 3.8789674 6.5488250 + 6 CARB 1.4759675 * 3.2235118 2.4411938 * 3.2334300 2.1203869 * + 7 CARB 2.5544443 * 2.4275510 * 1.3895280 * 3.8376600 3.3553470 + 8 OXYG 1.2157544 * 4.5824814 4.2206126 2.3292303 * 2.4047671 * + 9 OXYG 3.5553845 1.2049715 * 2.2564341 * 3.7374448 5.1744037 + 10 OXYG 1.3495818 * 2.7426829 * 2.6667614 * 0.9548437 * 3.9142142 + 11 CARB 0.0000000 3.4223346 3.0063458 1.9262487 * 2.5741903 * + 12 CARB 3.4223346 0.0000000 1.3695228 * 3.4661706 5.2753378 + 13 OXYG 3.0063458 1.3695228 * 0.0000000 3.5646677 4.5532814 + 14 HYDR 1.9262487 * 3.4661706 3.5646677 0.0000000 4.4405488 + 15 HYDR 2.5741903 * 5.2753378 4.5532814 4.4405488 0.0000000 + 16 HYDR 4.6649074 3.4258857 2.5308570 * 5.8541006 4.9030311 + 17 HYDR 4.5668420 6.1370643 5.2299022 6.4865328 2.4649627 * + 18 HYDR 5.3351139 5.4333987 4.4839565 7.0279997 4.2623268 + 19 HYDR 4.1667952 2.1081118 * 2.6032131 * 3.3273907 6.4861099 + 20 HYDR 5.0314955 2.1101455 * 3.2747896 4.2697681 7.2152604 + 21 HYDR 5.1690400 2.1172506 * 2.6118831 * 4.8107511 7.1107392 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327331 2.1301458 * 3.3670613 5.8625670 6.5457036 + 2 CARB 1.0705754 * 3.3749558 2.1290597 * 4.9540111 5.3945107 + 3 CARB 3.3809682 1.0715819 * 2.1395461 * 6.6191673 7.1901010 + 4 CARB 2.1465367 * 2.1406309 * 1.0723690 * 6.2317998 6.6896662 + 5 CARB 4.4453986 7.5017608 6.6779312 1.0809846 * 1.0780512 * + 6 CARB 3.3720939 3.3884970 3.8629234 4.4710791 5.2085703 + 7 CARB 2.1144535 * 3.8436374 3.3653564 3.8966854 4.5105390 + 8 OXYG 5.7302971 4.7800658 6.0386561 5.2002115 6.0642537 + 9 OXYG 3.7731334 6.0250188 5.4719773 3.1021211 2.5742272 * + 10 OXYG 4.9017031 5.7474862 6.1157331 2.9881890 * 3.9438210 + 11 CARB 4.6649074 4.5668420 5.3351139 4.1667952 5.0314955 + 12 CARB 3.4258857 6.1370643 5.4333987 2.1081118 * 2.1101455 * + 13 OXYG 2.5308570 * 5.2299022 4.4839565 2.6032131 * 3.2747896 + 14 HYDR 5.8541006 6.4865328 7.0279997 3.3273907 4.2697681 + 15 HYDR 4.9030311 2.4649627 * 4.2623268 6.4861099 7.2152604 + 16 HYDR 0.0000000 4.2734624 2.4726346 * 4.9567155 5.2552194 + 17 HYDR 4.2734624 0.0000000 2.4719379 * 7.6804243 8.2421756 + 18 HYDR 2.4726346 * 2.4719379 * 0.0000000 7.0816556 7.4554113 + 19 HYDR 4.9567155 7.6804243 7.0816556 0.0000000 1.7702738 * + 20 HYDR 5.2552194 8.2421756 7.4554113 1.7702738 * 0.0000000 + 21 HYDR 4.2411461 7.7784388 6.6378194 1.7499870 * 1.7669042 * + + 21 HYDR + + 1 CARB 6.2877913 + 2 CARB 4.6053390 + 3 CARB 6.7127793 + 4 CARB 5.9846885 + 5 CARB 1.0820954 * + 6 CARB 4.9917892 + 7 CARB 3.9735346 + 8 OXYG 6.3333237 + 9 OXYG 3.0943858 + 10 OXYG 4.2489174 + 11 CARB 5.1690400 + 12 CARB 2.1172506 * + 13 OXYG 2.6118831 * + 14 HYDR 4.8107511 + 15 HYDR 7.1107392 + 16 HYDR 4.2411461 + 17 HYDR 7.7784388 + 18 HYDR 6.6378194 + 19 HYDR 1.7499870 * + 20 HYDR 1.7669042 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.90% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6755997972 -644.6755997972 0.002082996 0.000629390 0.000000000 0.000000000 26073202 590655 + 2 1 0 -644.6756689099 -0.0000691127 0.001081924 0.000350856 0.000000000 0.000000000 23563512 739862 + 3 2 0 -644.6756776177 -0.0000087078 0.000214088 0.000141474 0.000000000 0.000000000 22489870 769490 + 4 3 0 -644.6756779520 -0.0000003344 0.000225032 0.000075634 0.000000000 0.000000000 20982314 809983 + 5 4 0 -644.6756780832 -0.0000001312 0.000072004 0.000018812 0.000000000 0.000000000 20505864 822743 + 6 5 0 -644.6756780967 -0.0000000135 0.000039867 0.000005926 0.000000000 0.000000000 18932371 858573 + 7 6 0 -644.6756780994 -0.0000000027 0.000005609 0.000001931 0.000000000 0.000000000 18250410 873462 + 8 7 0 -644.6756781001 -0.0000000007 0.000005847 0.000000865 0.000000000 0.000000000 16280254 918230 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756781001 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.63 TOTAL CPU TIME = 199.8 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 99.90% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 200.0 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 200.2 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.3 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 12 ENERGY= -644.6756781 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002316 0.0001900 0.0001614 + 2 CARBON 6.0 0.0002446 0.0001303 0.0001310 + 3 CARBON 6.0 -0.0000888 0.0000650 0.0000729 + 4 CARBON 6.0 0.0000462 -0.0001118 -0.0000685 + 5 CARBON 6.0 0.0003417 0.0000877 -0.0006055 + 6 CARBON 6.0 0.0001641 -0.0001485 -0.0006950 + 7 CARBON 6.0 -0.0001742 -0.0000078 0.0002873 + 8 OXYGEN 8.0 -0.0001168 0.0001233 -0.0002859 + 9 OXYGEN 8.0 -0.0001429 0.0002342 -0.0003414 + 10 OXYGEN 8.0 0.0002855 0.0001303 -0.0002289 + 11 CARBON 6.0 -0.0002143 -0.0000004 0.0008593 + 12 CARBON 6.0 0.0002030 -0.0004689 0.0001989 + 13 OXYGEN 8.0 -0.0000625 -0.0000743 -0.0000736 + 14 HYDROGEN 1.0 -0.0000978 -0.0000604 0.0001201 + 15 HYDROGEN 1.0 -0.0001473 -0.0001113 -0.0000863 + 16 HYDROGEN 1.0 -0.0001149 -0.0000214 0.0000663 + 17 HYDROGEN 1.0 0.0000209 -0.0000348 -0.0001118 + 18 HYDROGEN 1.0 -0.0000421 0.0000545 0.0000524 + 19 HYDROGEN 1.0 -0.0001343 -0.0001305 0.0002416 + 20 HYDROGEN 1.0 -0.0000332 -0.0000710 0.0000218 + 21 HYDROGEN 1.0 -0.0001681 0.0002258 0.0002840 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8388366 -0.0005358 + 2 SYM.CRD. 0.4756061 0.0001588 + 3 SYM.CRD. 0.5400486 -0.0001509 + 4 SYM.CRD. -0.1692253 -0.0000533 + 5 SYM.CRD. 2.1983778 0.0002794 + 6 SYM.CRD. -0.7842620 -0.0002119 + 7 SYM.CRD. 3.8638745 -0.0004165 + 8 SYM.CRD. -0.2696998 0.0001390 + 9 SYM.CRD. 1.3722608 -0.0001225 + 10 SYM.CRD. 0.8858888 -0.0001978 + 11 SYM.CRD. 0.2702192 -0.0000081 + 12 SYM.CRD. 0.8870900 0.0002824 + 13 SYM.CRD. -2.2485728 -0.0000126 + 14 SYM.CRD. 0.3657941 -0.0000392 + 15 SYM.CRD. 1.4069713 -0.0000765 + 16 SYM.CRD. 1.6642423 0.0000481 + 17 SYM.CRD. 0.4070507 0.0001275 + 18 SYM.CRD. -0.3873532 0.0000545 + 19 SYM.CRD. 0.2253086 0.0000616 + 20 SYM.CRD. -1.4190285 0.0002057 + 21 SYM.CRD. -1.1349399 0.0002007 + 22 SYM.CRD. 0.1050367 -0.0000419 + 23 SYM.CRD. -2.1119732 0.0000596 + 24 SYM.CRD. 0.3922805 -0.0000992 + 25 SYM.CRD. -0.3355223 0.0002846 + 26 SYM.CRD. -0.3841997 -0.0000590 + 27 SYM.CRD. -0.9259281 -0.0000043 + 28 SYM.CRD. 0.1462589 -0.0002317 + 29 SYM.CRD. -0.1584123 0.0000206 + 30 SYM.CRD. -1.7140217 -0.0000560 + 31 SYM.CRD. 0.8764050 0.0000332 + 32 SYM.CRD. -0.4248051 -0.0000806 + 33 SYM.CRD. 0.2965678 -0.0000572 + 34 SYM.CRD. -0.0378863 -0.0001749 + 35 SYM.CRD. -0.7380548 0.0000510 + 36 SYM.CRD. 0.4617598 -0.0000504 + 37 SYM.CRD. -0.0649254 -0.0002130 + 38 SYM.CRD. 0.1922992 -0.0000716 + 39 SYM.CRD. 0.0833862 0.0000076 + 40 SYM.CRD. 0.1857736 0.0002740 + 41 SYM.CRD. 0.0921289 -0.0000881 + 42 SYM.CRD. -0.3132756 -0.0000463 + 43 SYM.CRD. 0.1754247 0.0001140 + 44 SYM.CRD. -0.0806456 0.0001316 + 45 SYM.CRD. 0.1065610 0.0000033 + 46 SYM.CRD. 0.0421738 -0.0000561 + 47 SYM.CRD. 0.0409848 -0.0000670 + 48 SYM.CRD. 0.4816965 0.0000318 + 49 SYM.CRD. -0.5003312 0.0000355 + 50 SYM.CRD. -0.1082056 -0.0000968 + 51 SYM.CRD. -0.0358080 -0.0003090 + 52 SYM.CRD. 0.5530967 -0.0000804 + 53 SYM.CRD. 0.2939601 -0.0002702 + 54 SYM.CRD. 0.0109305 -0.0002356 + 55 SYM.CRD. -0.1102001 0.0000211 + 56 SYM.CRD. 1.5928681 -0.0002512 + 57 SYM.CRD. -0.0268601 0.0001950 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0008593 RMS GRADIENT = 0.0002290 + + NSERCH: 12 E= -644.6756781001 GRAD. MAX= 0.0008593 R.M.S.= 0.0002290 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000168763 + PREDICTED ENERGY CHANGE WAS -0.0000133312 RATIO= 1.266 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011996 + RADIUS OF STEP TAKEN= 0.01200 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001307 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0857640175 -0.2042323473 0.2922855051 + CARBON 6.0 0.7841089610 2.0624483726 -0.6014179538 + CARBON 6.0 2.8155116891 0.9315128115 0.0005372012 + CARBON 6.0 2.1596354488 2.0691326235 -0.4491601104 + CARBON 6.0 -3.6166069051 0.9058903964 -0.1197862677 + CARBON 6.0 0.6978453785 -0.2329830472 0.1431204760 + CARBON 6.0 0.0605054977 0.9220320865 -0.3055243341 + OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105391 + OXYGEN 8.0 -1.9513343656 1.2287818798 1.5953315894 + OXYGEN 8.0 -1.3071879108 -1.5336141327 0.3536008330 + CARBON 6.0 0.0359274783 -1.5069458238 0.4856193273 + CARBON 6.0 -2.2461167447 1.0453298659 0.4414040062 + OXYGEN 8.0 -1.3059070104 0.9762067922 -0.5521471810 + HYDROGEN 1.0 -1.6795588060 -2.3734601104 0.6130287906 + HYDROGEN 1.0 2.5716010922 -1.0930714389 0.6388665819 + HYDROGEN 1.0 0.2566441111 2.9261775001 -0.9504844660 + HYDROGEN 1.0 3.8803670921 0.9303352082 0.1203451177 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032489 + HYDROGEN 1.0 -3.6976760731 -0.0432895849 -0.6307945714 + HYDROGEN 1.0 -4.3425657475 0.9655149675 0.6747246340 + HYDROGEN 1.0 -3.7998433326 1.6885189272 -0.8444067050 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231465 1.0706031 + 2 STRETCH 1 6 2.6384493 1.3962073 + 3 STRETCH 1 3 2.6099885 1.3811466 + 4 STRETCH 2 7 2.6128182 1.3826440 + 5 STRETCH 2 4 2.6152744 1.3839437 + 6 STRETCH 2 16 2.0230614 1.0705581 + 7 STRETCH 3 4 2.6229643 1.3880130 + 8 STRETCH 3 17 2.0249826 1.0715747 + 9 STRETCH 4 18 2.0264541 1.0723534 + 10 STRETCH 5 20 2.0368922 1.0778770 + 11 STRETCH 5 12 2.8109451 1.4874882 + 12 STRETCH 5 21 2.0450623 1.0822004 + 13 STRETCH 5 19 2.0428666 1.0810385 + 14 STRETCH 6 11 2.7891369 1.4759478 + 15 STRETCH 6 7 2.6331311 1.3933931 + 16 STRETCH 7 13 2.6258631 1.3895470 + 17 STRETCH 8 11 2.2980444 1.2160728 + 18 STRETCH 9 12 2.2771787 1.2050312 + 19 STRETCH 10 14 1.8039750 0.9546226 + 20 STRETCH 10 11 2.5508494 1.3498515 + 21 STRETCH 12 13 2.5882461 1.3696409 + 22 BEND 1 3 17 2.0950066 120.0350385 + 23 BEND 1 3 4 2.0860402 119.5212985 + 24 BEND 1 6 11 2.0250476 116.0266824 + 25 BEND 1 6 7 2.0623723 118.1652263 + 26 BEND 2 7 13 2.0314065 116.3910172 + 27 BEND 2 4 3 2.0959437 120.0887257 + 28 BEND 2 7 6 2.1097380 120.8790849 + 29 BEND 2 4 18 2.0880023 119.6337195 + 30 BEND 3 1 6 2.1171704 121.3049283 + 31 BEND 3 1 15 2.1075182 120.7518994 + 32 BEND 3 4 18 2.0992377 120.2774595 + 33 BEND 4 3 17 2.1021375 120.4436054 + 34 BEND 4 2 16 2.1196150 121.4449928 + 35 BEND 4 2 7 2.0950927 120.0399671 + 36 BEND 5 12 13 1.9327068 110.7359424 + 37 BEND 5 12 9 2.2154611 126.9365704 + 38 BEND 6 11 8 2.1583601 123.6649258 + 39 BEND 6 7 13 2.1403426 122.6325977 + 40 BEND 6 1 15 2.0584938 117.9430069 + 41 BEND 6 11 10 2.0270512 116.1414789 + 42 BEND 7 13 12 2.1510716 123.2473246 + 43 BEND 7 6 11 2.1957623 125.8079129 + 44 BEND 7 2 16 2.0684698 118.5145895 + 45 BEND 8 11 10 2.0977654 120.1931023 + 46 BEND 9 12 13 2.1345968 122.3033851 + 47 BEND 11 10 14 1.9594331 112.2672457 + 48 BEND 12 5 19 1.9068232 109.2529213 + 49 BEND 12 5 21 1.9185892 109.9270611 + 50 BEND 12 5 20 1.9147977 109.7098278 + 51 BEND 19 5 21 1.8815371 107.8041353 + 52 BEND 19 5 20 1.9246266 110.2729801 + 53 BEND 20 5 21 1.9171937 109.8471048 + 54 TORSION 1 6 7 13 3.0826415 176.6223497 + 55 TORSION 1 3 4 18 3.1409826 179.9650464 + 56 TORSION 1 6 7 2 0.0059265 0.3395634 + 57 TORSION 1 3 4 2 0.0013575 0.0777801 + 58 TORSION 1 6 11 10 3.1316849 179.4323249 + 59 TORSION 1 6 11 8 -0.0143700 -0.8233401 + 60 TORSION 2 7 6 11 -3.1384635 -179.8207140 + 61 TORSION 2 4 3 17 3.1414278 179.9905555 + 62 TORSION 2 7 13 12 -1.8816982 -107.8133655 + 63 TORSION 3 1 6 7 -0.0044186 -0.2531673 + 64 TORSION 3 4 2 16 -3.1371219 -179.7438439 + 65 TORSION 3 4 2 7 0.0001445 0.0082798 + 66 TORSION 3 1 6 11 3.1396987 179.8914840 + 67 TORSION 4 2 7 13 -3.0844789 -176.7276233 + 68 TORSION 4 3 1 15 3.1397939 179.8969394 + 69 TORSION 4 2 7 6 -0.0038743 -0.2219803 + 70 TORSION 4 3 1 6 0.0008364 0.0479229 + 71 TORSION 5 12 13 7 -3.0082622 -172.3607298 + 72 TORSION 6 11 10 14 -3.1127166 -178.3455223 + 73 TORSION 6 7 13 12 1.3220504 75.7479087 + 74 TORSION 6 7 2 16 3.1335179 179.5373522 + 75 TORSION 6 1 3 17 -3.1392402 -179.8652144 + 76 TORSION 7 6 11 10 -0.0071634 -0.4104299 + 77 TORSION 7 6 11 8 3.1299671 179.3339051 + 78 TORSION 7 2 4 18 -3.1394933 -179.8797142 + 79 TORSION 7 6 1 15 3.1397375 179.8937101 + 80 TORSION 7 13 12 9 0.1624961 9.3103406 + 81 TORSION 8 11 10 14 0.0331729 1.9006649 + 82 TORSION 9 12 5 19 -2.1397162 -122.5967082 + 83 TORSION 9 12 5 21 2.0821061 119.2958910 + 84 TORSION 9 12 5 20 -0.0279283 -1.6001758 + 85 TORSION 11 6 1 15 0.0006695 0.0383615 + 86 TORSION 11 6 7 13 -0.0617485 -3.5379277 + 87 TORSION 13 12 5 19 1.0327185 59.1704139 + 88 TORSION 13 12 5 21 -1.0286445 -58.9369869 + 89 TORSION 13 12 5 20 -3.1386789 -179.8330537 + 90 TORSION 13 7 2 16 0.0529133 3.0317092 + 91 TORSION 15 1 3 17 -0.0002827 -0.0161979 + 92 TORSION 16 2 4 18 0.0064256 0.3681621 + 93 TORSION 17 3 4 18 -0.0021324 -0.1221781 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623999 * 1.3811466 * 2.3923601 * 5.8240201 + 2 CARB 2.7623999 * 0.0000000 2.4016582 * 1.3839437 * 4.5755760 + 3 CARB 1.3811466 * 2.4016582 * 0.0000000 1.3880130 * 6.4332949 + 4 CARB 2.3923601 * 1.3839437 * 1.3880130 * 0.0000000 5.9014062 + 5 CARB 5.8240201 4.5755760 6.4332949 5.9014062 0.0000000 + 6 CARB 1.3962073 * 2.4147017 * 2.4209278 * 2.7905847 * 4.4699722 + 7 CARB 2.3932238 * 1.3826440 * 2.7719709 * 2.3964176 * 3.6818358 + 8 OXYG 2.7733696 * 4.7910156 4.1544850 4.9899367 5.5320856 + 9 OXYG 4.4776805 3.6060170 5.0353311 4.6675699 2.4122647 * + 10 OXYG 3.6446040 4.2681669 4.8164465 5.0638990 3.3924466 + 11 CARB 2.4364462 * 3.8055224 3.7292725 4.2628963 4.4191970 + 12 CARB 4.5109681 3.3621831 5.0820665 4.6099814 1.4874882 * + 13 OXYG 3.6891646 2.3559531 * 4.1585514 3.6352548 2.3518534 * + 14 HYDR 4.3573021 5.2174538 5.6128113 5.9669329 3.8785710 + 15 HYDR 1.0706031 * 3.8328500 2.1367962 * 3.3694291 6.5471613 + 16 HYDR 3.8327044 1.0705581 * 3.3809662 2.1464454 * 4.4467621 + 17 HYDR 2.1301191 * 3.3748239 1.0715747 * 2.1405871 * 7.5008586 + 18 HYDR 3.3669173 2.1290505 * 2.1394928 * 1.0723534 * 6.6784564 + 19 HYDR 5.8588530 4.9519080 6.6159228 6.2292389 1.0810385 * + 20 HYDR 6.5450739 5.3957943 7.1898371 6.6902697 1.0778770 * + 21 HYDR 6.2860918 4.6055928 6.7119230 5.9846866 1.0822004 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962073 * 2.3932238 * 2.7733696 * 4.4776805 3.6446040 + 2 CARB 2.4147017 * 1.3826440 * 4.7910156 3.6060170 4.2681669 + 3 CARB 2.4209278 * 2.7719709 * 4.1544850 5.0353311 4.8164465 + 4 CARB 2.7905847 * 2.3964176 * 4.9899367 4.6675699 5.0638990 + 5 CARB 4.4699722 3.6818358 5.5320856 2.4122647 * 3.3924466 + 6 CARB 0.0000000 1.3933931 * 2.3763760 * 3.3561626 2.3991877 * + 7 CARB 1.3933931 * 0.0000000 3.6580865 2.7847528 * 2.8870798 * + 8 OXYG 2.3763760 * 3.6580865 0.0000000 4.5928424 2.2253141 * + 9 OXYG 3.3561626 2.7847528 * 4.5928424 0.0000000 3.0963933 + 10 OXYG 2.3991877 * 2.8870798 * 2.2253141 * 3.0963933 0.0000000 + 11 CARB 1.4759478 * 2.5546910 * 1.2160728 * 3.5587746 1.3498515 * + 12 CARB 3.2233476 2.4276759 * 4.5840716 1.2050312 * 2.7459514 * + 13 OXYG 2.4414260 * 1.3895470 * 4.2218702 2.2565539 * 2.6682545 * + 14 HYDR 3.2333429 3.8382069 2.3294278 * 3.7436517 0.9546226 * + 15 HYDR 2.1204897 * 3.3553118 2.4037981 * 5.1732749 3.9141357 + 16 HYDR 3.3720803 2.1144840 * 5.7305231 3.7732612 4.9026473 + 17 HYDR 3.3885502 3.8435370 4.7792370 6.0227400 5.7477110 + 18 HYDR 3.8629141 3.3653617 6.0382063 5.4706401 6.1163642 + 19 HYDR 4.4671621 3.8937868 5.1968361 3.1021787 2.9840468 * + 20 HYDR 5.2081422 4.5110769 6.0646197 2.5758133 * 3.9449063 + 21 HYDR 4.9896476 3.9724286 6.3311267 3.0952652 4.2462565 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4364462 * 4.5109681 3.6891646 4.3573021 1.0706031 * + 2 CARB 3.8055224 3.3621831 2.3559531 * 5.2174538 3.8328500 + 3 CARB 3.7292725 5.0820665 4.1585514 5.6128113 2.1367962 * + 4 CARB 4.2628963 4.6099814 3.6352548 5.9669329 3.3694291 + 5 CARB 4.4191970 1.4874882 * 2.3518534 * 3.8785710 6.5471613 + 6 CARB 1.4759478 * 3.2233476 2.4414260 * 3.2333429 2.1204897 * + 7 CARB 2.5546910 * 2.4276759 * 1.3895470 * 3.8382069 3.3553118 + 8 OXYG 1.2160728 * 4.5840716 4.2218702 2.3294278 * 2.4037981 * + 9 OXYG 3.5587746 1.2050312 * 2.2565539 * 3.7436517 5.1732749 + 10 OXYG 1.3498515 * 2.7459514 * 2.6682545 * 0.9546226 * 3.9141357 + 11 CARB 0.0000000 3.4240023 3.0072456 1.9261291 * 2.5737944 * + 12 CARB 3.4240023 0.0000000 1.3696409 * 3.4696639 5.2746712 + 13 OXYG 3.0072456 1.3696409 * 0.0000000 3.5661631 4.5536244 + 14 HYDR 1.9261291 * 3.4696639 3.5661631 0.0000000 4.4398675 + 15 HYDR 2.5737944 * 5.2746712 4.5536244 4.4398675 0.0000000 + 16 HYDR 4.6651573 3.4261864 2.5303408 * 5.8548795 4.9030016 + 17 HYDR 4.5665611 6.1359683 5.2298938 6.4861835 2.4649356 * + 18 HYDR 5.3350396 5.4329434 4.4837415 7.0282218 4.2621356 + 19 HYDR 4.1627473 2.1075404 * 2.6011762 * 3.3240921 6.4821229 + 20 HYDR 5.0319008 2.1109020 * 3.2751527 4.2713191 7.2142059 + 21 HYDR 5.1665367 2.1168532 * 2.6100810 * 4.8082636 7.1086320 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327044 2.1301191 * 3.3669173 5.8588530 6.5450739 + 2 CARB 1.0705581 * 3.3748239 2.1290505 * 4.9519080 5.3957943 + 3 CARB 3.3809662 1.0715747 * 2.1394928 * 6.6159228 7.1898371 + 4 CARB 2.1464454 * 2.1405871 * 1.0723534 * 6.2292389 6.6902697 + 5 CARB 4.4467621 7.5008586 6.6784564 1.0810385 * 1.0778770 * + 6 CARB 3.3720803 3.3885502 3.8629141 4.4671621 5.2081422 + 7 CARB 2.1144840 * 3.8435370 3.3653617 3.8937868 4.5110769 + 8 OXYG 5.7305231 4.7792370 6.0382063 5.1968361 6.0646197 + 9 OXYG 3.7732612 6.0227400 5.4706401 3.1021787 2.5758133 * + 10 OXYG 4.9026473 5.7477110 6.1163642 2.9840468 * 3.9449063 + 11 CARB 4.6651573 4.5665611 5.3350396 4.1627473 5.0319008 + 12 CARB 3.4261864 6.1359683 5.4329434 2.1075404 * 2.1109020 * + 13 OXYG 2.5303408 * 5.2298938 4.4837415 2.6011762 * 3.2751527 + 14 HYDR 5.8548795 6.4861835 7.0282218 3.3240921 4.2713191 + 15 HYDR 4.9030016 2.4649356 * 4.2621356 6.4821229 7.2142059 + 16 HYDR 0.0000000 4.2733395 2.4727393 * 4.9554601 5.2572078 + 17 HYDR 4.2733395 0.0000000 2.4716387 * 7.6771671 8.2416745 + 18 HYDR 2.4727393 * 2.4716387 * 0.0000000 7.0796124 7.4564638 + 19 HYDR 4.9554601 7.6771671 7.0796124 0.0000000 1.7714259 * + 20 HYDR 5.2572078 8.2416745 7.4564638 1.7714259 * 0.0000000 + 21 HYDR 4.2424217 7.7776102 6.6386182 1.7479213 * 1.7677789 * + + 21 HYDR + + 1 CARB 6.2860918 + 2 CARB 4.6055928 + 3 CARB 6.7119230 + 4 CARB 5.9846866 + 5 CARB 1.0822004 * + 6 CARB 4.9896476 + 7 CARB 3.9724286 + 8 OXYG 6.3311267 + 9 OXYG 3.0952652 + 10 OXYG 4.2462565 + 11 CARB 5.1665367 + 12 CARB 2.1168532 * + 13 OXYG 2.6100810 * + 14 HYDR 4.8082636 + 15 HYDR 7.1086320 + 16 HYDR 4.2424217 + 17 HYDR 7.7776102 + 18 HYDR 6.6386182 + 19 HYDR 1.7479213 * + 20 HYDR 1.7677789 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.4 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.4 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756705042 -644.6756705042 0.001382153 0.000326864 0.000000000 0.000000000 26073214 590624 + 2 1 0 -644.6756828694 -0.0000123652 0.000328413 0.000085439 0.000000000 0.000000000 22872169 761978 + 3 2 0 -644.6756844099 -0.0000015405 0.000100109 0.000021436 0.000000000 0.000000000 21678608 793073 + 4 3 0 -644.6756844561 -0.0000000461 0.000040759 0.000018988 0.000000000 0.000000000 19875762 837303 + 5 4 0 -644.6756844731 -0.0000000170 0.000015454 0.000005094 0.000000000 0.000000000 19109056 856225 + 6 5 0 -644.6756844748 -0.0000000017 0.000010598 0.000002393 0.000000000 0.000000000 17751620 888216 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756844748 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 8.16 TOTAL CPU TIME = 211.3 ( 3.5 MIN) + TOTAL WALL CLOCK TIME= 211.5 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 211.5 ( 3.5 MIN) + TOTAL WALL CLOCK TIME= 211.7 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 214.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 214.9 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 13 ENERGY= -644.6756845 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002605 0.0002348 0.0001712 + 2 CARBON 6.0 0.0002789 0.0001333 0.0000157 + 3 CARBON 6.0 -0.0001067 -0.0000648 0.0001000 + 4 CARBON 6.0 -0.0000670 -0.0000623 -0.0000701 + 5 CARBON 6.0 0.0000551 0.0000013 0.0000430 + 6 CARBON 6.0 0.0000715 -0.0000062 -0.0004813 + 7 CARBON 6.0 -0.0000899 -0.0001667 0.0002894 + 8 OXYGEN 8.0 0.0002365 -0.0002477 0.0000485 + 9 OXYGEN 8.0 -0.0000982 0.0002464 -0.0002224 + 10 OXYGEN 8.0 -0.0001157 -0.0000616 -0.0001301 + 11 CARBON 6.0 -0.0002171 0.0001718 0.0002227 + 12 CARBON 6.0 0.0001606 -0.0003018 0.0000466 + 13 OXYGEN 8.0 -0.0000518 0.0000517 -0.0000438 + 14 HYDROGEN 1.0 0.0000283 0.0001547 0.0000747 + 15 HYDROGEN 1.0 -0.0001345 -0.0001066 -0.0000679 + 16 HYDROGEN 1.0 -0.0001048 -0.0000250 0.0000658 + 17 HYDROGEN 1.0 0.0000157 -0.0000133 -0.0001147 + 18 HYDROGEN 1.0 -0.0000308 0.0000347 0.0000639 + 19 HYDROGEN 1.0 -0.0000320 0.0000158 -0.0000572 + 20 HYDROGEN 1.0 0.0000057 -0.0000424 0.0000024 + 21 HYDROGEN 1.0 -0.0000645 0.0000539 0.0000435 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6867830 -0.0001324 + 2 SYM.CRD. 0.6763819 0.0000884 + 3 SYM.CRD. 0.2350708 0.0000356 + 4 SYM.CRD. -0.8171275 0.0001026 + 5 SYM.CRD. 1.7415575 0.0001347 + 6 SYM.CRD. -1.8645494 -0.0001633 + 7 SYM.CRD. 2.3885112 -0.0003538 + 8 SYM.CRD. -0.1058344 -0.0000210 + 9 SYM.CRD. 1.4329902 0.0001493 + 10 SYM.CRD. 0.8838121 -0.0001246 + 11 SYM.CRD. 0.2821293 -0.0000270 + 12 SYM.CRD. 0.2016932 0.0001698 + 13 SYM.CRD. -2.5213776 -0.0000646 + 14 SYM.CRD. 0.3176167 -0.0000656 + 15 SYM.CRD. 1.4326847 -0.0000846 + 16 SYM.CRD. 1.7727355 0.0000403 + 17 SYM.CRD. 1.4534935 0.0001044 + 18 SYM.CRD. -1.3150028 0.0000474 + 19 SYM.CRD. -0.1336036 -0.0001071 + 20 SYM.CRD. -1.8047621 0.0001159 + 21 SYM.CRD. -1.2297757 0.0000929 + 22 SYM.CRD. 0.2218246 0.0000550 + 23 SYM.CRD. -2.1866187 0.0000254 + 24 SYM.CRD. 0.3309738 0.0001335 + 25 SYM.CRD. -0.3491271 -0.0000039 + 26 SYM.CRD. -0.3869885 0.0000287 + 27 SYM.CRD. -1.1210834 -0.0000870 + 28 SYM.CRD. 0.1787025 0.0001239 + 29 SYM.CRD. -0.0060935 -0.0002820 + 30 SYM.CRD. -2.7083151 0.0000313 + 31 SYM.CRD. 0.8485019 0.0000978 + 32 SYM.CRD. -0.3503055 -0.0000974 + 33 SYM.CRD. 0.3088902 0.0000028 + 34 SYM.CRD. -0.0014136 -0.0001291 + 35 SYM.CRD. -0.7255096 -0.0000014 + 36 SYM.CRD. 0.4840580 -0.0000810 + 37 SYM.CRD. -0.0270672 -0.0000919 + 38 SYM.CRD. 0.2353507 0.0000797 + 39 SYM.CRD. -0.2874095 -0.0000491 + 40 SYM.CRD. 0.0063486 0.0000910 + 41 SYM.CRD. -0.0072295 0.0001322 + 42 SYM.CRD. 0.0365294 0.0000174 + 43 SYM.CRD. 0.1884917 0.0001179 + 44 SYM.CRD. -0.0529344 0.0001558 + 45 SYM.CRD. 0.0793873 -0.0000534 + 46 SYM.CRD. 0.0921501 -0.0000788 + 47 SYM.CRD. 0.0385030 0.0000371 + 48 SYM.CRD. 0.3704421 -0.0000433 + 49 SYM.CRD. -0.5466763 0.0001121 + 50 SYM.CRD. -0.6839647 0.0000036 + 51 SYM.CRD. -1.4308601 -0.0000455 + 52 SYM.CRD. 0.4591789 -0.0000720 + 53 SYM.CRD. 0.6557975 0.0000251 + 54 SYM.CRD. -0.0728896 -0.0001628 + 55 SYM.CRD. -0.0245017 0.0000009 + 56 SYM.CRD. 0.6506048 -0.0001354 + 57 SYM.CRD. -0.0409336 0.0001275 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004813 RMS GRADIENT = 0.0001431 + + NSERCH: 13 E= -644.6756844748 GRAD. MAX= 0.0004813 R.M.S.= 0.0001431 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000063747 + PREDICTED ENERGY CHANGE WAS -0.0000050668 RATIO= 1.258 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006530 + RADIUS OF STEP TAKEN= 0.00653 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000349 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0853204636 -0.2037818991 0.2936338791 + CARBON 6.0 0.7838175465 2.0619576911 -0.6028198555 + CARBON 6.0 2.8150381696 0.9320053736 0.0016854615 + CARBON 6.0 2.1593073028 2.0690688764 -0.4496291676 + CARBON 6.0 -3.6164873474 0.9066866798 -0.1187978256 + CARBON 6.0 0.6975466835 -0.2329805753 0.1435348487 + CARBON 6.0 0.0603147571 0.9217592448 -0.3061162731 + OXYGEN 8.0 0.6330632919 -2.4963610115 0.8639194898 + OXYGEN 8.0 -1.9502133980 1.2293411342 1.5958964898 + OXYGEN 8.0 -1.3069121516 -1.5351356502 0.3514654072 + CARBON 6.0 0.0360270425 -1.5073192488 0.4848999336 + CARBON 6.0 -2.2458878003 1.0461439811 0.4420630690 + OXYGEN 8.0 -1.3062144241 0.9757706641 -0.5521888732 + HYDROGEN 1.0 -1.6785889818 -2.3756111576 0.6101418950 + HYDROGEN 1.0 2.5718087424 -1.0918437783 0.6412644793 + HYDROGEN 1.0 0.2568178838 2.9254963589 -0.9530073815 + HYDROGEN 1.0 3.8797559868 0.9312182133 0.1226607283 + HYDROGEN 1.0 2.7140402872 2.9574945712 -0.6796521222 + HYDROGEN 1.0 -3.6968637631 -0.0425004426 -0.6299193691 + HYDROGEN 1.0 -4.3428047110 0.9669327310 0.6752573187 + HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231295 1.0705941 + 2 STRETCH 1 6 2.6383839 1.3961727 + 3 STRETCH 1 3 2.6101040 1.3812076 + 4 STRETCH 2 7 2.6127072 1.3825852 + 5 STRETCH 2 4 2.6154040 1.3840123 + 6 STRETCH 2 16 2.0230300 1.0705414 + 7 STRETCH 3 4 2.6229650 1.3880134 + 8 STRETCH 3 17 2.0249714 1.0715688 + 9 STRETCH 4 18 2.0264520 1.0723523 + 10 STRETCH 5 20 2.0367793 1.0778173 + 11 STRETCH 5 12 2.8109040 1.4874664 + 12 STRETCH 5 21 2.0450922 1.0822162 + 13 STRETCH 5 19 2.0428819 1.0810466 + 14 STRETCH 6 11 2.7889164 1.4758311 + 15 STRETCH 6 7 2.6332196 1.3934399 + 16 STRETCH 7 13 2.6258835 1.3895578 + 17 STRETCH 8 11 2.2976393 1.2158584 + 18 STRETCH 9 12 2.2773481 1.2051208 + 19 STRETCH 10 14 1.8041255 0.9547022 + 20 STRETCH 10 11 2.5508251 1.3498386 + 21 STRETCH 12 13 2.5886317 1.3698450 + 22 BEND 1 3 17 2.0949424 120.0313563 + 23 BEND 1 3 4 2.0860773 119.5234248 + 24 BEND 1 6 11 2.0249814 116.0228854 + 25 BEND 1 6 7 2.0622618 118.1588947 + 26 BEND 2 7 13 2.0314866 116.3956111 + 27 BEND 2 4 3 2.0958916 120.0857434 + 28 BEND 2 7 6 2.1098877 120.8876623 + 29 BEND 2 4 18 2.0882096 119.6455957 + 30 BEND 3 1 6 2.1171951 121.3063439 + 31 BEND 3 1 15 2.1067651 120.7087486 + 32 BEND 3 4 18 2.0990825 120.2685654 + 33 BEND 4 3 17 2.1021647 120.4451657 + 34 BEND 4 2 16 2.1191755 121.4198142 + 35 BEND 4 2 7 2.0950404 120.0369731 + 36 BEND 5 12 13 1.9321975 110.7067633 + 37 BEND 5 12 9 2.2159674 126.9655821 + 38 BEND 6 11 8 2.1584320 123.6690422 + 39 BEND 6 7 13 2.1401469 122.6213866 + 40 BEND 6 1 15 2.0592227 117.9847714 + 41 BEND 6 11 10 2.0273676 116.1596048 + 42 BEND 7 13 12 2.1508478 123.2344996 + 43 BEND 7 6 11 2.1959411 125.8181565 + 44 BEND 7 2 16 2.0689625 118.5428192 + 45 BEND 8 11 10 2.0973806 120.1710590 + 46 BEND 9 12 13 2.1346321 122.3054098 + 47 BEND 11 10 14 1.9591655 112.2519151 + 48 BEND 12 5 19 1.9061489 109.2142893 + 49 BEND 12 5 21 1.9181728 109.9032076 + 50 BEND 12 5 20 1.9154857 109.7492477 + 51 BEND 19 5 21 1.8803151 107.7341212 + 52 BEND 19 5 20 1.9254875 110.3223064 + 53 BEND 20 5 21 1.9179147 109.8884202 + 54 TORSION 1 6 7 13 3.0839840 176.6992659 + 55 TORSION 1 3 4 18 3.1414042 179.9892019 + 56 TORSION 1 6 7 2 0.0066097 0.3787094 + 57 TORSION 1 3 4 2 0.0017803 0.1020026 + 58 TORSION 1 6 11 10 3.1322679 179.4657315 + 59 TORSION 1 6 11 8 -0.0127716 -0.7317599 + 60 TORSION 2 7 6 11 -3.1366496 -179.7167835 + 61 TORSION 2 4 3 17 -3.1412771 -179.9819221 + 62 TORSION 2 7 13 12 -1.8810030 -107.7735357 + 63 TORSION 3 1 6 7 -0.0045611 -0.2613303 + 64 TORSION 3 4 2 16 -3.1372974 -179.7539007 + 65 TORSION 3 4 2 7 0.0002538 0.0145436 + 66 TORSION 3 1 6 11 3.1385355 179.8248388 + 67 TORSION 4 2 7 13 -3.0857618 -176.8011265 + 68 TORSION 4 3 1 15 3.1396342 179.8877906 + 69 TORSION 4 2 7 6 -0.0045475 -0.2605551 + 70 TORSION 4 3 1 6 0.0004318 0.0247390 + 71 TORSION 5 12 13 7 -3.0086713 -172.3841690 + 72 TORSION 6 11 10 14 -3.1130004 -178.3617841 + 73 TORSION 6 7 13 12 1.3221110 75.7513813 + 74 TORSION 6 7 2 16 3.1331191 179.5145027 + 75 TORSION 6 1 3 17 -3.1397023 -179.8916890 + 76 TORSION 7 6 11 10 -0.0076896 -0.4405797 + 77 TORSION 7 6 11 8 3.1304562 179.3619290 + 78 TORSION 7 2 4 18 -3.1393824 -179.8733604 + 79 TORSION 7 6 1 15 3.1393587 179.8720051 + 80 TORSION 7 13 12 9 0.1609332 9.2207911 + 81 TORSION 8 11 10 14 0.0319105 1.8283344 + 82 TORSION 9 12 5 19 -2.1397730 -122.5999608 + 83 TORSION 9 12 5 21 2.0841816 119.4148119 + 84 TORSION 9 12 5 20 -0.0269201 -1.5424054 + 85 TORSION 11 6 1 15 -0.0007300 -0.0418259 + 86 TORSION 11 6 7 13 -0.0592753 -3.3962270 + 87 TORSION 13 12 5 19 1.0314522 59.0978577 + 88 TORSION 13 12 5 21 -1.0277785 -58.8873696 + 89 TORSION 13 12 5 20 -3.1388802 -179.8445868 + 90 TORSION 13 7 2 16 0.0519049 2.9739313 + 91 TORSION 15 1 3 17 -0.0004998 -0.0286374 + 92 TORSION 16 2 4 18 0.0062517 0.3581953 + 93 TORSION 17 3 4 18 -0.0016532 -0.0947227 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624473 * 1.3812076 * 2.3924391 * 5.8235601 + 2 CARB 2.7624473 * 0.0000000 2.4016819 * 1.3840123 * 4.5751078 + 3 CARB 1.3812076 * 2.4016819 * 0.0000000 1.3880134 * 6.4327038 + 4 CARB 2.3924391 * 1.3840123 * 1.3880134 * 0.0000000 5.9008801 + 5 CARB 5.8235601 4.5751078 6.4327038 5.9008801 0.0000000 + 6 CARB 1.3961727 * 2.4147939 * 2.4209675 * 2.7907023 * 4.4697371 + 7 CARB 2.3931551 * 1.3825852 * 2.7718853 * 2.3963900 * 3.6816014 + 8 OXYG 2.7731202 * 4.7908580 4.1542939 4.9897877 5.5321919 + 9 OXYG 4.4760768 3.6059020 5.0336408 4.6666346 2.4126233 * + 10 OXYG 3.6445973 4.2685936 4.8165969 5.0642591 3.3937857 + 11 CARB 2.4362668 * 3.8055306 3.7291693 4.2628882 4.4195856 + 12 CARB 4.5104003 3.3619596 5.0813317 4.6094722 1.4874664 * + 13 OXYG 3.6890743 2.3559710 * 4.1585352 3.6353350 2.3515870 * + 14 HYDR 4.3570671 5.2179248 5.6127739 5.9672224 3.8807580 + 15 HYDR 1.0705941 * 3.8329000 2.1363959 * 3.3692099 6.5472763 + 16 HYDR 3.8327430 1.0705414 * 3.3808188 2.1462348 * 4.4467956 + 17 HYDR 2.1301305 * 3.3748672 1.0715688 * 2.1405989 * 7.5001712 + 18 HYDR 3.3669338 2.1292368 * 2.1393990 * 1.0723523 * 6.6780200 + 19 HYDR 5.8576972 4.9503518 6.6146393 6.2278382 1.0810466 * + 20 HYDR 6.5449983 5.3958147 7.1895503 6.6901072 1.0778173 * + 21 HYDR 6.2848602 4.6042158 6.7105785 5.9833523 1.0822162 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961727 * 2.3931551 * 2.7731202 * 4.4760768 3.6445973 + 2 CARB 2.4147939 * 1.3825852 * 4.7908580 3.6059020 4.2685936 + 3 CARB 2.4209675 * 2.7718853 * 4.1542939 5.0336408 4.8165969 + 4 CARB 2.7907023 * 2.3963900 * 4.9897877 4.6666346 5.0642591 + 5 CARB 4.4697371 3.6816014 5.5321919 2.4126233 * 3.3937857 + 6 CARB 0.0000000 1.3934399 * 2.3761320 * 3.3553498 2.3993120 * + 7 CARB 1.3934399 * 0.0000000 3.6579462 2.7846872 * 2.8875692 * + 8 OXYG 2.3761320 * 3.6579462 0.0000000 4.5923812 2.2248749 * + 9 OXYG 3.3553498 2.7846872 * 4.5923812 0.0000000 3.0991575 + 10 OXYG 2.3993120 * 2.8875692 * 2.2248749 * 3.0991575 0.0000000 + 11 CARB 1.4758311 * 2.5547444 * 1.2158584 * 3.5593222 1.3498386 * + 12 CARB 3.2232104 2.4277179 * 4.5842844 1.2051208 * 2.7482518 * + 13 OXYG 2.4413459 * 1.3895578 * 4.2215944 2.2568348 * 2.6685655 * + 14 HYDR 3.2333587 3.8387455 2.3286734 * 3.7471553 0.9547022 * + 15 HYDR 2.1209052 * 3.3555520 2.4043664 * 5.1718378 3.9147116 + 16 HYDR 3.3723320 2.1147208 * 5.7305603 3.7742338 4.9034823 + 17 HYDR 3.3885470 3.8434451 4.7789933 6.0206182 5.7477630 + 18 HYDR 3.8630318 3.3654133 6.0380145 5.4699084 6.1167792 + 19 HYDR 4.4660225 3.8924331 5.1962731 3.1020356 2.9837803 * + 20 HYDR 5.2084223 4.5113851 6.0654150 2.5769998 * 3.9473828 + 21 HYDR 4.9885648 3.9712564 6.3303493 3.0958640 4.2463709 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362668 * 4.5104003 3.6890743 4.3570671 1.0705941 * + 2 CARB 3.8055306 3.3619596 2.3559710 * 5.2179248 3.8329000 + 3 CARB 3.7291693 5.0813317 4.1585352 5.6127739 2.1363959 * + 4 CARB 4.2628882 4.6094722 3.6353350 5.9672224 3.3692099 + 5 CARB 4.4195856 1.4874664 * 2.3515870 * 3.8807580 6.5472763 + 6 CARB 1.4758311 * 3.2232104 2.4413459 * 3.2333587 2.1209052 * + 7 CARB 2.5547444 * 2.4277179 * 1.3895578 * 3.8387455 3.3555520 + 8 OXYG 1.2158584 * 4.5842844 4.2215944 2.3286734 * 2.4043664 * + 9 OXYG 3.5593222 1.2051208 * 2.2568348 * 3.7471553 5.1718378 + 10 OXYG 1.3498386 * 2.7482518 * 2.6685655 * 0.9547022 * 3.9147116 + 11 CARB 0.0000000 3.4247839 3.0071416 1.9260126 * 2.5743462 * + 12 CARB 3.4247839 0.0000000 1.3698450 * 3.4725332 5.2745495 + 13 OXYG 3.0071416 1.3698450 * 0.0000000 3.5667122 4.5539460 + 14 HYDR 1.9260126 * 3.4725332 3.5667122 0.0000000 4.4401473 + 15 HYDR 2.5743462 * 5.2745495 4.5539460 4.4401473 0.0000000 + 16 HYDR 4.6654239 3.4266197 2.5308409 * 5.8558498 4.9030508 + 17 HYDR 4.5663918 6.1350418 5.2298849 6.4859816 2.4642353 * + 18 HYDR 5.3350257 5.4325310 4.4839630 7.0285686 4.2617123 + 19 HYDR 4.1620896 2.1070416 * 2.5996389 * 3.3248445 6.4817656 + 20 HYDR 5.0331229 2.1113300 * 3.2752989 4.2749135 7.2146792 + 21 HYDR 5.1659099 2.1165483 * 2.6089451 * 4.8091759 7.1079509 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327430 2.1301305 * 3.3669338 5.8576972 6.5449983 + 2 CARB 1.0705414 * 3.3748672 2.1292368 * 4.9503518 5.3958147 + 3 CARB 3.3808188 1.0715688 * 2.1393990 * 6.6146393 7.1895503 + 4 CARB 2.1462348 * 2.1405989 * 1.0723523 * 6.2278382 6.6901072 + 5 CARB 4.4467956 7.5001712 6.6780200 1.0810466 * 1.0778173 * + 6 CARB 3.3723320 3.3885470 3.8630318 4.4660225 5.2084223 + 7 CARB 2.1147208 * 3.8434451 3.3654133 3.8924331 4.5113851 + 8 OXYG 5.7305603 4.7789933 6.0380145 5.1962731 6.0654150 + 9 OXYG 3.7742338 6.0206182 5.4699084 3.1020356 2.5769998 * + 10 OXYG 4.9034823 5.7477630 6.1167792 2.9837803 * 3.9473828 + 11 CARB 4.6654239 4.5663918 5.3350257 4.1620896 5.0331229 + 12 CARB 3.4266197 6.1350418 5.4325310 2.1070416 * 2.1113300 * + 13 OXYG 2.5308409 * 5.2298849 4.4839630 2.5996389 * 3.2752989 + 14 HYDR 5.8558498 6.4859816 7.0285686 3.3248445 4.2749135 + 15 HYDR 4.9030508 2.4642353 * 4.2617123 6.4817656 7.2146792 + 16 HYDR 0.0000000 4.2731590 2.4725875 * 4.9542900 5.2577320 + 17 HYDR 4.2731590 0.0000000 2.4715167 * 7.6759150 8.2411858 + 18 HYDR 2.4725875 * 2.4715167 * 0.0000000 7.0782861 7.4563515 + 19 HYDR 4.9542900 7.6759150 7.0782861 0.0000000 1.7719146 * + 20 HYDR 5.2577320 8.2411858 7.4563515 1.7719146 * 0.0000000 + 21 HYDR 4.2415227 7.7762407 6.6374283 1.7471616 * 1.7681905 * + + 21 HYDR + + 1 CARB 6.2848602 + 2 CARB 4.6042158 + 3 CARB 6.7105785 + 4 CARB 5.9833523 + 5 CARB 1.0822162 * + 6 CARB 4.9885648 + 7 CARB 3.9712564 + 8 OXYG 6.3303493 + 9 OXYG 3.0958640 + 10 OXYG 4.2463709 + 11 CARB 5.1659099 + 12 CARB 2.1165483 * + 13 OXYG 2.6089451 * + 14 HYDR 4.8091759 + 15 HYDR 7.1079509 + 16 HYDR 4.2415227 + 17 HYDR 7.7762407 + 18 HYDR 6.6374283 + 19 HYDR 1.7471616 * + 20 HYDR 1.7681905 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 214.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 214.8 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756809207 -644.6756809207 0.000741105 0.000191004 0.000000000 0.000000000 26073117 590623 + 2 1 0 -644.6756861419 -0.0000052213 0.000233689 0.000062662 0.000000000 0.000000000 22317492 776809 + 3 2 0 -644.6756868134 -0.0000006715 0.000062817 0.000017031 0.000000000 0.000000000 21103226 807997 + 4 3 0 -644.6756868332 -0.0000000198 0.000027940 0.000012746 0.000000000 0.000000000 19454537 848122 + 5 4 0 -644.6756868412 -0.0000000080 0.000014452 0.000003500 0.000000000 0.000000000 18440575 871874 + 6 5 0 -644.6756868422 -0.0000000009 0.000007593 0.000001650 0.000000000 0.000000000 17069752 904116 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756868422 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.92 TOTAL CPU TIME = 222.7 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 222.9 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 222.9 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 223.1 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 14 ENERGY= -644.6756868 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001309 0.0001355 0.0001534 + 2 CARBON 6.0 0.0001380 0.0000709 -0.0000159 + 3 CARBON 6.0 -0.0000427 -0.0000787 0.0000976 + 4 CARBON 6.0 -0.0000705 0.0000060 -0.0000685 + 5 CARBON 6.0 -0.0000811 -0.0000383 0.0002478 + 6 CARBON 6.0 -0.0000108 -0.0000418 -0.0003259 + 7 CARBON 6.0 -0.0000127 -0.0001175 0.0002467 + 8 OXYGEN 8.0 -0.0000363 0.0000709 0.0000042 + 9 OXYGEN 8.0 -0.0000285 0.0002330 -0.0000157 + 10 OXYGEN 8.0 -0.0000189 -0.0000651 -0.0000743 + 11 CARBON 6.0 0.0000389 -0.0000543 0.0000505 + 12 CARBON 6.0 0.0000287 -0.0001519 -0.0000430 + 13 OXYGEN 8.0 -0.0000101 -0.0000237 -0.0001180 + 14 HYDROGEN 1.0 0.0000070 0.0000715 0.0000927 + 15 HYDROGEN 1.0 -0.0000464 -0.0000492 -0.0000540 + 16 HYDROGEN 1.0 -0.0000421 -0.0000053 0.0000548 + 17 HYDROGEN 1.0 0.0000104 -0.0000104 -0.0000990 + 18 HYDROGEN 1.0 -0.0000047 0.0000189 0.0000648 + 19 HYDROGEN 1.0 0.0000368 0.0000775 -0.0001609 + 20 HYDROGEN 1.0 0.0000134 -0.0000337 0.0000003 + 21 HYDROGEN 1.0 0.0000007 -0.0000143 -0.0000376 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7040377 -0.0000037 + 2 SYM.CRD. 0.7982468 0.0000772 + 3 SYM.CRD. 0.2445915 0.0001290 + 4 SYM.CRD. -0.7645985 0.0001567 + 5 SYM.CRD. 1.7103713 0.0000035 + 6 SYM.CRD. -1.9534393 -0.0001239 + 7 SYM.CRD. 2.2376737 -0.0002122 + 8 SYM.CRD. -0.0989913 0.0000013 + 9 SYM.CRD. 1.4374286 -0.0000235 + 10 SYM.CRD. 0.8767593 -0.0000187 + 11 SYM.CRD. 0.2537945 0.0000391 + 12 SYM.CRD. 0.5081730 0.0000038 + 13 SYM.CRD. -2.3674747 -0.0000140 + 14 SYM.CRD. 0.3496432 -0.0000231 + 15 SYM.CRD. 1.4519962 -0.0000039 + 16 SYM.CRD. 1.8127034 0.0000257 + 17 SYM.CRD. 1.7425853 0.0000646 + 18 SYM.CRD. -1.3872173 -0.0000482 + 19 SYM.CRD. -0.0981190 -0.0001072 + 20 SYM.CRD. -1.7511637 0.0000463 + 21 SYM.CRD. -1.1695887 -0.0000114 + 22 SYM.CRD. -0.1937366 0.0000943 + 23 SYM.CRD. -1.9516209 -0.0000379 + 24 SYM.CRD. 0.4797152 0.0000092 + 25 SYM.CRD. -0.2822417 -0.0000840 + 26 SYM.CRD. -0.3687236 0.0000166 + 27 SYM.CRD. -0.2205929 0.0000133 + 28 SYM.CRD. 0.1981928 -0.0001426 + 29 SYM.CRD. -0.1210375 -0.0000858 + 30 SYM.CRD. -1.8314834 0.0000805 + 31 SYM.CRD. 1.0045595 0.0000912 + 32 SYM.CRD. -0.2863625 -0.0000051 + 33 SYM.CRD. 0.2478544 -0.0000675 + 34 SYM.CRD. 0.0064264 -0.0000286 + 35 SYM.CRD. -0.7481653 -0.0000287 + 36 SYM.CRD. 0.4785996 -0.0000892 + 37 SYM.CRD. -0.0515215 -0.0000183 + 38 SYM.CRD. 0.2978108 0.0000296 + 39 SYM.CRD. -0.7980175 -0.0000498 + 40 SYM.CRD. -0.1978607 0.0000182 + 41 SYM.CRD. -0.0811057 0.0000110 + 42 SYM.CRD. 0.4107926 -0.0000003 + 43 SYM.CRD. 0.2889635 0.0000970 + 44 SYM.CRD. -0.0202129 0.0000621 + 45 SYM.CRD. 0.2031625 -0.0000874 + 46 SYM.CRD. 0.1683592 0.0000288 + 47 SYM.CRD. 0.0721682 -0.0000172 + 48 SYM.CRD. 1.1537051 -0.0000447 + 49 SYM.CRD. -0.1717622 0.0000647 + 50 SYM.CRD. -0.8145316 0.0000104 + 51 SYM.CRD. -1.7241053 0.0000752 + 52 SYM.CRD. 0.4001687 -0.0000533 + 53 SYM.CRD. 0.8491818 0.0001185 + 54 SYM.CRD. -0.0607614 -0.0000785 + 55 SYM.CRD. -0.6634755 -0.0000142 + 56 SYM.CRD. 0.7549306 -0.0000840 + 57 SYM.CRD. 0.0259848 0.0000902 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003259 RMS GRADIENT = 0.0000942 + + NSERCH: 14 E= -644.6756868422 GRAD. MAX= 0.0003259 R.M.S.= 0.0000942 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000023674 + PREDICTED ENERGY CHANGE WAS -0.0000017439 RATIO= 1.357 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005744 + RADIUS OF STEP TAKEN= 0.00574 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000371 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0848040242 -0.2032169193 0.2949716134 + CARBON 6.0 0.7835937161 2.0615480971 -0.6043600121 + CARBON 6.0 2.8146092423 0.9325524119 0.0026069798 + CARBON 6.0 2.1591088345 2.0689897735 -0.4503788321 + CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589186 + CARBON 6.0 0.6972171954 -0.2327870166 0.1441324837 + CARBON 6.0 0.0601326317 0.9217108683 -0.3067299939 + OXYGEN 8.0 0.6330524423 -2.4961230545 0.8646720748 + OXYGEN 8.0 -1.9490291721 1.2282211982 1.5964266504 + OXYGEN 8.0 -1.3068343829 -1.5362142111 0.3496979704 + CARBON 6.0 0.0359618690 -1.5074108483 0.4847368664 + CARBON 6.0 -2.2455815029 1.0464759084 0.4425560341 + OXYGEN 8.0 -1.3064327363 0.9756543376 -0.5523337970 + HYDROGEN 1.0 -1.6780201454 -2.3773392951 0.6072956186 + HYDROGEN 1.0 2.5719439157 -1.0904461750 0.6437788952 + HYDROGEN 1.0 0.2571666462 2.9249127008 -0.9558152271 + HYDROGEN 1.0 3.8791917646 0.9319904092 0.1247461397 + HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253970 + HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279375 + HYDROGEN 1.0 -4.3427431970 0.9685605178 0.6757846949 + HYDROGEN 1.0 -3.7979493277 1.6899517429 -0.8440119516 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231082 1.0705828 + 2 STRETCH 1 6 2.6381983 1.3960745 + 3 STRETCH 1 3 2.6103298 1.3813272 + 4 STRETCH 2 7 2.6124794 1.3824646 + 5 STRETCH 2 4 2.6156207 1.3841270 + 6 STRETCH 2 16 2.0230174 1.0705348 + 7 STRETCH 3 4 2.6228190 1.3879362 + 8 STRETCH 3 17 2.0249666 1.0715663 + 9 STRETCH 4 18 2.0264473 1.0723498 + 10 STRETCH 5 20 2.0367563 1.0778051 + 11 STRETCH 5 12 2.8108884 1.4874582 + 12 STRETCH 5 21 2.0450556 1.0821969 + 13 STRETCH 5 19 2.0428721 1.0810414 + 14 STRETCH 6 11 2.7888257 1.4757831 + 15 STRETCH 6 7 2.6334531 1.3935634 + 16 STRETCH 7 13 2.6257891 1.3895078 + 17 STRETCH 8 11 2.2977232 1.2159029 + 18 STRETCH 9 12 2.2774076 1.2051523 + 19 STRETCH 10 14 1.8042943 0.9547915 + 20 STRETCH 10 11 2.5508969 1.3498766 + 21 STRETCH 12 13 2.5888707 1.3699715 + 22 BEND 1 3 17 2.0947841 120.0222893 + 23 BEND 1 3 4 2.0860932 119.5243360 + 24 BEND 1 6 11 2.0249524 116.0212266 + 25 BEND 1 6 7 2.0621180 118.1506560 + 26 BEND 2 7 13 2.0315348 116.3983716 + 27 BEND 2 4 3 2.0958413 120.0828625 + 28 BEND 2 7 6 2.1100184 120.8951466 + 29 BEND 2 4 18 2.0883178 119.6517969 + 30 BEND 3 1 6 2.1172626 121.3102138 + 31 BEND 3 1 15 2.1059408 120.6615171 + 32 BEND 3 4 18 2.0990246 120.2652497 + 33 BEND 4 3 17 2.1023072 120.4533302 + 34 BEND 4 2 16 2.1186651 121.3905708 + 35 BEND 4 2 7 2.0950175 120.0356620 + 36 BEND 5 12 13 1.9317616 110.6817896 + 37 BEND 5 12 9 2.2164447 126.9929261 + 38 BEND 6 11 8 2.1584342 123.6691722 + 39 BEND 6 7 13 2.1400009 122.6130215 + 40 BEND 6 1 15 2.0599802 118.0281706 + 41 BEND 6 11 10 2.0275775 116.1716310 + 42 BEND 7 13 12 2.1505885 123.2196444 + 43 BEND 7 6 11 2.1961148 125.8281109 + 44 BEND 7 2 16 2.0694962 118.5733954 + 45 BEND 8 11 10 2.0971687 120.1589180 + 46 BEND 9 12 13 2.1346166 122.3045235 + 47 BEND 11 10 14 1.9590037 112.2426431 + 48 BEND 12 5 19 1.9056674 109.1867010 + 49 BEND 12 5 21 1.9180009 109.8933547 + 50 BEND 12 5 20 1.9157867 109.7664905 + 51 BEND 19 5 21 1.8801846 107.7266421 + 52 BEND 19 5 20 1.9256908 110.3339535 + 53 BEND 20 5 21 1.9181797 109.9036007 + 54 TORSION 1 6 7 13 3.0851234 176.7645517 + 55 TORSION 1 3 4 18 -3.1412968 -179.9830460 + 56 TORSION 1 6 7 2 0.0071118 0.4074747 + 57 TORSION 1 3 4 2 0.0022178 0.1270695 + 58 TORSION 1 6 11 10 3.1331163 179.5143398 + 59 TORSION 1 6 11 8 -0.0118329 -0.6779728 + 60 TORSION 2 7 6 11 -3.1350128 -179.6230020 + 61 TORSION 2 4 3 17 -3.1407143 -179.9496748 + 62 TORSION 2 7 13 12 -1.8812078 -107.7852694 + 63 TORSION 3 1 6 7 -0.0045847 -0.2626831 + 64 TORSION 3 4 2 16 -3.1373789 -179.7585677 + 65 TORSION 3 4 2 7 0.0002863 0.0164059 + 66 TORSION 3 1 6 11 3.1374879 179.7648140 + 67 TORSION 4 2 7 13 -3.0868647 -176.8643176 + 68 TORSION 4 3 1 15 3.1395504 179.8829867 + 69 TORSION 4 2 7 6 -0.0050583 -0.2898172 + 70 TORSION 4 3 1 6 -0.0000100 -0.0005753 + 71 TORSION 5 12 13 7 -3.0096228 -172.4386851 + 72 TORSION 6 11 10 14 -3.1139241 -178.4147095 + 73 TORSION 6 7 13 12 1.3212923 75.7044751 + 74 TORSION 6 7 2 16 3.1327168 179.4914517 + 75 TORSION 6 1 3 17 -3.1402691 -179.9241668 + 76 TORSION 7 6 11 10 -0.0079545 -0.4557574 + 77 TORSION 7 6 11 8 3.1302817 179.3519300 + 78 TORSION 7 2 4 18 -3.1393963 -179.8741561 + 79 TORSION 7 6 1 15 3.1389883 179.8507841 + 80 TORSION 7 13 12 9 0.1590240 9.1114058 + 81 TORSION 8 11 10 14 0.0308993 1.7704005 + 82 TORSION 9 12 5 19 -2.1389226 -122.5512372 + 83 TORSION 9 12 5 21 2.0855778 119.4948061 + 84 TORSION 9 12 5 20 -0.0259347 -1.4859511 + 85 TORSION 11 6 1 15 -0.0021244 -0.1217188 + 86 TORSION 11 6 7 13 -0.0570011 -3.2659250 + 87 TORSION 13 12 5 19 1.0313001 59.0891415 + 88 TORSION 13 12 5 21 -1.0273848 -58.8648153 + 89 TORSION 13 12 5 20 -3.1388974 -179.8455725 + 90 TORSION 13 7 2 16 0.0509104 2.9169513 + 91 TORSION 15 1 3 17 -0.0007087 -0.0406048 + 92 TORSION 16 2 4 18 0.0061238 0.3508703 + 93 TORSION 17 3 4 18 -0.0010435 -0.0597903 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624457 * 1.3813272 * 2.3924865 * 5.8231204 + 2 CARB 2.7624457 * 0.0000000 2.4016795 * 1.3841270 * 4.5745246 + 3 CARB 1.3813272 * 2.4016795 * 0.0000000 1.3879362 * 6.4321301 + 4 CARB 2.3924865 * 1.3841270 * 1.3879362 * 0.0000000 5.9003280 + 5 CARB 5.8231204 4.5745246 6.4321301 5.9003280 0.0000000 + 6 CARB 1.3960745 * 2.4148862 * 2.4210317 * 2.7908327 * 4.4695839 + 7 CARB 2.3930737 * 1.3824646 * 2.7718132 * 2.3963691 * 3.6813312 + 8 OXYG 2.7730056 * 4.7909377 4.1542944 4.9898359 5.5328087 + 9 OXYG 4.4737692 3.6062617 5.0318915 4.6661657 2.4129264 * + 10 OXYG 3.6445971 4.2689589 4.8168017 5.0646205 3.3951934 + 11 CARB 2.4361213 * 3.8055950 3.7291757 4.2629609 4.4201184 + 12 CARB 4.5095179 3.3618904 5.0805575 4.6091392 1.4874582 * + 13 OXYG 3.6889227 2.3558613 * 4.1584617 3.6353481 2.3513287 * + 14 HYDR 4.3569714 5.2183688 5.6129093 5.9675855 3.8829659 + 15 HYDR 1.0705828 * 3.8328990 2.1360036 * 3.3689241 6.5474854 + 16 HYDR 3.8327433 1.0705348 * 3.3806191 2.1460322 * 4.4467173 + 17 HYDR 2.1301408 * 3.3749405 1.0715663 * 2.1406124 * 7.4995052 + 18 HYDR 3.3669692 2.1294034 * 2.1392925 * 1.0723498 * 6.6774588 + 19 HYDR 5.8573817 4.9493191 6.6141364 6.2270806 1.0810414 * + 20 HYDR 6.5445736 5.3956207 7.1890304 6.6897884 1.0778051 * + 21 HYDR 6.2839604 4.6028310 6.7094223 5.9820698 1.0821969 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960745 * 2.3930737 * 2.7730056 * 4.4737692 3.6445971 + 2 CARB 2.4148862 * 1.3824646 * 4.7909377 3.6062617 4.2689589 + 3 CARB 2.4210317 * 2.7718132 * 4.1542944 5.0318915 4.8168017 + 4 CARB 2.7908327 * 2.3963691 * 4.9898359 4.6661657 5.0646205 + 5 CARB 4.4695839 3.6813312 5.5328087 2.4129264 * 3.3951934 + 6 CARB 0.0000000 1.3935634 * 2.3761280 * 3.3535538 2.3994588 * + 7 CARB 1.3935634 * 0.0000000 3.6581428 2.7843644 * 2.8880603 * + 8 OXYG 2.3761280 * 3.6581428 0.0000000 4.5905719 2.2248111 * + 9 OXYG 3.3535538 2.7843644 * 4.5905719 0.0000000 3.0998145 + 10 OXYG 2.3994588 * 2.8880603 * 2.2248111 * 3.0998145 0.0000000 + 11 CARB 1.4757831 * 2.5549239 * 1.2159029 * 3.5580509 1.3498766 * + 12 CARB 3.2226750 2.4276148 * 4.5841818 1.2051523 * 2.7495740 * + 13 OXYG 2.4413129 * 1.3895078 * 4.2216995 2.2569651 * 2.6689221 * + 14 HYDR 3.2334775 3.8393163 2.3283919 * 3.7485854 0.9547915 * + 15 HYDR 2.1212793 * 3.3558068 2.4049993 * 5.1694249 3.9153689 + 16 HYDR 3.3726246 2.1149354 * 5.7308894 3.7762416 4.9042958 + 17 HYDR 3.3885166 3.8433696 4.7787941 6.0184513 5.7478261 + 18 HYDR 3.8631603 3.3654176 6.0380310 5.4699208 6.1171690 + 19 HYDR 4.4658100 3.8917934 5.1970062 3.1017155 2.9844675 * + 20 HYDR 5.2083674 4.5114128 6.0661564 2.5777649 * 3.9493001 + 21 HYDR 4.9879731 3.9703479 6.3306082 3.0963594 4.2472042 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4361213 * 4.5095179 3.6889227 4.3569714 1.0705828 * + 2 CARB 3.8055950 3.3618904 2.3558613 * 5.2183688 3.8328990 + 3 CARB 3.7291757 5.0805575 4.1584617 5.6129093 2.1360036 * + 4 CARB 4.2629609 4.6091392 3.6353481 5.9675855 3.3689241 + 5 CARB 4.4201184 1.4874582 * 2.3513287 * 3.8829659 6.5474854 + 6 CARB 1.4757831 * 3.2226750 2.4413129 * 3.2334775 2.1212793 * + 7 CARB 2.5549239 * 2.4276148 * 1.3895078 * 3.8393163 3.3558068 + 8 OXYG 1.2159029 * 4.5841818 4.2216995 2.3283919 * 2.4049993 * + 9 OXYG 3.5580509 1.2051523 * 2.2569651 * 3.7485854 5.1694249 + 10 OXYG 1.3498766 * 2.7495740 * 2.6689221 * 0.9547915 * 3.9153689 + 11 CARB 0.0000000 3.4248441 3.0071833 1.9260141 * 2.5749483 * + 12 CARB 3.4248441 0.0000000 1.3699715 * 3.4744461 5.2740381 + 13 OXYG 3.0071833 1.3699715 * 0.0000000 3.5672656 4.5542576 + 14 HYDR 1.9260141 * 3.4744461 3.5672656 0.0000000 4.4406778 + 15 HYDR 2.5749483 * 5.2740381 4.5542576 4.4406778 0.0000000 + 16 HYDR 4.6657919 3.4274940 2.5312543 * 5.8568029 4.9030605 + 17 HYDR 4.5662553 6.1340816 5.2298227 6.4859172 2.4634410 * + 18 HYDR 5.3350930 5.4323587 4.4840350 7.0289645 4.2612792 + 19 HYDR 4.1624794 2.1066834 * 2.5987832 * 3.3263017 6.4823561 + 20 HYDR 5.0338843 2.1115287 * 3.2752872 4.2779066 7.2148064 + 21 HYDR 5.1660019 2.1164036 * 2.6082469 * 4.8107432 7.1077193 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327433 2.1301408 * 3.3669692 5.8573817 6.5445736 + 2 CARB 1.0705348 * 3.3749405 2.1294034 * 4.9493191 5.3956207 + 3 CARB 3.3806191 1.0715663 * 2.1392925 * 6.6141364 7.1890304 + 4 CARB 2.1460322 * 2.1406124 * 1.0723498 * 6.2270806 6.6897884 + 5 CARB 4.4467173 7.4995052 6.6774588 1.0810414 * 1.0778051 * + 6 CARB 3.3726246 3.3885166 3.8631603 4.4658100 5.2083674 + 7 CARB 2.1149354 * 3.8433696 3.3654176 3.8917934 4.5114128 + 8 OXYG 5.7308894 4.7787941 6.0380310 5.1970062 6.0661564 + 9 OXYG 3.7762416 6.0184513 5.4699208 3.1017155 2.5777649 * + 10 OXYG 4.9042958 5.7478261 6.1171690 2.9844675 * 3.9493001 + 11 CARB 4.6657919 4.5662553 5.3350930 4.1624794 5.0338843 + 12 CARB 3.4274940 6.1340816 5.4323587 2.1066834 * 2.1115287 * + 13 OXYG 2.5312543 * 5.2298227 4.4840350 2.5987832 * 3.2752872 + 14 HYDR 5.8568029 6.4859172 7.0289645 3.3263017 4.2779066 + 15 HYDR 4.9030605 2.4634410 * 4.2612792 6.4823561 7.2148064 + 16 HYDR 0.0000000 4.2729870 2.4723292 * 4.9535097 5.2581939 + 17 HYDR 4.2729870 0.0000000 2.4715148 * 7.6754424 8.2404609 + 18 HYDR 2.4723292 * 2.4715148 * 0.0000000 7.0774483 7.4560685 + 19 HYDR 4.9535097 7.6754424 7.0774483 0.0000000 1.7720257 * + 20 HYDR 5.2581939 8.2404609 7.4560685 1.7720257 * 0.0000000 + 21 HYDR 4.2404710 7.7750558 6.6360747 1.7470585 * 1.7683290 * + + 21 HYDR + + 1 CARB 6.2839604 + 2 CARB 4.6028310 + 3 CARB 6.7094223 + 4 CARB 5.9820698 + 5 CARB 1.0821969 * + 6 CARB 4.9879731 + 7 CARB 3.9703479 + 8 OXYG 6.3306082 + 9 OXYG 3.0963594 + 10 OXYG 4.2472042 + 11 CARB 5.1660019 + 12 CARB 2.1164036 * + 13 OXYG 2.6082469 * + 14 HYDR 4.8107432 + 15 HYDR 7.1077193 + 16 HYDR 4.2404710 + 17 HYDR 7.7750558 + 18 HYDR 6.6360747 + 19 HYDR 1.7470585 * + 20 HYDR 1.7683290 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756822984 -644.6756822984 0.000540078 0.000172091 0.000000000 0.000000000 26073283 590599 + 2 1 0 -644.6756877670 -0.0000054685 0.000257199 0.000069650 0.000000000 0.000000000 22175563 781105 + 3 2 0 -644.6756885173 -0.0000007503 0.000050032 0.000016794 0.000000000 0.000000000 21108545 809587 + 4 3 0 -644.6756885405 -0.0000000232 0.000032524 0.000010480 0.000000000 0.000000000 19369377 850470 + 5 4 0 -644.6756885488 -0.0000000084 0.000010703 0.000002911 0.000000000 0.000000000 18790759 864569 + 6 5 0 -644.6756885498 -0.0000000009 0.000008802 0.000001389 0.000000000 0.000000000 17185681 900662 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756885498 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.93 TOTAL CPU TIME = 234.1 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.3 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 234.2 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.5 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 237.4 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.91% + + NSERCH= 15 ENERGY= -644.6756885 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000406 0.0000185 0.0001151 + 2 CARBON 6.0 -0.0000362 -0.0000156 -0.0000192 + 3 CARBON 6.0 0.0000157 -0.0000284 0.0000734 + 4 CARBON 6.0 -0.0000344 0.0000333 -0.0000504 + 5 CARBON 6.0 -0.0001273 -0.0000597 0.0002451 + 6 CARBON 6.0 -0.0000328 -0.0000752 -0.0002013 + 7 CARBON 6.0 0.0000230 -0.0000045 0.0001763 + 8 OXYGEN 8.0 -0.0000382 0.0000169 0.0000482 + 9 OXYGEN 8.0 0.0000325 0.0001986 0.0000811 + 10 OXYGEN 8.0 -0.0000154 -0.0000204 -0.0000595 + 11 CARBON 6.0 0.0000959 0.0000222 -0.0000844 + 12 CARBON 6.0 -0.0000574 -0.0000297 -0.0000471 + 13 OXYGEN 8.0 0.0000384 -0.0000890 -0.0001509 + 14 HYDROGEN 1.0 -0.0000252 -0.0000204 0.0001041 + 15 HYDROGEN 1.0 0.0000439 0.0000131 -0.0000392 + 16 HYDROGEN 1.0 0.0000220 0.0000228 0.0000392 + 17 HYDROGEN 1.0 0.0000064 -0.0000155 -0.0000747 + 18 HYDROGEN 1.0 0.0000120 0.0000046 0.0000592 + 19 HYDROGEN 1.0 0.0000736 0.0000913 -0.0001706 + 20 HYDROGEN 1.0 0.0000125 -0.0000352 0.0000000 + 21 HYDROGEN 1.0 0.0000318 -0.0000277 -0.0000443 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7079633 0.0000837 + 2 SYM.CRD. 0.7967431 0.0000357 + 3 SYM.CRD. 0.2173302 0.0001469 + 4 SYM.CRD. -0.7679742 0.0001848 + 5 SYM.CRD. 1.6399566 -0.0001277 + 6 SYM.CRD. -2.1249390 -0.0001383 + 7 SYM.CRD. 1.9795234 -0.0000856 + 8 SYM.CRD. -0.0604392 -0.0000259 + 9 SYM.CRD. 1.4489353 -0.0000060 + 10 SYM.CRD. 0.8850079 0.0000623 + 11 SYM.CRD. 0.2404849 0.0000237 + 12 SYM.CRD. 0.5670238 -0.0000905 + 13 SYM.CRD. -2.3278800 0.0000188 + 14 SYM.CRD. 0.3633246 0.0000184 + 15 SYM.CRD. 1.4727599 0.0000372 + 16 SYM.CRD. 1.8664212 0.0000038 + 17 SYM.CRD. 2.1641673 0.0000496 + 18 SYM.CRD. -1.6553084 -0.0000503 + 19 SYM.CRD. -0.1525633 -0.0001207 + 20 SYM.CRD. -1.8164490 -0.0000082 + 21 SYM.CRD. -1.1588410 -0.0000664 + 22 SYM.CRD. 0.0842458 0.0001010 + 23 SYM.CRD. -2.0136230 -0.0000574 + 24 SYM.CRD. 0.6154268 0.0000132 + 25 SYM.CRD. -0.2352908 -0.0001026 + 26 SYM.CRD. -0.3623134 0.0000199 + 27 SYM.CRD. 0.6279756 0.0000473 + 28 SYM.CRD. 0.1116190 -0.0001367 + 29 SYM.CRD. -0.4655529 -0.0000532 + 30 SYM.CRD. -2.1019426 0.0000849 + 31 SYM.CRD. 0.1739816 0.0001136 + 32 SYM.CRD. -0.5411508 -0.0000176 + 33 SYM.CRD. 0.3690278 -0.0000292 + 34 SYM.CRD. -0.0347665 0.0000277 + 35 SYM.CRD. -0.6957990 -0.0001137 + 36 SYM.CRD. 0.4853526 0.0000015 + 37 SYM.CRD. -0.0478470 0.0000337 + 38 SYM.CRD. 0.2391966 -0.0000157 + 39 SYM.CRD. -0.2605088 -0.0000434 + 40 SYM.CRD. 0.0233500 -0.0000558 + 41 SYM.CRD. 0.0277733 -0.0000074 + 42 SYM.CRD. -0.1774145 -0.0000092 + 43 SYM.CRD. 0.2509355 -0.0000170 + 44 SYM.CRD. -0.0068697 -0.0000127 + 45 SYM.CRD. 0.2159920 -0.0000483 + 46 SYM.CRD. 0.1349314 0.0000456 + 47 SYM.CRD. 0.0629038 0.0000013 + 48 SYM.CRD. 1.2139719 -0.0000348 + 49 SYM.CRD. -0.0721940 0.0000299 + 50 SYM.CRD. -0.4891238 0.0000205 + 51 SYM.CRD. -0.9786434 0.0001017 + 52 SYM.CRD. 0.4099727 -0.0000049 + 53 SYM.CRD. 0.6512962 0.0001125 + 54 SYM.CRD. -0.1514115 -0.0000113 + 55 SYM.CRD. -0.1387029 -0.0000237 + 56 SYM.CRD. 0.4761093 -0.0000526 + 57 SYM.CRD. 0.1322179 0.0000613 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002450 RMS GRADIENT = 0.0000770 + + NSERCH: 15 E= -644.6756885498 GRAD. MAX= 0.0002450 R.M.S.= 0.0000770 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000017076 + PREDICTED ENERGY CHANGE WAS -0.0000011277 RATIO= 1.514 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.009414 + RADIUS OF STEP TAKEN= 0.00941 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000942 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0840626783 -0.2022986063 0.2971765593 + CARBON 6.0 0.7836876027 2.0609550146 -0.6070834993 + CARBON 6.0 2.8142181024 0.9331847167 0.0037753092 + CARBON 6.0 2.1592481847 2.0686340290 -0.4520789038 + CARBON 6.0 -3.6161322104 0.9100149740 -0.1174149999 + CARBON 6.0 0.6967553271 -0.2321288945 0.1453397026 + CARBON 6.0 0.0600065947 0.9219241230 -0.3076531423 + OXYGEN 8.0 0.6326085298 -2.4953696403 0.8656906190 + OXYGEN 8.0 -1.9475938521 1.2244641101 1.5973415708 + OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413458 + CARBON 6.0 0.0356074044 -1.5069821793 0.4849922812 + CARBON 6.0 -2.2451111922 1.0461500953 0.4431869421 + OXYGEN 8.0 -1.3066040401 0.9761595327 -0.5524975737 + HYDROGEN 1.0 -1.6776197630 -2.3786128877 0.6030757134 + HYDROGEN 1.0 2.5716003681 -1.0885018101 0.6480220745 + HYDROGEN 1.0 0.2580470708 2.9239122158 -0.9606947593 + HYDROGEN 1.0 3.8785990080 0.9327855615 0.1276431293 + HYDROGEN 1.0 2.7143560129 2.9562326128 -0.6843731372 + HYDROGEN 1.0 -3.6975098544 -0.0385287918 -0.6295485934 + HYDROGEN 1.0 -4.3423757595 0.9701853496 0.6767124803 + HYDROGEN 1.0 -3.7970352170 1.6929049289 -0.8422718709 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231030 1.0705801 + 2 STRETCH 1 6 2.6378882 1.3959104 + 3 STRETCH 1 3 2.6106505 1.3814969 + 4 STRETCH 2 7 2.6121756 1.3823039 + 5 STRETCH 2 4 2.6159244 1.3842877 + 6 STRETCH 2 16 2.0230080 1.0705298 + 7 STRETCH 3 4 2.6225923 1.3878162 + 8 STRETCH 3 17 2.0249630 1.0715643 + 9 STRETCH 4 18 2.0264495 1.0723509 + 10 STRETCH 5 20 2.0367780 1.0778166 + 11 STRETCH 5 12 2.8108719 1.4874495 + 12 STRETCH 5 21 2.0449770 1.0821553 + 13 STRETCH 5 19 2.0428615 1.0810358 + 14 STRETCH 6 11 2.7886948 1.4757138 + 15 STRETCH 6 7 2.6337722 1.3937323 + 16 STRETCH 7 13 2.6256414 1.3894297 + 17 STRETCH 8 11 2.2975923 1.2158336 + 18 STRETCH 9 12 2.2774024 1.2051495 + 19 STRETCH 10 14 1.8042001 0.9547416 + 20 STRETCH 10 11 2.5508142 1.3498328 + 21 STRETCH 12 13 2.5890501 1.3700664 + 22 BEND 1 3 17 2.0945401 120.0083085 + 23 BEND 1 3 4 2.0860858 119.5239100 + 24 BEND 1 6 11 2.0249297 116.0199275 + 25 BEND 1 6 7 2.0620240 118.1452744 + 26 BEND 2 7 13 2.0315213 116.3975986 + 27 BEND 2 4 3 2.0957918 120.0800225 + 28 BEND 2 7 6 2.1100849 120.8989599 + 29 BEND 2 4 18 2.0883170 119.6517514 + 30 BEND 3 1 6 2.1173321 121.3141931 + 31 BEND 3 1 15 2.1051463 120.6159963 + 32 BEND 3 4 18 2.0990751 120.2681426 + 33 BEND 4 3 17 2.1025589 120.4677498 + 34 BEND 4 2 16 2.1181499 121.3610485 + 35 BEND 4 2 7 2.0950273 120.0362240 + 36 BEND 5 12 13 1.9313736 110.6595564 + 37 BEND 5 12 9 2.2168375 127.0154351 + 38 BEND 6 11 8 2.1583921 123.6667576 + 39 BEND 6 7 13 2.1399974 122.6128195 + 40 BEND 6 1 15 2.0607060 118.0697578 + 41 BEND 6 11 10 2.0277064 116.1790182 + 42 BEND 7 13 12 2.1503930 123.2084406 + 43 BEND 7 6 11 2.1962308 125.8347530 + 44 BEND 7 2 16 2.0700019 118.6023710 + 45 BEND 8 11 10 2.0970799 120.1538284 + 46 BEND 9 12 13 2.1346410 122.3059213 + 47 BEND 11 10 14 1.9588346 112.2329581 + 48 BEND 12 5 19 1.9052349 109.1619212 + 49 BEND 12 5 21 1.9180553 109.8964713 + 50 BEND 12 5 20 1.9158747 109.7715371 + 51 BEND 19 5 21 1.8806060 107.7507865 + 52 BEND 19 5 20 1.9254996 110.3229999 + 53 BEND 20 5 21 1.9182405 109.9070825 + 54 TORSION 1 6 7 13 3.0868378 176.8627761 + 55 TORSION 1 3 4 18 -3.1404636 -179.9353096 + 56 TORSION 1 6 7 2 0.0078547 0.4500393 + 57 TORSION 1 3 4 2 0.0029706 0.1702002 + 58 TORSION 1 6 11 10 3.1345085 179.5941076 + 59 TORSION 1 6 11 8 -0.0110837 -0.6350489 + 60 TORSION 2 7 6 11 -3.1323327 -179.4694417 + 61 TORSION 2 4 3 17 -3.1397540 -179.8946535 + 62 TORSION 2 7 13 12 -1.8833609 -107.9086316 + 63 TORSION 3 1 6 7 -0.0046048 -0.2638371 + 64 TORSION 3 4 2 16 -3.1375045 -179.7657678 + 65 TORSION 3 4 2 7 0.0002434 0.0139454 + 66 TORSION 3 1 6 11 3.1357200 179.6635227 + 67 TORSION 4 2 7 13 -3.0884956 -176.9577635 + 68 TORSION 4 3 1 15 3.1393745 179.8729095 + 69 TORSION 4 2 7 6 -0.0057756 -0.3309183 + 70 TORSION 4 3 1 6 -0.0007317 -0.0419208 + 71 TORSION 5 12 13 7 -3.0108634 -172.5097662 + 72 TORSION 6 11 10 14 -3.1157565 -178.5197001 + 73 TORSION 6 7 13 12 1.3182060 75.5276393 + 74 TORSION 6 7 2 16 3.1320777 179.4548314 + 75 TORSION 6 1 3 17 -3.1411977 -179.9773696 + 76 TORSION 7 6 11 10 -0.0084631 -0.4848984 + 77 TORSION 7 6 11 8 3.1291300 179.2859451 + 78 TORSION 7 2 4 18 -3.1395192 -179.8811971 + 79 TORSION 7 6 1 15 3.1384376 179.8192307 + 80 TORSION 7 13 12 9 0.1566646 8.9762194 + 81 TORSION 8 11 10 14 0.0296858 1.7008687 + 82 TORSION 9 12 5 19 -2.1368467 -122.4322977 + 83 TORSION 9 12 5 21 2.0873672 119.5973324 + 84 TORSION 9 12 5 20 -0.0243115 -1.3929438 + 85 TORSION 11 6 1 15 -0.0044228 -0.2534095 + 86 TORSION 11 6 7 13 -0.0533496 -3.0567048 + 87 TORSION 13 12 5 19 1.0321996 59.1406813 + 88 TORSION 13 12 5 21 -1.0267718 -58.8296887 + 89 TORSION 13 12 5 20 -3.1384504 -179.8199649 + 90 TORSION 13 7 2 16 0.0493577 2.8279861 + 91 TORSION 15 1 3 17 -0.0010915 -0.0625392 + 92 TORSION 16 2 4 18 0.0059182 0.3390897 + 93 TORSION 17 3 4 18 -0.0000029 -0.0001633 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624226 * 1.3814969 * 2.3925241 * 5.8224865 + 2 CARB 2.7624226 * 0.0000000 2.4016803 * 1.3842877 * 4.5741505 + 3 CARB 1.3814969 * 2.4016803 * 0.0000000 1.3878162 * 6.4315340 + 4 CARB 2.3925241 * 1.3842877 * 1.3878162 * 0.0000000 5.8999506 + 5 CARB 5.8224865 4.5741505 6.4315340 5.8999506 0.0000000 + 6 CARB 1.3959104 * 2.4149393 * 2.4210834 * 2.7909325 * 4.4692876 + 7 CARB 2.3930104 * 1.3823039 * 2.7717856 * 2.3963759 * 3.6810771 + 8 OXYG 2.7727427 * 4.7908228 4.1541911 4.9897169 5.5330768 + 9 OXYG 4.4699368 3.6081997 5.0298261 4.6667868 2.4131491 * + 10 OXYG 3.6444085 4.2690811 4.8168517 5.0647825 3.3963905 + 11 CARB 2.4359070 * 3.8055787 3.7291637 4.2629783 4.4204041 + 12 CARB 4.5079585 3.3625168 5.0796315 4.6092685 1.4874495 * + 13 OXYG 3.6888115 2.3556485 * 4.1584206 3.6353426 2.3510832 * + 14 HYDR 4.3566240 5.2184559 5.6128221 5.9676555 3.8848437 + 15 HYDR 1.0705801 * 3.8328841 2.1356811 * 3.3686441 6.5473657 + 16 HYDR 3.8327232 1.0705298 * 3.3804155 2.1458696 * 4.4470404 + 17 HYDR 2.1301451 * 3.3750654 1.0715643 * 2.1406533 * 7.4987711 + 18 HYDR 3.3670505 2.1295484 * 2.1392156 * 1.0723509 * 6.6770899 + 19 HYDR 5.8576634 4.9486834 6.6142216 6.2268166 1.0810358 * + 20 HYDR 6.5435371 5.3957795 7.1882577 6.6896841 1.0778166 * + 21 HYDR 6.2831084 4.6014993 6.7083263 5.9808641 1.0821553 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959104 * 2.3930104 * 2.7727427 * 4.4699368 3.6444085 + 2 CARB 2.4149393 * 1.3823039 * 4.7908228 3.6081997 4.2690811 + 3 CARB 2.4210834 * 2.7717856 * 4.1541911 5.0298261 4.8168517 + 4 CARB 2.7909325 * 2.3963759 * 4.9897169 4.6667868 5.0647825 + 5 CARB 4.4692876 3.6810771 5.5330768 2.4131491 * 3.3963905 + 6 CARB 0.0000000 1.3937323 * 2.3759796 * 3.3500082 2.3994585 * + 7 CARB 1.3937323 * 0.0000000 3.6582107 2.7840609 * 2.8883551 * + 8 OXYG 2.3759796 * 3.6582107 0.0000000 4.5858391 2.2246568 * + 9 OXYG 3.3500082 2.7840609 * 4.5858391 0.0000000 3.0979195 + 10 OXYG 2.3994585 * 2.8883551 * 2.2246568 * 3.0979195 0.0000000 + 11 CARB 1.4757138 * 2.5550867 * 1.2158336 * 3.5540409 1.3498328 * + 12 CARB 3.2213799 2.4275010 * 4.5828094 1.2051495 * 2.7497018 * + 13 OXYG 2.4413903 * 1.3894297 * 4.2217672 2.2570626 * 2.6691993 * + 14 HYDR 3.2333532 3.8395725 2.3280364 * 3.7474811 0.9547416 * + 15 HYDR 2.1215815 * 3.3560737 2.4054825 * 5.1647009 3.9158398 + 16 HYDR 3.3728879 2.1150980 * 5.7310205 3.7810747 4.9048675 + 17 HYDR 3.3884315 3.8433382 4.7784324 6.0157803 5.7476963 + 18 HYDR 3.8632609 3.3653974 6.0379084 5.4716561 6.1173375 + 19 HYDR 4.4662623 3.8916598 5.1982432 3.1010316 2.9856915 * + 20 HYDR 5.2077595 4.5113496 6.0659915 2.5782157 * 3.9506288 + 21 HYDR 4.9875129 3.9695088 6.3309181 3.0970282 4.2481813 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359070 * 4.5079585 3.6888115 4.3566240 1.0705801 * + 2 CARB 3.8055787 3.3625168 2.3556485 * 5.2184559 3.8328841 + 3 CARB 3.7291637 5.0796315 4.1584206 5.6128221 2.1356811 * + 4 CARB 4.2629783 4.6092685 3.6353426 5.9676555 3.3686441 + 5 CARB 4.4204041 1.4874495 * 2.3510832 * 3.8848437 6.5473657 + 6 CARB 1.4757138 * 3.2213799 2.4413903 * 3.2333532 2.1215815 * + 7 CARB 2.5550867 * 2.4275010 * 1.3894297 * 3.8395725 3.3560737 + 8 OXYG 1.2158336 * 4.5828094 4.2217672 2.3280364 * 2.4054825 * + 9 OXYG 3.5540409 1.2051495 * 2.2570626 * 3.7474811 5.1647009 + 10 OXYG 1.3498328 * 2.7497018 * 2.6691993 * 0.9547416 * 3.9158398 + 11 CARB 0.0000000 3.4237274 3.0073093 1.9258326 * 2.5754543 * + 12 CARB 3.4237274 0.0000000 1.3700664 * 3.4751421 5.2725142 + 13 OXYG 3.0073093 1.3700664 * 0.0000000 3.5675622 4.5546178 + 14 HYDR 1.9258326 * 3.4751421 3.5675622 0.0000000 4.4409772 + 15 HYDR 2.5754543 * 5.2725142 4.5546178 4.4409772 0.0000000 + 16 HYDR 4.6660814 3.4296757 2.5315012 * 5.8573848 4.9030567 + 17 HYDR 4.5660431 6.1328824 5.2297995 6.4855966 2.4626495 * + 18 HYDR 5.3351097 5.4328742 4.4839938 7.0290506 4.2609310 + 19 HYDR 4.1634987 2.1063598 * 2.5984534 * 3.3279592 6.4835463 + 20 HYDR 5.0338705 2.1115926 * 3.2751951 4.2802800 7.2140198 + 21 HYDR 5.1662421 2.1164036 * 2.6076696 * 4.8122977 7.1075114 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327232 2.1301451 * 3.3670505 5.8576634 6.5435371 + 2 CARB 1.0705298 * 3.3750654 2.1295484 * 4.9486834 5.3957795 + 3 CARB 3.3804155 1.0715643 * 2.1392156 * 6.6142216 7.1882577 + 4 CARB 2.1458696 * 2.1406533 * 1.0723509 * 6.2268166 6.6896841 + 5 CARB 4.4470404 7.4987711 6.6770899 1.0810358 * 1.0778166 * + 6 CARB 3.3728879 3.3884315 3.8632609 4.4662623 5.2077595 + 7 CARB 2.1150980 * 3.8433382 3.3653974 3.8916598 4.5113496 + 8 OXYG 5.7310205 4.7784324 6.0379084 5.1982432 6.0659915 + 9 OXYG 3.7810747 6.0157803 5.4716561 3.1010316 2.5782157 * + 10 OXYG 4.9048675 5.7476963 6.1173375 2.9856915 * 3.9506288 + 11 CARB 4.6660814 4.5660431 5.3351097 4.1634987 5.0338705 + 12 CARB 3.4296757 6.1328824 5.4328742 2.1063598 * 2.1115926 * + 13 OXYG 2.5315012 * 5.2297995 4.4839938 2.5984534 * 3.2751951 + 14 HYDR 5.8573848 6.4855966 7.0290506 3.3279592 4.2802800 + 15 HYDR 4.9030567 2.4626495 * 4.2609310 6.4835463 7.2140198 + 16 HYDR 0.0000000 4.2728750 2.4720137 * 4.9529935 5.2594716 + 17 HYDR 4.2728750 0.0000000 2.4716736 * 7.6755597 8.2393751 + 18 HYDR 2.4720137 * 2.4716736 * 0.0000000 7.0769786 7.4561653 + 19 HYDR 4.9529935 7.6755597 7.0769786 0.0000000 1.7719126 * + 20 HYDR 5.2594716 8.2393751 7.4561653 1.7719126 * 0.0000000 + 21 HYDR 4.2394687 7.7739229 6.6346925 1.7472891 * 1.7683420 * + + 21 HYDR + + 1 CARB 6.2831084 + 2 CARB 4.6014993 + 3 CARB 6.7083263 + 4 CARB 5.9808641 + 5 CARB 1.0821553 * + 6 CARB 4.9875129 + 7 CARB 3.9695088 + 8 OXYG 6.3309181 + 9 OXYG 3.0970282 + 10 OXYG 4.2481813 + 11 CARB 5.1662421 + 12 CARB 2.1164036 * + 13 OXYG 2.6076696 * + 14 HYDR 4.8122977 + 15 HYDR 7.1075114 + 16 HYDR 4.2394687 + 17 HYDR 7.7739229 + 18 HYDR 6.6346925 + 19 HYDR 1.7472891 * + 20 HYDR 1.7683420 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 237.5 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.5 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756719126 -644.6756719126 0.001257623 0.000443923 0.000000000 0.000000000 26074884 590537 + 2 1 0 -644.6756883734 -0.0000164608 0.000640402 0.000162217 0.000000000 0.000000000 22632517 769273 + 3 2 0 -644.6756906863 -0.0000023129 0.000067073 0.000032932 0.000000000 0.000000000 21705902 794134 + 4 3 0 -644.6756907546 -0.0000000683 0.000060741 0.000012748 0.000000000 0.000000000 19860009 839225 + 5 4 0 -644.6756907730 -0.0000000184 0.000017968 0.000008742 0.000000000 0.000000000 19523949 847310 + 6 5 0 -644.6756907759 -0.0000000029 0.000008250 0.000001953 0.000000000 0.000000000 17985050 881664 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756907759 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 8.15 TOTAL CPU TIME = 245.7 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 245.9 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 245.8 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 246.0 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 249.0 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.2 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 16 ENERGY= -644.6756908 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002500 -0.0001365 0.0000456 + 2 CARBON 6.0 -0.0002344 -0.0001214 -0.0000115 + 3 CARBON 6.0 0.0000760 0.0000661 0.0000271 + 4 CARBON 6.0 0.0000388 0.0000418 -0.0000122 + 5 CARBON 6.0 -0.0001204 -0.0000712 0.0001446 + 6 CARBON 6.0 -0.0000131 -0.0001225 -0.0000255 + 7 CARBON 6.0 0.0000345 0.0001329 0.0000476 + 8 OXYGEN 8.0 -0.0001144 0.0001230 -0.0000035 + 9 OXYGEN 8.0 0.0000782 0.0001295 0.0001267 + 10 OXYGEN 8.0 -0.0000040 -0.0000600 -0.0000021 + 11 CARBON 6.0 0.0001539 -0.0000509 -0.0001156 + 12 CARBON 6.0 -0.0001237 0.0001061 -0.0000163 + 13 OXYGEN 8.0 0.0000840 -0.0001575 -0.0001405 + 14 HYDROGEN 1.0 0.0000163 0.0000123 0.0000651 + 15 HYDROGEN 1.0 0.0001293 0.0000708 -0.0000095 + 16 HYDROGEN 1.0 0.0000842 0.0000476 0.0000161 + 17 HYDROGEN 1.0 0.0000011 -0.0000268 -0.0000320 + 18 HYDROGEN 1.0 0.0000209 -0.0000045 0.0000403 + 19 HYDROGEN 1.0 0.0000930 0.0000797 -0.0001301 + 20 HYDROGEN 1.0 0.0000074 -0.0000443 0.0000000 + 21 HYDROGEN 1.0 0.0000423 -0.0000143 -0.0000143 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7079942 0.0000933 + 2 SYM.CRD. 0.7958627 -0.0000012 + 3 SYM.CRD. 0.2168420 0.0001364 + 4 SYM.CRD. -0.7689621 0.0001557 + 5 SYM.CRD. 1.6403339 -0.0002230 + 6 SYM.CRD. -2.1231970 -0.0000590 + 7 SYM.CRD. 1.9820585 -0.0000187 + 8 SYM.CRD. -0.0605188 -0.0000543 + 9 SYM.CRD. 1.4488363 -0.0000673 + 10 SYM.CRD. 0.8852802 0.0001261 + 11 SYM.CRD. 0.2404565 0.0000126 + 12 SYM.CRD. 0.5665332 -0.0001722 + 13 SYM.CRD. -2.3278813 0.0000553 + 14 SYM.CRD. 0.3634085 0.0000510 + 15 SYM.CRD. 1.4728553 0.0000718 + 16 SYM.CRD. 1.8660487 -0.0000194 + 17 SYM.CRD. 2.1632273 0.0000141 + 18 SYM.CRD. -1.6550177 -0.0000407 + 19 SYM.CRD. -0.1517018 -0.0000846 + 20 SYM.CRD. -1.8168908 -0.0000237 + 21 SYM.CRD. -1.1589489 -0.0001361 + 22 SYM.CRD. 0.0834961 0.0000796 + 23 SYM.CRD. -2.0134631 -0.0000463 + 24 SYM.CRD. 0.6150961 0.0000432 + 25 SYM.CRD. -0.2351265 -0.0000827 + 26 SYM.CRD. -0.3624202 0.0000115 + 27 SYM.CRD. 0.6276196 0.0000670 + 28 SYM.CRD. 0.1126816 -0.0002066 + 29 SYM.CRD. -0.4648552 0.0000681 + 30 SYM.CRD. -2.1022012 0.0000760 + 31 SYM.CRD. 0.1726333 0.0000605 + 32 SYM.CRD. -0.5407716 -0.0000037 + 33 SYM.CRD. 0.3694686 -0.0000447 + 34 SYM.CRD. -0.0343716 0.0000717 + 35 SYM.CRD. -0.6950931 -0.0000940 + 36 SYM.CRD. 0.4859205 -0.0000284 + 37 SYM.CRD. -0.0475893 0.0000888 + 38 SYM.CRD. 0.2392959 -0.0000296 + 39 SYM.CRD. -0.2601783 -0.0000144 + 40 SYM.CRD. 0.0231444 -0.0001248 + 41 SYM.CRD. 0.0278421 -0.0000977 + 42 SYM.CRD. -0.1772499 -0.0000335 + 43 SYM.CRD. 0.2507448 -0.0001399 + 44 SYM.CRD. -0.0072446 -0.0001019 + 45 SYM.CRD. 0.2164016 0.0000211 + 46 SYM.CRD. 0.1350274 0.0000657 + 47 SYM.CRD. 0.0629084 -0.0000127 + 48 SYM.CRD. 1.2143268 -0.0000015 + 49 SYM.CRD. -0.0724126 -0.0000323 + 50 SYM.CRD. -0.4890066 0.0000222 + 51 SYM.CRD. -0.9783930 0.0000826 + 52 SYM.CRD. 0.4100836 0.0000356 + 53 SYM.CRD. 0.6510314 0.0000592 + 54 SYM.CRD. -0.1506644 0.0000612 + 55 SYM.CRD. -0.1386099 -0.0000284 + 56 SYM.CRD. 0.4775696 -0.0000159 + 57 SYM.CRD. 0.1309944 0.0000200 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002500 RMS GRADIENT = 0.0000899 + + NSERCH: 16 E= -644.6756907759 GRAD. MAX= 0.0002500 R.M.S.= 0.0000899 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000022261 + PREDICTED ENERGY CHANGE WAS -0.0000015460 RATIO= 1.440 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011147 + RADIUS OF STEP TAKEN= 0.01115 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001050 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0835100572 -0.2011935479 0.2995170655 + CARBON 6.0 0.7842005658 2.0604155892 -0.6101599376 + CARBON 6.0 2.8141075149 0.9337434259 0.0046790485 + CARBON 6.0 2.1597487348 2.0681488191 -0.4543547819 + CARBON 6.0 -3.6160665570 0.9120965704 -0.1168617665 + CARBON 6.0 0.6963839975 -0.2311380498 0.1468157168 + CARBON 6.0 0.0600491374 0.9223398796 -0.3085259587 + OXYGEN 8.0 0.6319311090 -2.4946208282 0.8667841258 + OXYGEN 8.0 -1.9466396804 1.2188717400 1.5983507474 + OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929980 + CARBON 6.0 0.0350968568 -1.5061801515 0.4856855034 + CARBON 6.0 -2.2447077592 1.0451603332 0.4436745867 + OXYGEN 8.0 -1.3066429266 0.9773349780 -0.5525678827 + HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924457 + HYDROGEN 1.0 2.5707425529 -1.0866734615 0.6526015027 + HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610836 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352658 + HYDROGEN 1.0 -3.6990583597 -0.0356498680 -0.6302327660 + HYDROGEN 1.0 -4.3418655801 0.9715977793 0.6777671482 + HYDROGEN 1.0 -3.7964633359 1.6966925364 -0.8399391593 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231004 1.0705787 + 2 STRETCH 1 6 2.6377306 1.3958270 + 3 STRETCH 1 3 2.6108218 1.3815875 + 4 STRETCH 2 7 2.6120598 1.3822426 + 5 STRETCH 2 4 2.6160714 1.3843655 + 6 STRETCH 2 16 2.0230162 1.0705341 + 7 STRETCH 3 4 2.6224148 1.3877223 + 8 STRETCH 3 17 2.0249647 1.0715652 + 9 STRETCH 4 18 2.0264538 1.0723532 + 10 STRETCH 5 20 2.0368404 1.0778496 + 11 STRETCH 5 12 2.8108884 1.4874582 + 12 STRETCH 5 21 2.0449025 1.0821159 + 13 STRETCH 5 19 2.0428810 1.0810461 + 14 STRETCH 6 11 2.7887809 1.4757594 + 15 STRETCH 6 7 2.6339618 1.3938326 + 16 STRETCH 7 13 2.6255824 1.3893985 + 17 STRETCH 8 11 2.2977563 1.2159203 + 18 STRETCH 9 12 2.2773333 1.2051130 + 19 STRETCH 10 14 1.8044416 0.9548694 + 20 STRETCH 10 11 2.5507832 1.3498165 + 21 STRETCH 12 13 2.5890384 1.3700602 + 22 BEND 1 3 17 2.0943981 120.0001696 + 23 BEND 1 3 4 2.0860535 119.5220638 + 24 BEND 1 6 11 2.0249711 116.0222964 + 25 BEND 1 6 7 2.0619861 118.1431023 + 26 BEND 2 7 13 2.0313171 116.3858966 + 27 BEND 2 4 3 2.0957732 120.0789579 + 28 BEND 2 7 6 2.1100382 120.8962818 + 29 BEND 2 4 18 2.0881856 119.6442230 + 30 BEND 3 1 6 2.1174020 121.3182001 + 31 BEND 3 1 15 2.1050034 120.6078108 + 32 BEND 3 4 18 2.0992252 120.2767427 + 33 BEND 4 3 17 2.1027333 120.4777456 + 34 BEND 4 2 16 2.1180420 121.3548685 + 35 BEND 4 2 7 2.0950865 120.0396148 + 36 BEND 5 12 13 1.9313553 110.6585078 + 37 BEND 5 12 9 2.2167947 127.0129805 + 38 BEND 6 11 8 2.1584039 123.6674365 + 39 BEND 6 7 13 2.1402974 122.6300087 + 40 BEND 6 1 15 2.0607794 118.0739647 + 41 BEND 6 11 10 2.0276650 116.1766460 + 42 BEND 7 13 12 2.1504539 123.2119319 + 43 BEND 7 6 11 2.1962231 125.8343136 + 44 BEND 7 2 16 2.0700505 118.6051592 + 45 BEND 8 11 10 2.0971045 120.1552369 + 46 BEND 9 12 13 2.1347206 122.3104794 + 47 BEND 11 10 14 1.9590003 112.2424493 + 48 BEND 12 5 19 1.9051517 109.1571512 + 49 BEND 12 5 21 1.9183963 109.9160118 + 50 BEND 12 5 20 1.9156499 109.7586556 + 51 BEND 19 5 21 1.8812961 107.7903293 + 52 BEND 19 5 20 1.9249563 110.2918702 + 53 BEND 20 5 21 1.9180781 109.8977814 + 54 TORSION 1 6 7 13 3.0885782 176.9624962 + 55 TORSION 1 3 4 18 -3.1395379 -179.8822704 + 56 TORSION 1 6 7 2 0.0086254 0.4941962 + 57 TORSION 1 3 4 2 0.0038158 0.2186315 + 58 TORSION 1 6 11 10 3.1360468 179.6822441 + 59 TORSION 1 6 11 8 -0.0107904 -0.6182458 + 60 TORSION 2 7 6 11 -3.1294140 -179.3022146 + 61 TORSION 2 4 3 17 -3.1386958 -179.8340237 + 62 TORSION 2 7 13 12 -1.8871976 -108.1284574 + 63 TORSION 3 1 6 7 -0.0046662 -0.2673547 + 64 TORSION 3 4 2 16 -3.1376480 -179.7739862 + 65 TORSION 3 4 2 7 0.0000949 0.0054369 + 66 TORSION 3 1 6 11 3.1337207 179.5489727 + 67 TORSION 4 2 7 13 -3.0900969 -177.0495127 + 68 TORSION 4 3 1 15 3.1391099 179.8577469 + 69 TORSION 4 2 7 6 -0.0064482 -0.3694532 + 70 TORSION 4 3 1 6 -0.0014722 -0.0843526 + 71 TORSION 5 12 13 7 -3.0120124 -172.5756012 + 72 TORSION 6 11 10 14 -3.1179650 -178.6462329 + 73 TORSION 6 7 13 12 1.3134361 75.2543462 + 74 TORSION 6 7 2 16 3.1313998 179.4159945 + 75 TORSION 6 1 3 17 3.1410350 179.9680475 + 76 TORSION 7 6 11 10 -0.0090326 -0.5175274 + 77 TORSION 7 6 11 8 3.1273156 179.1819828 + 78 TORSION 7 2 4 18 -3.1397479 -179.8943012 + 79 TORSION 7 6 1 15 3.1379122 179.7891238 + 80 TORSION 7 13 12 9 0.1547897 8.8687961 + 81 TORSION 8 11 10 14 0.0286757 1.6429978 + 82 TORSION 9 12 5 19 -2.1341698 -122.2789218 + 83 TORSION 9 12 5 21 2.0890557 119.6940768 + 84 TORSION 9 12 5 20 -0.0224954 -1.2888893 + 85 TORSION 11 6 1 15 -0.0068862 -0.3945487 + 86 TORSION 11 6 7 13 -0.0494611 -2.8339146 + 87 TORSION 13 12 5 19 1.0341060 59.2499067 + 88 TORSION 13 12 5 21 -1.0258538 -58.7770946 + 89 TORSION 13 12 5 20 -3.1374049 -179.7600608 + 90 TORSION 13 7 2 16 0.0477511 2.7359350 + 91 TORSION 15 1 3 17 -0.0015682 -0.0898530 + 92 TORSION 16 2 4 18 0.0056946 0.3262757 + 93 TORSION 17 3 4 18 0.0011358 0.0650743 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623529 * 1.3815875 * 2.3924987 * 5.8221954 + 2 CARB 2.7623529 * 0.0000000 2.4016535 * 1.3843655 * 4.5743120 + 3 CARB 1.3815875 * 2.4016535 * 0.0000000 1.3877223 * 6.4313591 + 4 CARB 2.3924987 * 1.3843655 * 1.3877223 * 0.0000000 5.9000340 + 5 CARB 5.8221954 4.5743120 6.4313591 5.9000340 0.0000000 + 6 CARB 1.3958270 * 2.4149414 * 2.4211370 * 2.7909788 * 4.4691991 + 7 CARB 2.3929977 * 1.3822426 * 2.7718342 * 2.3964312 * 3.6811230 + 8 OXYG 2.7728473 * 4.7909192 4.1543713 4.9898398 5.5334227 + 9 OXYG 4.4660566 3.6115376 5.0284989 4.6687576 2.4130999 * + 10 OXYG 3.6443540 4.2690436 4.8169041 5.0648146 3.3972020 + 11 CARB 2.4359075 * 3.8056062 3.7292753 4.2630563 4.4206470 + 12 CARB 4.5064009 3.3638662 5.0790494 4.6100108 1.4874582 * + 13 OXYG 3.6889179 2.3554208 * 4.1584863 3.6352980 2.3510707 * + 14 HYDR 4.3568297 5.2186042 5.6131301 5.9679091 3.8859558 + 15 HYDR 1.0705787 * 3.8328147 2.1356766 * 3.3685563 6.5470423 + 16 HYDR 3.8326584 1.0705341 * 3.3803442 2.1458801 * 4.4475221 + 17 HYDR 2.1301420 * 3.3751215 1.0715652 * 2.1406738 * 7.4984674 + 18 HYDR 3.3671041 2.1295406 * 2.1392230 * 1.0723532 * 6.6771508 + 19 HYDR 5.8591755 4.9490912 6.6154490 6.2275615 1.0810461 * + 20 HYDR 6.5424739 5.3963723 7.1876583 6.6899262 1.0778496 * + 21 HYDR 6.2828671 4.6008233 6.7078401 5.9802272 1.0821159 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958270 * 2.3929977 * 2.7728473 * 4.4660566 3.6443540 + 2 CARB 2.4149414 * 1.3822426 * 4.7909192 3.6115376 4.2690436 + 3 CARB 2.4211370 * 2.7718342 * 4.1543713 5.0284989 4.8169041 + 4 CARB 2.7909788 * 2.3964312 * 4.9898398 4.6687576 5.0648146 + 5 CARB 4.4691991 3.6811230 5.5334227 2.4130999 * 3.3972020 + 6 CARB 0.0000000 1.3938326 * 2.3761025 * 3.3459014 2.3994533 * + 7 CARB 1.3938326 * 0.0000000 3.6584181 2.7840456 * 2.8883935 * + 8 OXYG 2.3761025 * 3.6584181 0.0000000 4.5797646 2.2247319 * + 9 OXYG 3.3459014 2.7840456 * 4.5797646 0.0000000 3.0936928 + 10 OXYG 2.3994533 * 2.8883935 * 2.2247319 * 3.0936928 0.0000000 + 11 CARB 1.4757594 * 2.5552111 * 1.2159203 * 3.5484097 1.3498165 * + 12 CARB 3.2197956 2.4275080 * 4.5808431 1.2051130 * 2.7484395 * + 13 OXYG 2.4416514 * 1.3893985 * 4.2222158 2.2570748 * 2.6694631 * + 14 HYDR 3.2335641 3.8397847 2.3282719 * 3.7438956 0.9548694 * + 15 HYDR 2.1215513 * 3.3561111 2.4056558 * 5.1591397 3.9158866 + 16 HYDR 3.3729341 2.1150766 * 5.7311543 3.7874386 4.9048973 + 17 HYDR 3.3884027 3.8433856 4.7784522 6.0138954 5.7476603 + 18 HYDR 3.8633081 3.3653809 6.0380557 5.4750812 6.1173398 + 19 HYDR 4.4678780 3.8925735 5.2004872 3.1002226 2.9876848 * + 20 HYDR 5.2069609 4.5113250 6.0653980 2.5779305 * 3.9510832 + 21 HYDR 4.9875739 3.9692204 6.3317209 3.0976472 4.2492384 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359075 * 4.5064009 3.6889179 4.3568297 1.0705787 * + 2 CARB 3.8056062 3.3638662 2.3554208 * 5.2186042 3.8328147 + 3 CARB 3.7292753 5.0790494 4.1584863 5.6131301 2.1356766 * + 4 CARB 4.2630563 4.6100108 3.6352980 5.9679091 3.3685563 + 5 CARB 4.4206470 1.4874582 * 2.3510707 * 3.8859558 6.5470423 + 6 CARB 1.4757594 * 3.2197956 2.4416514 * 3.2335641 2.1215513 * + 7 CARB 2.5552111 * 2.4275080 * 1.3893985 * 3.8397847 3.3561111 + 8 OXYG 1.2159203 * 4.5808431 4.2222158 2.3282719 * 2.4056558 * + 9 OXYG 3.5484097 1.2051130 * 2.2570748 * 3.7438956 5.1591397 + 10 OXYG 1.3498165 * 2.7484395 * 2.6694631 * 0.9548694 * 3.9158866 + 11 CARB 0.0000000 3.4217850 3.0076707 1.9260179 * 2.5755283 * + 12 CARB 3.4217850 0.0000000 1.3700602 * 3.4743446 5.2703821 + 13 OXYG 3.0076707 1.3700602 * 0.0000000 3.5678656 4.5548526 + 14 HYDR 1.9260179 * 3.4743446 3.5678656 0.0000000 4.4412945 + 15 HYDR 2.5755283 * 5.2703821 4.5548526 4.4412945 0.0000000 + 16 HYDR 4.6661589 3.4324325 2.5312002 * 5.8575688 4.9029935 + 17 HYDR 4.5660373 6.1320457 5.2298830 6.4858097 2.4624766 * + 18 HYDR 5.3351897 5.4341129 4.4837908 7.0292823 4.2609269 + 19 HYDR 4.1655309 2.1063151 * 2.5991964 * 3.3297728 6.4854235 + 20 HYDR 5.0332970 2.1114644 * 3.2751082 4.2813390 7.2125769 + 21 HYDR 5.1668683 2.1166256 * 2.6075397 * 4.8135787 7.1074689 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326584 2.1301420 * 3.3671041 5.8591755 6.5424739 + 2 CARB 1.0705341 * 3.3751215 2.1295406 * 4.9490912 5.3963723 + 3 CARB 3.3803442 1.0715652 * 2.1392230 * 6.6154490 7.1876583 + 4 CARB 2.1458801 * 2.1406738 * 1.0723532 * 6.2275615 6.6899262 + 5 CARB 4.4475221 7.4984674 6.6771508 1.0810461 * 1.0778496 * + 6 CARB 3.3729341 3.3884027 3.8633081 4.4678780 5.2069609 + 7 CARB 2.1150766 * 3.8433856 3.3653809 3.8925735 4.5113250 + 8 OXYG 5.7311543 4.7784522 6.0380557 5.2004872 6.0653980 + 9 OXYG 3.7874386 6.0138954 5.4750812 3.1002226 2.5779305 * + 10 OXYG 4.9048973 5.7476603 6.1173398 2.9876848 * 3.9510832 + 11 CARB 4.6661589 4.5660373 5.3351897 4.1655309 5.0332970 + 12 CARB 3.4324325 6.1320457 5.4341129 2.1063151 * 2.1114644 * + 13 OXYG 2.5312002 * 5.2298830 4.4837908 2.5991964 * 3.2751082 + 14 HYDR 5.8575688 6.4858097 7.0292823 3.3297728 4.2813390 + 15 HYDR 4.9029935 2.4624766 * 4.2609269 6.4854235 7.2125769 + 16 HYDR 0.0000000 4.2728990 2.4718735 * 4.9529267 5.2609648 + 17 HYDR 4.2728990 0.0000000 2.4718816 * 7.6768374 8.2384738 + 18 HYDR 2.4718735 * 2.4718816 * 0.0000000 7.0773768 7.4566738 + 19 HYDR 4.9529267 7.6768374 7.0773768 0.0000000 1.7716130 * + 20 HYDR 5.2609648 8.2384738 7.4566738 1.7716130 * 0.0000000 + 21 HYDR 4.2386726 7.7733866 6.6337667 1.7477056 * 1.7682360 * + + 21 HYDR + + 1 CARB 6.2828671 + 2 CARB 4.6008233 + 3 CARB 6.7078401 + 4 CARB 5.9802272 + 5 CARB 1.0821159 * + 6 CARB 4.9875739 + 7 CARB 3.9692204 + 8 OXYG 6.3317209 + 9 OXYG 3.0976472 + 10 OXYG 4.2492384 + 11 CARB 5.1668683 + 12 CARB 2.1166256 * + 13 OXYG 2.6075397 * + 14 HYDR 4.8135787 + 15 HYDR 7.1074689 + 16 HYDR 4.2386726 + 17 HYDR 7.7733866 + 18 HYDR 6.6337667 + 19 HYDR 1.7477056 * + 20 HYDR 1.7682360 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 249.1 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.3 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 249.1 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.3 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756652032 -644.6756652032 0.001679664 0.000622931 0.000000000 0.000000000 26076078 590515 + 2 1 0 -644.6756893016 -0.0000240984 0.000875391 0.000228167 0.000000000 0.000000000 22773472 765232 + 3 2 0 -644.6756926520 -0.0000033505 0.000090103 0.000045708 0.000000000 0.000000000 21902965 788367 + 4 3 0 -644.6756927484 -0.0000000964 0.000081327 0.000018671 0.000000000 0.000000000 20031361 834336 + 5 4 0 -644.6756927741 -0.0000000257 0.000018971 0.000008649 0.000000000 0.000000000 19593388 845147 + 6 5 0 -644.6756927771 -0.0000000030 0.000009600 0.000002683 0.000000000 0.000000000 18058954 878727 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756927771 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 8.21 TOTAL CPU TIME = 257.3 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 257.5 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 257.5 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 257.7 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.17 TOTAL CPU TIME = 260.6 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 17 ENERGY= -644.6756928 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003087 -0.0001990 -0.0000368 + 2 CARBON 6.0 -0.0002894 -0.0001574 0.0000013 + 3 CARBON 6.0 0.0000861 0.0001456 -0.0000219 + 4 CARBON 6.0 0.0001017 0.0000123 0.0000341 + 5 CARBON 6.0 -0.0000635 -0.0000595 0.0000152 + 6 CARBON 6.0 0.0000381 -0.0000935 0.0001153 + 7 CARBON 6.0 0.0000351 0.0001817 -0.0000838 + 8 OXYGEN 8.0 -0.0000416 -0.0000151 0.0000018 + 9 OXYGEN 8.0 0.0000724 0.0000524 0.0000929 + 10 OXYGEN 8.0 0.0000432 0.0000723 0.0000013 + 11 CARBON 6.0 0.0000862 0.0000593 -0.0001375 + 12 CARBON 6.0 -0.0001222 0.0001879 0.0000186 + 13 OXYGEN 8.0 0.0000819 -0.0001789 -0.0000741 + 14 HYDROGEN 1.0 -0.0000551 -0.0001205 0.0000662 + 15 HYDROGEN 1.0 0.0001352 0.0000896 0.0000224 + 16 HYDROGEN 1.0 0.0000960 0.0000495 -0.0000067 + 17 HYDROGEN 1.0 -0.0000023 -0.0000286 0.0000117 + 18 HYDROGEN 1.0 0.0000131 -0.0000046 0.0000126 + 19 HYDROGEN 1.0 0.0000754 0.0000466 -0.0000659 + 20 HYDROGEN 1.0 -0.0000019 -0.0000572 0.0000026 + 21 HYDROGEN 1.0 0.0000203 0.0000170 0.0000308 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7180334 0.0000500 + 2 SYM.CRD. 0.8755454 -0.0000140 + 3 SYM.CRD. 0.2258750 0.0000784 + 4 SYM.CRD. -0.7638800 0.0000872 + 5 SYM.CRD. 1.6751355 -0.0001978 + 6 SYM.CRD. -1.9591261 -0.0000799 + 7 SYM.CRD. 2.2240132 0.0000672 + 8 SYM.CRD. -0.1654219 -0.0000880 + 9 SYM.CRD. 1.4386812 -0.0000032 + 10 SYM.CRD. 0.8874251 0.0001102 + 11 SYM.CRD. 0.2126515 -0.0000032 + 12 SYM.CRD. 1.1541074 -0.0001749 + 13 SYM.CRD. -2.0458708 0.0000241 + 14 SYM.CRD. 0.4186002 0.0000544 + 15 SYM.CRD. 1.4953802 0.0000522 + 16 SYM.CRD. 1.8898926 -0.0000363 + 17 SYM.CRD. 2.2189762 -0.0000223 + 18 SYM.CRD. -1.4306521 0.0000156 + 19 SYM.CRD. -0.0144383 -0.0000708 + 20 SYM.CRD. -1.5941585 -0.0000193 + 21 SYM.CRD. -1.0551938 -0.0000980 + 22 SYM.CRD. 0.4336920 0.0000289 + 23 SYM.CRD. -2.0753092 -0.0000272 + 24 SYM.CRD. 0.7358490 0.0000188 + 25 SYM.CRD. -0.1925336 -0.0000288 + 26 SYM.CRD. -0.3516013 -0.0000001 + 27 SYM.CRD. 1.2756440 0.0000658 + 28 SYM.CRD. 0.1139724 -0.0001357 + 29 SYM.CRD. -0.5376033 0.0000304 + 30 SYM.CRD. -1.2418810 0.0000203 + 31 SYM.CRD. 0.3995566 0.0000485 + 32 SYM.CRD. -0.4490698 -0.0000489 + 33 SYM.CRD. 0.2999282 0.0000228 + 34 SYM.CRD. -0.0184425 0.0000620 + 35 SYM.CRD. -0.7147736 -0.0001338 + 36 SYM.CRD. 0.4876880 0.0001080 + 37 SYM.CRD. -0.0600543 0.0000566 + 38 SYM.CRD. 0.3049445 -0.0000676 + 39 SYM.CRD. -0.8744608 -0.0000112 + 40 SYM.CRD. -0.2242318 -0.0001018 + 41 SYM.CRD. -0.0741520 -0.0000900 + 42 SYM.CRD. 0.3689577 -0.0000341 + 43 SYM.CRD. 0.3526256 -0.0002010 + 44 SYM.CRD. 0.0141267 -0.0001260 + 45 SYM.CRD. 0.3262848 0.0000876 + 46 SYM.CRD. 0.2043880 0.0000184 + 47 SYM.CRD. 0.0969830 0.0000090 + 48 SYM.CRD. 1.9907187 0.0000259 + 49 SYM.CRD. 0.3200056 -0.0000662 + 50 SYM.CRD. -0.5063983 0.0000177 + 51 SYM.CRD. -0.9945450 0.0000251 + 52 SYM.CRD. 0.3560845 0.0000573 + 53 SYM.CRD. 0.7676406 -0.0000042 + 54 SYM.CRD. -0.2406172 0.0000993 + 55 SYM.CRD. -0.1933839 -0.0000217 + 56 SYM.CRD. -0.0871789 0.0000160 + 57 SYM.CRD. 0.3491880 -0.0000216 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003087 RMS GRADIENT = 0.0000966 + + NSERCH: 17 E= -644.6756927771 GRAD. MAX= 0.0003087 R.M.S.= 0.0000966 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000020012 + PREDICTED ENERGY CHANGE WAS -0.0000014471 RATIO= 1.383 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008689 + RADIUS OF STEP TAKEN= 0.00869 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000764 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0832977858 -0.2004405004 0.3010900745 + CARBON 6.0 0.7847532261 2.0600796149 -0.6122695057 + CARBON 6.0 2.8141788874 0.9339227043 0.0050539238 + CARBON 6.0 2.1602076210 2.0676892457 -0.4561698243 + CARBON 6.0 -3.6161570830 0.9137639277 -0.1166267153 + CARBON 6.0 0.6961777017 -0.2303152736 0.1479138440 + CARBON 6.0 0.0601425619 0.9226483541 -0.3089853478 + OXYGEN 8.0 0.6314313067 -2.4938478404 0.8675935117 + OXYGEN 8.0 -1.9463689351 1.2140382698 1.5990242099 + OXYGEN 8.0 -1.3071763368 -1.5359276911 0.3443464402 + CARBON 6.0 0.0347207577 -1.5054190318 0.4864256414 + CARBON 6.0 -2.2444946443 1.0440299576 0.4438569528 + OXYGEN 8.0 -1.3066037386 0.9784584776 -0.5525277222 + HYDROGEN 1.0 -1.6782556589 -2.3787412664 0.5960916719 + HYDROGEN 1.0 2.5696745406 -1.0858069889 0.6556608686 + HYDROGEN 1.0 0.2595821848 2.9217318610 -0.9697712455 + HYDROGEN 1.0 3.8782734103 0.9338731440 0.1313714562 + HYDROGEN 1.0 2.7157396611 2.9540937614 -0.6919932766 + HYDROGEN 1.0 -3.7010176461 -0.0332474358 -0.6310939792 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589343 + HYDROGEN 1.0 -3.7961640710 1.6998534016 -0.8381484928 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231162 1.0705870 + 2 STRETCH 1 6 2.6378149 1.3958716 + 3 STRETCH 1 3 2.6106990 1.3815225 + 4 STRETCH 2 7 2.6121945 1.3823139 + 5 STRETCH 2 4 2.6159568 1.3843048 + 6 STRETCH 2 16 2.0230280 1.0705404 + 7 STRETCH 3 4 2.6224552 1.3877436 + 8 STRETCH 3 17 2.0249657 1.0715658 + 9 STRETCH 4 18 2.0264538 1.0723533 + 10 STRETCH 5 20 2.0368886 1.0778751 + 11 STRETCH 5 12 2.8109120 1.4874707 + 12 STRETCH 5 21 2.0448659 1.0820965 + 13 STRETCH 5 19 2.0429226 1.0810682 + 14 STRETCH 6 11 2.7888701 1.4758066 + 15 STRETCH 6 7 2.6338623 1.3937800 + 16 STRETCH 7 13 2.6255790 1.3893967 + 17 STRETCH 8 11 2.2976643 1.2158717 + 18 STRETCH 9 12 2.2772517 1.2050698 + 19 STRETCH 10 14 1.8040800 0.9546781 + 20 STRETCH 10 11 2.5506437 1.3497426 + 21 STRETCH 12 13 2.5888014 1.3699348 + 22 BEND 1 3 17 2.0944572 120.0035600 + 23 BEND 1 3 4 2.0860237 119.5203544 + 24 BEND 1 6 11 2.0249606 116.0216974 + 25 BEND 1 6 7 2.0620656 118.1476575 + 26 BEND 2 7 13 2.0310156 116.3686215 + 27 BEND 2 4 3 2.0958063 120.0808582 + 28 BEND 2 7 6 2.1099213 120.8895834 + 29 BEND 2 4 18 2.0880363 119.6356703 + 30 BEND 3 1 6 2.1173926 121.3176572 + 31 BEND 3 1 15 2.1055873 120.6412654 + 32 BEND 3 4 18 2.0993413 120.2833988 + 33 BEND 4 3 17 2.1027041 120.4760699 + 34 BEND 4 2 16 2.1184230 121.3766962 + 35 BEND 4 2 7 2.0951253 120.0418400 + 36 BEND 5 12 13 1.9316502 110.6754021 + 37 BEND 5 12 9 2.2164072 126.9907757 + 38 BEND 6 11 8 2.1583512 123.6644167 + 39 BEND 6 7 13 2.1407444 122.6556210 + 40 BEND 6 1 15 2.0602051 118.0410593 + 41 BEND 6 11 10 2.0274862 116.1664025 + 42 BEND 7 13 12 2.1506438 123.2228154 + 43 BEND 7 6 11 2.1961492 125.8300779 + 44 BEND 7 2 16 2.0696304 118.5810885 + 45 BEND 8 11 10 2.0973300 120.1681560 + 46 BEND 9 12 13 2.1348133 122.3157922 + 47 BEND 11 10 14 1.9591157 112.2490625 + 48 BEND 12 5 19 1.9054239 109.1727457 + 49 BEND 12 5 21 1.9188033 109.9393309 + 50 BEND 12 5 20 1.9152591 109.7362605 + 51 BEND 19 5 21 1.8817813 107.8181247 + 52 BEND 19 5 20 1.9244184 110.2610540 + 53 BEND 20 5 21 1.9178633 109.8854736 + 54 TORSION 1 6 7 13 3.0896634 177.0246739 + 55 TORSION 1 3 4 18 -3.1389131 -179.8464725 + 56 TORSION 1 6 7 2 0.0091439 0.5239070 + 57 TORSION 1 3 4 2 0.0043975 0.2519595 + 58 TORSION 1 6 11 10 3.1372422 179.7507352 + 59 TORSION 1 6 11 8 -0.0107850 -0.6179363 + 60 TORSION 2 7 6 11 -3.1274599 -179.1902532 + 61 TORSION 2 4 3 17 -3.1379914 -179.7936639 + 62 TORSION 2 7 13 12 -1.8907364 -108.3312184 + 63 TORSION 3 1 6 7 -0.0047990 -0.2749615 + 64 TORSION 3 4 2 16 -3.1377549 -179.7801144 + 65 TORSION 3 4 2 7 -0.0001076 -0.0061639 + 66 TORSION 3 1 6 11 3.1322927 179.4671494 + 67 TORSION 4 2 7 13 -3.0910108 -177.1018748 + 68 TORSION 4 3 1 15 3.1388349 179.8419928 + 69 TORSION 4 2 7 6 -0.0068044 -0.3898645 + 70 TORSION 4 3 1 6 -0.0018856 -0.1080341 + 71 TORSION 5 12 13 7 -3.0128751 -172.6250284 + 72 TORSION 6 11 10 14 -3.1196399 -178.7422013 + 73 TORSION 6 7 13 12 1.3093499 75.0202233 + 74 TORSION 6 7 2 16 3.1309525 179.3903614 + 75 TORSION 6 1 3 17 3.1404996 179.9373705 + 76 TORSION 7 6 11 10 -0.0092456 -0.5297311 + 77 TORSION 7 6 11 8 3.1259126 179.1015974 + 78 TORSION 7 2 4 18 -3.1399934 -179.9083713 + 79 TORSION 7 6 1 15 3.1376439 179.7737526 + 80 TORSION 7 13 12 9 0.1539312 8.8196066 + 81 TORSION 8 11 10 14 0.0281472 1.6127152 + 82 TORSION 9 12 5 19 -2.1321073 -122.1607512 + 83 TORSION 9 12 5 21 2.0901277 119.7554937 + 84 TORSION 9 12 5 20 -0.0211667 -1.2127599 + 85 TORSION 11 6 1 15 -0.0084498 -0.4841365 + 86 TORSION 11 6 7 13 -0.0469404 -2.6894863 + 87 TORSION 13 12 5 19 1.0361635 59.3677926 + 88 TORSION 13 12 5 21 -1.0247869 -58.7159625 + 89 TORSION 13 12 5 20 -3.1360812 -179.6842161 + 90 TORSION 13 7 2 16 0.0467460 2.6783511 + 91 TORSION 15 1 3 17 -0.0019653 -0.1126026 + 92 TORSION 16 2 4 18 0.0055445 0.3176782 + 93 TORSION 17 3 4 18 0.0018833 0.1079041 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623169 * 1.3815225 * 2.3924402 * 5.8223470 + 2 CARB 2.7623169 * 0.0000000 2.4016424 * 1.3843048 * 4.5746817 + 3 CARB 1.3815225 * 2.4016424 * 0.0000000 1.3877436 * 6.4315187 + 4 CARB 2.3924402 * 1.3843048 * 1.3877436 * 0.0000000 5.9002731 + 5 CARB 5.8223470 4.5746817 6.4315187 5.9002731 0.0000000 + 6 CARB 1.3958716 * 2.4148774 * 2.4211130 * 2.7909005 * 4.4693546 + 7 CARB 2.3930478 * 1.3823139 * 2.7719062 * 2.3964672 * 3.6813394 + 8 OXYG 2.7728252 * 4.7907992 4.1542716 4.9897021 5.5337613 + 9 OXYG 4.4635857 3.6145033 5.0281231 4.6708151 2.4128438 * + 10 OXYG 3.6442711 4.2687881 4.8167260 5.0645467 3.3977754 + 11 CARB 2.4359774 * 3.8055828 3.7292753 4.2630134 4.4209758 + 12 CARB 4.5054274 3.3651304 5.0788630 4.6107839 1.4874707 * + 13 OXYG 3.6891596 2.3552595 * 4.1585731 3.6351739 2.3512192 * + 14 HYDR 4.3567539 5.2182066 5.6129347 5.9675622 3.8863891 + 15 HYDR 1.0705870 * 3.8327789 2.1359728 * 3.3687341 6.5466957 + 16 HYDR 3.8326215 1.0705404 * 3.3804783 2.1460550 * 4.4476000 + 17 HYDR 2.1301196 * 3.3750867 1.0715658 * 2.1406760 * 7.4985596 + 18 HYDR 3.3670883 2.1293956 * 2.1393121 * 1.0723533 * 6.6773430 + 19 HYDR 5.8613331 4.9502033 6.6172417 6.2288438 1.0810682 * + 20 HYDR 6.5418723 5.3968393 7.1873269 6.6900934 1.0778751 * + 21 HYDR 6.2830767 4.6006073 6.7077771 5.9799310 1.0820965 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958716 * 2.3930478 * 2.7728252 * 4.4635857 3.6442711 + 2 CARB 2.4148774 * 1.3823139 * 4.7907992 3.6145033 4.2687881 + 3 CARB 2.4211130 * 2.7719062 * 4.1542716 5.0281231 4.8167260 + 4 CARB 2.7909005 * 2.3964672 * 4.9897021 4.6708151 5.0645467 + 5 CARB 4.4693546 3.6813394 5.5337613 2.4128438 * 3.3977754 + 6 CARB 0.0000000 1.3937800 * 2.3760704 * 3.3428926 2.3992993 * + 7 CARB 1.3937800 * 0.0000000 3.6582995 2.7841510 * 2.8880789 * + 8 OXYG 2.3760704 * 3.6582995 0.0000000 4.5747639 2.2247692 * + 9 OXYG 3.3428926 2.7841510 * 4.5747639 0.0000000 3.0895139 + 10 OXYG 2.3992993 * 2.8880789 * 2.2247692 * 3.0895139 0.0000000 + 11 CARB 1.4758066 * 2.5551587 * 1.2158717 * 3.5437325 1.3497426 * + 12 CARB 3.2185543 2.4275209 * 4.5789826 1.2050698 * 2.7467525 * + 13 OXYG 2.4419021 * 1.3893967 * 4.2225153 2.2569832 * 2.6695545 * + 14 HYDR 3.2333468 3.8393185 2.3284365 * 3.7397625 0.9546781 * + 15 HYDR 2.1212410 * 3.3559180 2.4050533 * 5.1549851 3.9152903 + 16 HYDR 3.3727195 2.1148875 * 5.7308537 3.7922484 4.9043212 + 17 HYDR 3.3884128 3.8434572 4.7784179 6.0132317 5.7475354 + 18 HYDR 3.8632286 3.3653620 6.0379400 5.4783036 6.1170373 + 19 HYDR 4.4700130 3.8940746 5.2029542 3.0996679 2.9899846 * + 20 HYDR 5.2063993 4.5112621 6.0649061 2.5771437 * 3.9512505 + 21 HYDR 4.9878858 3.9692773 6.3324787 3.0979944 4.2501333 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359774 * 4.5054274 3.6891596 4.3567539 1.0705870 * + 2 CARB 3.8055828 3.3651304 2.3552595 * 5.2182066 3.8327789 + 3 CARB 3.7292753 5.0788630 4.1585731 5.6129347 2.1359728 * + 4 CARB 4.2630134 4.6107839 3.6351739 5.9675622 3.3687341 + 5 CARB 4.4209758 1.4874707 * 2.3512192 * 3.8863891 6.5466957 + 6 CARB 1.4758066 * 3.2185543 2.4419021 * 3.2333468 2.1212410 * + 7 CARB 2.5551587 * 2.4275209 * 1.3893967 * 3.8393185 3.3559180 + 8 OXYG 1.2158717 * 4.5789826 4.2225153 2.3284365 * 2.4050533 * + 9 OXYG 3.5437325 1.2050698 * 2.2569832 * 3.7397625 5.1549851 + 10 OXYG 1.3497426 * 2.7467525 * 2.6695545 * 0.9546781 * 3.9152903 + 11 CARB 0.0000000 3.4199890 3.0080264 1.9258781 * 2.5750156 * + 12 CARB 3.4199890 0.0000000 1.3699348 * 3.4726308 5.2685189 + 13 OXYG 3.0080264 1.3699348 * 0.0000000 3.5676662 4.5548265 + 14 HYDR 1.9258781 * 3.4726308 3.5676662 0.0000000 4.4407363 + 15 HYDR 2.5750156 * 5.2685189 4.5548265 4.4407363 0.0000000 + 16 HYDR 4.6659122 3.4343136 2.5304826 * 5.8568044 4.9029505 + 17 HYDR 4.5660822 6.1317265 5.2299768 6.4857069 2.4630100 * + 18 HYDR 5.3351465 5.4352943 4.4835066 7.0289037 4.2612562 + 19 HYDR 4.1679588 2.1065387 * 2.6005652 * 3.3315000 6.4873107 + 20 HYDR 5.0328333 2.1112150 * 3.2750103 4.2816503 7.2112312 + 21 HYDR 5.1675861 2.1169129 * 2.6076619 * 4.8143032 7.1074096 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326215 2.1301196 * 3.3670883 5.8613331 6.5418723 + 2 CARB 1.0705404 * 3.3750867 2.1293956 * 4.9502033 5.3968393 + 3 CARB 3.3804783 1.0715658 * 2.1393121 * 6.6172417 7.1873269 + 4 CARB 2.1460550 * 2.1406760 * 1.0723533 * 6.2288438 6.6900934 + 5 CARB 4.4476000 7.4985596 6.6773430 1.0810682 * 1.0778751 * + 6 CARB 3.3727195 3.3884128 3.8632286 4.4700130 5.2063993 + 7 CARB 2.1148875 * 3.8434572 3.3653620 3.8940746 4.5112621 + 8 OXYG 5.7308537 4.7784179 6.0379400 5.2029542 6.0649061 + 9 OXYG 3.7922484 6.0132317 5.4783036 3.0996679 2.5771437 * + 10 OXYG 4.9043212 5.7475354 6.1170373 2.9899846 * 3.9512505 + 11 CARB 4.6659122 4.5660822 5.3351465 4.1679588 5.0328333 + 12 CARB 3.4343136 6.1317265 5.4352943 2.1065387 * 2.1112150 * + 13 OXYG 2.5304826 * 5.2299768 4.4835066 2.6005652 * 3.2750103 + 14 HYDR 5.8568044 6.4857069 7.0289037 3.3315000 4.2816503 + 15 HYDR 4.9029505 2.4630100 * 4.2612562 6.4873107 7.2112312 + 16 HYDR 0.0000000 4.2730579 2.4720270 * 4.9530754 5.2615813 + 17 HYDR 4.2730579 0.0000000 2.4719841 * 7.6786932 8.2379751 + 18 HYDR 2.4720270 * 2.4719841 * 0.0000000 7.0783254 7.4570173 + 19 HYDR 4.9530754 7.6786932 7.0783254 0.0000000 1.7713202 * + 20 HYDR 5.2615813 8.2379751 7.4570173 1.7713202 * 0.0000000 + 21 HYDR 4.2378520 7.7732674 6.6332021 1.7480169 * 1.7681077 * + + 21 HYDR + + 1 CARB 6.2830767 + 2 CARB 4.6006073 + 3 CARB 6.7077771 + 4 CARB 5.9799310 + 5 CARB 1.0820965 * + 6 CARB 4.9878858 + 7 CARB 3.9692773 + 8 OXYG 6.3324787 + 9 OXYG 3.0979944 + 10 OXYG 4.2501333 + 11 CARB 5.1675861 + 12 CARB 2.1169129 * + 13 OXYG 2.6076619 * + 14 HYDR 4.8143032 + 15 HYDR 7.1074096 + 16 HYDR 4.2378520 + 17 HYDR 7.7732674 + 18 HYDR 6.6332021 + 19 HYDR 1.7480169 * + 20 HYDR 1.7681077 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 260.7 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 260.7 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756772329 -644.6756772329 0.001352357 0.000512341 0.000000000 0.000000000 26076510 590489 + 2 1 0 -644.6756919136 -0.0000146807 0.000714278 0.000188562 0.000000000 0.000000000 22469864 772570 + 3 2 0 -644.6756939111 -0.0000019975 0.000074705 0.000037500 0.000000000 0.000000000 21600913 795928 + 4 3 0 -644.6756939696 -0.0000000585 0.000066555 0.000016233 0.000000000 0.000000000 19732041 840785 + 5 4 0 -644.6756939879 -0.0000000183 0.000019243 0.000004089 0.000000000 0.000000000 19227268 853792 + 6 5 0 -644.6756939896 -0.0000000016 0.000011927 0.000001795 0.000000000 0.000000000 17695616 888402 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756939896 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 8.07 TOTAL CPU TIME = 268.7 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 269.0 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 268.9 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 269.2 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 272.1 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 18 ENERGY= -644.6756940 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001832 -0.0001453 -0.0000867 + 2 CARBON 6.0 -0.0001785 -0.0001002 0.0000094 + 3 CARBON 6.0 0.0000426 0.0001281 -0.0000386 + 4 CARBON 6.0 0.0000958 -0.0000184 0.0000559 + 5 CARBON 6.0 0.0000055 -0.0000299 -0.0000651 + 6 CARBON 6.0 0.0000516 -0.0000371 0.0001706 + 7 CARBON 6.0 0.0000018 0.0001177 -0.0001489 + 8 OXYGEN 8.0 -0.0000408 0.0000461 -0.0000708 + 9 OXYGEN 8.0 0.0000301 0.0000098 0.0000103 + 10 OXYGEN 8.0 -0.0000030 -0.0000385 0.0000660 + 11 CARBON 6.0 0.0000280 -0.0000536 -0.0000394 + 12 CARBON 6.0 -0.0000482 0.0001740 0.0000265 + 13 OXYGEN 8.0 0.0000403 -0.0001513 0.0000233 + 14 HYDROGEN 1.0 0.0000342 0.0000493 -0.0000110 + 15 HYDROGEN 1.0 0.0000650 0.0000535 0.0000438 + 16 HYDROGEN 1.0 0.0000523 0.0000226 -0.0000179 + 17 HYDROGEN 1.0 -0.0000059 -0.0000188 0.0000363 + 18 HYDROGEN 1.0 -0.0000048 -0.0000012 -0.0000097 + 19 HYDROGEN 1.0 0.0000355 0.0000166 -0.0000207 + 20 HYDROGEN 1.0 -0.0000024 -0.0000654 0.0000061 + 21 HYDROGEN 1.0 -0.0000159 0.0000422 0.0000606 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7179152 -0.0000215 + 2 SYM.CRD. 0.8750696 -0.0000159 + 3 SYM.CRD. 0.2253174 0.0000190 + 4 SYM.CRD. -0.7653149 -0.0000055 + 5 SYM.CRD. 1.6757817 -0.0000885 + 6 SYM.CRD. -1.9576859 -0.0000004 + 7 SYM.CRD. 2.2258730 -0.0000006 + 8 SYM.CRD. -0.1654401 -0.0000962 + 9 SYM.CRD. 1.4386262 -0.0000344 + 10 SYM.CRD. 0.8871761 0.0000482 + 11 SYM.CRD. 0.2126879 -0.0000119 + 12 SYM.CRD. 1.1543206 -0.0001135 + 13 SYM.CRD. -2.0460856 -0.0000026 + 14 SYM.CRD. 0.4184560 0.0000220 + 15 SYM.CRD. 1.4952199 0.0000110 + 16 SYM.CRD. 1.8898426 -0.0000322 + 17 SYM.CRD. 2.2179853 -0.0000639 + 18 SYM.CRD. -1.4302926 0.0000570 + 19 SYM.CRD. -0.0138573 -0.0000279 + 20 SYM.CRD. -1.5943960 0.0000201 + 21 SYM.CRD. -1.0549272 -0.0000703 + 22 SYM.CRD. 0.4330836 -0.0000184 + 23 SYM.CRD. -2.0751099 0.0000171 + 24 SYM.CRD. 0.7353690 0.0000621 + 25 SYM.CRD. -0.1921086 0.0000082 + 26 SYM.CRD. -0.3516974 -0.0000061 + 27 SYM.CRD. 1.2754378 0.0000275 + 28 SYM.CRD. 0.1154328 -0.0001162 + 29 SYM.CRD. -0.5367578 0.0000309 + 30 SYM.CRD. -1.2421147 -0.0000217 + 31 SYM.CRD. 0.3983976 -0.0000214 + 32 SYM.CRD. -0.4482721 -0.0000324 + 33 SYM.CRD. 0.3002985 -0.0000254 + 34 SYM.CRD. -0.0181995 0.0000068 + 35 SYM.CRD. -0.7136124 -0.0000026 + 36 SYM.CRD. 0.4881592 -0.0000442 + 37 SYM.CRD. -0.0599316 0.0000363 + 38 SYM.CRD. 0.3050641 -0.0000031 + 39 SYM.CRD. -0.8739577 0.0000166 + 40 SYM.CRD. -0.2240067 -0.0000603 + 41 SYM.CRD. -0.0739354 -0.0000853 + 42 SYM.CRD. 0.3690048 -0.0000231 + 43 SYM.CRD. 0.3528636 -0.0001231 + 44 SYM.CRD. 0.0142584 -0.0000766 + 45 SYM.CRD. 0.3262180 0.0000799 + 46 SYM.CRD. 0.2042676 -0.0000079 + 47 SYM.CRD. 0.0970375 -0.0000046 + 48 SYM.CRD. 1.9908902 0.0000393 + 49 SYM.CRD. 0.3205412 -0.0000707 + 50 SYM.CRD. -0.5064023 0.0000004 + 51 SYM.CRD. -0.9946008 -0.0000260 + 52 SYM.CRD. 0.3557013 0.0000370 + 53 SYM.CRD. 0.7672943 -0.0000357 + 54 SYM.CRD. -0.2410308 0.0000857 + 55 SYM.CRD. -0.1932462 -0.0000069 + 56 SYM.CRD. -0.0860519 0.0000316 + 57 SYM.CRD. 0.3483224 -0.0000450 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001832 RMS GRADIENT = 0.0000713 + + NSERCH: 18 E= -644.6756939896 GRAD. MAX= 0.0001832 R.M.S.= 0.0000713 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000012125 + PREDICTED ENERGY CHANGE WAS -0.0000009430 RATIO= 1.286 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.003775 + RADIUS OF STEP TAKEN= 0.00377 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000146 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0834244154 -0.2001745029 0.3014847649 + CARBON 6.0 0.7850287545 2.0600278713 -0.6128495158 + CARBON 6.0 2.8143225717 0.9338945431 0.0049230012 + CARBON 6.0 2.1603843037 2.0675400504 -0.4569110267 + CARBON 6.0 -3.6163411472 0.9146952480 -0.1166741815 + CARBON 6.0 0.6961963417 -0.2300017817 0.1482623466 + CARBON 6.0 0.0602381722 0.9227105979 -0.3089876032 + OXYGEN 8.0 0.6313491476 -2.4935980837 0.8681062804 + OXYGEN 8.0 -1.9466545295 1.2120402549 1.5992719853 + OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203337 + CARBON 6.0 0.0346599379 -1.5051233843 0.4867953986 + CARBON 6.0 -2.2445387128 1.0434408805 0.4438491645 + OXYGEN 8.0 -1.3065616421 0.9789382708 -0.5524088359 + HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 + HYDROGEN 1.0 2.5691613441 -1.0857673566 0.6563783024 + HYDROGEN 1.0 0.2595276808 2.9213333770 -0.9707176459 + HYDROGEN 1.0 3.8784254456 0.9340216379 0.1312070029 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045924 + HYDROGEN 1.0 -3.7024398492 -0.0320051004 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515223 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500742 -0.8376959578 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231231 1.0705907 + 2 STRETCH 1 6 2.6380253 1.3959830 + 3 STRETCH 1 3 2.6104727 1.3814028 + 4 STRETCH 2 7 2.6124353 1.3824413 + 5 STRETCH 2 4 2.6157358 1.3841879 + 6 STRETCH 2 16 2.0230381 1.0705457 + 7 STRETCH 3 4 2.6226225 1.3878321 + 8 STRETCH 3 17 2.0249740 1.0715702 + 9 STRETCH 4 18 2.0264621 1.0723576 + 10 STRETCH 5 20 2.0369036 1.0778831 + 11 STRETCH 5 12 2.8109341 1.4874824 + 12 STRETCH 5 21 2.0448695 1.0820984 + 13 STRETCH 5 19 2.0429578 1.0810868 + 14 STRETCH 6 11 2.7889757 1.4758625 + 15 STRETCH 6 7 2.6336206 1.3936521 + 16 STRETCH 7 13 2.6256702 1.3894449 + 17 STRETCH 8 11 2.2977998 1.2159434 + 18 STRETCH 9 12 2.2772277 1.2050571 + 19 STRETCH 10 14 1.8042830 0.9547855 + 20 STRETCH 10 11 2.5506665 1.3497547 + 21 STRETCH 12 13 2.5886429 1.3698509 + 22 BEND 1 3 17 2.0946361 120.0138102 + 23 BEND 1 3 4 2.0860161 119.5199159 + 24 BEND 1 6 11 2.0249587 116.0215858 + 25 BEND 1 6 7 2.0621298 118.1513324 + 26 BEND 2 7 13 2.0307855 116.3554389 + 27 BEND 2 4 3 2.0958317 120.0823090 + 28 BEND 2 7 6 2.1098574 120.8859224 + 29 BEND 2 4 18 2.0880161 119.6345076 + 30 BEND 3 1 6 2.1173638 121.3160105 + 31 BEND 3 1 15 2.1062165 120.6773160 + 32 BEND 3 4 18 2.0993363 120.2831104 + 33 BEND 4 3 17 2.1025328 120.4662583 + 34 BEND 4 2 16 2.1188573 121.4015808 + 35 BEND 4 2 7 2.0951347 120.0423773 + 36 BEND 5 12 13 1.9319422 110.6921338 + 37 BEND 5 12 9 2.2160318 126.9692682 + 38 BEND 6 11 8 2.1583533 123.6645338 + 39 BEND 6 7 13 2.1410424 122.6726948 + 40 BEND 6 1 15 2.0596045 118.0066462 + 41 BEND 6 11 10 2.0273688 116.1596748 + 42 BEND 7 13 12 2.1508413 123.2341305 + 43 BEND 7 6 11 2.1960856 125.8264337 + 44 BEND 7 2 16 2.0691864 118.5556461 + 45 BEND 8 11 10 2.0974423 120.1745898 + 46 BEND 9 12 13 2.1348849 122.3198932 + 47 BEND 11 10 14 1.9593199 112.2607583 + 48 BEND 12 5 19 1.9057300 109.1902886 + 49 BEND 12 5 21 1.9189791 109.9494047 + 50 BEND 12 5 20 1.9150310 109.7231968 + 51 BEND 19 5 21 1.8818396 107.8214695 + 52 BEND 19 5 20 1.9242047 110.2488099 + 53 BEND 20 5 21 1.9177739 109.8803480 + 54 TORSION 1 6 7 13 3.0899157 177.0391287 + 55 TORSION 1 3 4 18 -3.1387556 -179.8374474 + 56 TORSION 1 6 7 2 0.0093227 0.5341516 + 57 TORSION 1 3 4 2 0.0045592 0.2612243 + 58 TORSION 1 6 11 10 3.1378652 179.7864352 + 59 TORSION 1 6 11 8 -0.0106944 -0.6127432 + 60 TORSION 2 7 6 11 -3.1269376 -179.1603258 + 61 TORSION 2 4 3 17 -3.1378259 -179.7841829 + 62 TORSION 2 7 13 12 -1.8922549 -108.4182175 + 63 TORSION 3 1 6 7 -0.0049726 -0.2849072 + 64 TORSION 3 4 2 16 -3.1378039 -179.7829205 + 65 TORSION 3 4 2 7 -0.0002639 -0.0151203 + 66 TORSION 3 1 6 11 3.1318089 179.4394332 + 67 TORSION 4 2 7 13 -3.0911142 -177.1077987 + 68 TORSION 4 3 1 15 3.1386416 179.8309158 + 69 TORSION 4 2 7 6 -0.0068213 -0.3908302 + 70 TORSION 4 3 1 6 -0.0018805 -0.1077442 + 71 TORSION 5 12 13 7 -3.0133898 -172.6545187 + 72 TORSION 6 11 10 14 -3.1202607 -178.7777673 + 73 TORSION 6 7 13 12 1.3077567 74.9289382 + 74 TORSION 6 7 2 16 3.1308332 179.3835306 + 75 TORSION 6 1 3 17 3.1405010 179.9374545 + 76 TORSION 7 6 11 10 -0.0089594 -0.5133333 + 77 TORSION 7 6 11 8 3.1256663 179.0874883 + 78 TORSION 7 2 4 18 -3.1401456 -179.9170903 + 79 TORSION 7 6 1 15 3.1376630 179.7748460 + 80 TORSION 7 13 12 9 0.1538896 8.8172255 + 81 TORSION 8 11 10 14 0.0280395 1.6065425 + 82 TORSION 9 12 5 19 -2.1313458 -122.1171189 + 83 TORSION 9 12 5 21 2.0905320 119.7786627 + 84 TORSION 9 12 5 20 -0.0206177 -1.1813055 + 85 TORSION 11 6 1 15 -0.0087408 -0.5008135 + 86 TORSION 11 6 7 13 -0.0463446 -2.6553487 + 87 TORSION 13 12 5 19 1.0374167 59.4395988 + 88 TORSION 13 12 5 21 -1.0238908 -58.6646196 + 89 TORSION 13 12 5 20 -3.1350405 -179.6245878 + 90 TORSION 13 7 2 16 0.0465403 2.6665621 + 91 TORSION 15 1 3 17 -0.0021622 -0.1238855 + 92 TORSION 16 2 4 18 0.0054997 0.3151094 + 93 TORSION 17 3 4 18 0.0020446 0.1171453 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623094 * 1.3814028 * 2.3924081 * 5.8228102 + 2 CARB 2.7623094 * 0.0000000 2.4016354 * 1.3841879 * 4.5749354 + 3 CARB 1.3814028 * 2.4016354 * 0.0000000 1.3878321 * 6.4318419 + 4 CARB 2.3924081 * 1.3841879 * 1.3878321 * 0.0000000 5.9004550 + 5 CARB 5.8228102 4.5749354 6.4318419 5.9004550 0.0000000 + 6 CARB 1.3959830 * 2.4148330 * 2.4210864 * 2.7908385 * 4.4697318 + 7 CARB 2.3930796 * 1.3824413 * 2.7719390 * 2.3964828 * 3.6816143 + 8 OXYG 2.7729721 * 4.7908618 4.1542947 4.9897495 5.5343589 + 9 OXYG 4.4631982 3.6158897 5.0285402 4.6719949 2.4126207 * + 10 OXYG 3.6443698 4.2686886 4.8166696 5.0644175 3.3983411 + 11 CARB 2.4361173 * 3.8055980 3.7292806 4.2630048 4.4214824 + 12 CARB 4.5053426 3.3657600 5.0790485 4.6112357 1.4874824 * + 13 OXYG 3.6893694 2.3552406 * 4.1586457 3.6350912 2.3513981 * + 14 HYDR 4.3571055 5.2182466 5.6131171 5.9676319 3.8868495 + 15 HYDR 1.0705907 * 3.8327661 2.1362425 * 3.3689552 6.5467474 + 16 HYDR 3.8326113 1.0705457 * 3.3806456 2.1462097 * 4.4472852 + 17 HYDR 2.1301230 * 3.3749983 1.0715702 * 2.1406569 * 7.4988896 + 18 HYDR 3.3670436 2.1292818 * 2.1393925 * 1.0723576 * 6.6774789 + 19 HYDR 5.8630244 4.9511944 6.6186289 6.2298712 1.0810868 * + 20 HYDR 6.5420846 5.3969714 7.1874407 6.6901398 1.0778831 * + 21 HYDR 6.2833032 4.6004400 6.7077524 5.9796596 1.0820984 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959830 * 2.3930796 * 2.7729721 * 4.4631982 3.6443698 + 2 CARB 2.4148330 * 1.3824413 * 4.7908618 3.6158897 4.2686886 + 3 CARB 2.4210864 * 2.7719390 * 4.1542947 5.0285402 4.8166696 + 4 CARB 2.7908385 * 2.3964828 * 4.9897495 4.6719949 5.0644175 + 5 CARB 4.4697318 3.6816143 5.5343589 2.4126207 * 3.3983411 + 6 CARB 0.0000000 1.3936521 * 2.3761836 * 3.3420914 2.3992701 * + 7 CARB 1.3936521 * 0.0000000 3.6582623 2.7843823 * 2.8878537 * + 8 OXYG 2.3761836 * 3.6582623 0.0000000 4.5730145 2.2249125 * + 9 OXYG 3.3420914 2.7843823 * 4.5730145 0.0000000 3.0878394 + 10 OXYG 2.3992701 * 2.8878537 * 2.2249125 * 3.0878394 0.0000000 + 11 CARB 1.4758625 * 2.5550543 * 1.2159434 * 3.5420601 1.3497547 * + 12 CARB 3.2182216 2.4276193 * 4.5783588 1.2050571 * 2.7459890 * + 13 OXYG 2.4420311 * 1.3894449 * 4.2227799 2.2569417 * 2.6695781 * + 14 HYDR 3.2335303 3.8392246 2.3288192 * 3.7380396 0.9547855 * + 15 HYDR 2.1209702 * 3.3556833 2.4045649 * 5.1537910 3.9148357 + 16 HYDR 3.3724930 2.1147331 * 5.7307074 3.7939122 4.9038404 + 17 HYDR 3.3884839 3.8434949 4.7786088 6.0136566 5.7476037 + 18 HYDR 3.8631708 3.3653915 6.0379913 5.4799414 6.1169028 + 19 HYDR 4.4716111 3.8952885 5.2048177 3.0995136 2.9916355 * + 20 HYDR 5.2065374 4.5113431 6.0653287 2.5765501 * 3.9518453 + 21 HYDR 4.9880957 3.9693271 6.3330737 3.0980508 4.2506786 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4361173 * 4.5053426 3.6893694 4.3571055 1.0705907 * + 2 CARB 3.8055980 3.3657600 2.3552406 * 5.2182466 3.8327661 + 3 CARB 3.7292806 5.0790485 4.1586457 5.6131171 2.1362425 * + 4 CARB 4.2630048 4.6112357 3.6350912 5.9676319 3.3689552 + 5 CARB 4.4214824 1.4874824 * 2.3513981 * 3.8868495 6.5467474 + 6 CARB 1.4758625 * 3.2182216 2.4420311 * 3.2335303 2.1209702 * + 7 CARB 2.5550543 * 2.4276193 * 1.3894449 * 3.8392246 3.3556833 + 8 OXYG 1.2159434 * 4.5783588 4.2227799 2.3288192 * 2.4045649 * + 9 OXYG 3.5420601 1.2050571 * 2.2569417 * 3.7380396 5.1537910 + 10 OXYG 1.3497547 * 2.7459890 * 2.6695781 * 0.9547855 * 3.9148357 + 11 CARB 0.0000000 3.4193231 3.0082193 1.9260971 * 2.5745515 * + 12 CARB 3.4193231 0.0000000 1.3698509 * 3.4718439 5.2678653 + 13 OXYG 3.0082193 1.3698509 * 0.0000000 3.5676959 4.5547123 + 14 HYDR 1.9260971 * 3.4718439 3.5676959 0.0000000 4.4405330 + 15 HYDR 2.5745515 * 5.2678653 4.5547123 4.4405330 0.0000000 + 16 HYDR 4.6656649 3.4347966 2.5299243 * 5.8564152 4.9029282 + 17 HYDR 4.5662244 6.1319171 5.2300516 6.4860536 2.4636406 * + 18 HYDR 5.3351414 5.4359259 4.4833794 7.0289647 4.2615599 + 19 HYDR 4.1697341 2.1067835 * 2.6016344 * 3.3327876 6.4886168 + 20 HYDR 5.0331527 2.1110682 * 3.2750082 4.2822693 7.2110017 + 21 HYDR 5.1680638 2.1170503 * 2.6076881 * 4.8147987 7.1073339 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326113 2.1301230 * 3.3670436 5.8630244 6.5420846 + 2 CARB 1.0705457 * 3.3749983 2.1292818 * 4.9511944 5.3969714 + 3 CARB 3.3806456 1.0715702 * 2.1393925 * 6.6186289 7.1874407 + 4 CARB 2.1462097 * 2.1406569 * 1.0723576 * 6.2298712 6.6901398 + 5 CARB 4.4472852 7.4988896 6.6774789 1.0810868 * 1.0778831 * + 6 CARB 3.3724930 3.3884839 3.8631708 4.4716111 5.2065374 + 7 CARB 2.1147331 * 3.8434949 3.3653915 3.8952885 4.5113431 + 8 OXYG 5.7307074 4.7786088 6.0379913 5.2048177 6.0653287 + 9 OXYG 3.7939122 6.0136566 5.4799414 3.0995136 2.5765501 * + 10 OXYG 4.9038404 5.7476037 6.1169028 2.9916355 * 3.9518453 + 11 CARB 4.6656649 4.5662244 5.3351414 4.1697341 5.0331527 + 12 CARB 3.4347966 6.1319171 5.4359259 2.1067835 * 2.1110682 * + 13 OXYG 2.5299243 * 5.2300516 4.4833794 2.6016344 * 3.2750082 + 14 HYDR 5.8564152 6.4860536 7.0289647 3.3327876 4.2822693 + 15 HYDR 4.9029282 2.4636406 * 4.2615599 6.4886168 7.2110017 + 16 HYDR 0.0000000 4.2731800 2.4722948 * 4.9532244 5.2612429 + 17 HYDR 4.2731800 0.0000000 2.4719143 * 7.6801380 8.2380897 + 18 HYDR 2.4722948 * 2.4719143 * 0.0000000 7.0791841 7.4570656 + 19 HYDR 4.9532244 7.6801380 7.0791841 0.0000000 1.7712101 * + 20 HYDR 5.2612429 8.2380897 7.4570656 1.7712101 * 0.0000000 + 21 HYDR 4.2370378 7.7732057 6.6328000 1.7480706 * 1.7680603 * + + 21 HYDR + + 1 CARB 6.2833032 + 2 CARB 4.6004400 + 3 CARB 6.7077524 + 4 CARB 5.9796596 + 5 CARB 1.0820984 * + 6 CARB 4.9880957 + 7 CARB 3.9693271 + 8 OXYG 6.3330737 + 9 OXYG 3.0980508 + 10 OXYG 4.2506786 + 11 CARB 5.1680638 + 12 CARB 2.1170503 * + 13 OXYG 2.6076881 * + 14 HYDR 4.8147987 + 15 HYDR 7.1073339 + 16 HYDR 4.2370378 + 17 HYDR 7.7732057 + 18 HYDR 6.6328000 + 19 HYDR 1.7480706 * + 20 HYDR 1.7680603 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 272.2 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 272.2 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756918214 -644.6756918214 0.000518419 0.000197452 0.000000000 0.000000000 26075570 590503 + 2 1 0 -644.6756941807 -0.0000023593 0.000276635 0.000075496 0.000000000 0.000000000 21521213 797199 + 3 2 0 -644.6756944894 -0.0000003087 0.000042691 0.000015722 0.000000000 0.000000000 20505888 822925 + 4 3 0 -644.6756945001 -0.0000000107 0.000021720 0.000009815 0.000000000 0.000000000 18724482 864786 + 5 4 0 -644.6756945045 -0.0000000045 0.000007633 0.000002135 0.000000000 0.000000000 17855052 886338 + 6 5 0 -644.6756945051 -0.0000000006 0.000004002 0.000000860 0.000000000 0.000000000 16525014 913963 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756945051 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.75 TOTAL CPU TIME = 279.9 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 280.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 280.1 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 280.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.22 TOTAL CPU TIME = 283.3 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 19 ENERGY= -644.6756945 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000264 -0.0000479 -0.0000872 + 2 CARBON 6.0 -0.0000294 -0.0000195 0.0000105 + 3 CARBON 6.0 -0.0000005 0.0000541 -0.0000260 + 4 CARBON 6.0 0.0000431 -0.0000208 0.0000461 + 5 CARBON 6.0 0.0000338 -0.0000044 -0.0000621 + 6 CARBON 6.0 0.0000327 0.0000365 0.0001401 + 7 CARBON 6.0 0.0000069 0.0000052 -0.0001366 + 8 OXYGEN 8.0 0.0000389 -0.0000647 -0.0000510 + 9 OXYGEN 8.0 -0.0000104 0.0000171 -0.0000277 + 10 OXYGEN 8.0 0.0000186 0.0000750 0.0000372 + 11 CARBON 6.0 -0.0000302 0.0000270 -0.0000243 + 12 CARBON 6.0 0.0000035 0.0001055 0.0000054 + 13 OXYGEN 8.0 -0.0000037 -0.0001136 0.0000666 + 14 HYDROGEN 1.0 -0.0000326 -0.0000541 0.0000072 + 15 HYDROGEN 1.0 -0.0000062 0.0000133 0.0000438 + 16 HYDROGEN 1.0 0.0000045 -0.0000029 -0.0000185 + 17 HYDROGEN 1.0 -0.0000030 -0.0000010 0.0000362 + 18 HYDROGEN 1.0 -0.0000098 0.0000038 -0.0000174 + 19 HYDROGEN 1.0 0.0000076 0.0000079 -0.0000140 + 20 HYDROGEN 1.0 -0.0000014 -0.0000650 0.0000084 + 21 HYDROGEN 1.0 -0.0000360 0.0000487 0.0000632 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7179461 -0.0000387 + 2 SYM.CRD. 0.8749747 -0.0000020 + 3 SYM.CRD. 0.2250470 -0.0000099 + 4 SYM.CRD. -0.7658588 -0.0000411 + 5 SYM.CRD. 1.6761444 0.0000096 + 6 SYM.CRD. -1.9572043 -0.0000275 + 7 SYM.CRD. 2.2264841 0.0000002 + 8 SYM.CRD. -0.1652180 -0.0000746 + 9 SYM.CRD. 1.4386672 0.0000302 + 10 SYM.CRD. 0.8869511 -0.0000201 + 11 SYM.CRD. 0.2127260 0.0000100 + 12 SYM.CRD. 1.1547245 -0.0000504 + 13 SYM.CRD. -2.0461607 -0.0000503 + 14 SYM.CRD. 0.4183535 -0.0000059 + 15 SYM.CRD. 1.4951014 -0.0000208 + 16 SYM.CRD. 1.8899837 -0.0000194 + 17 SYM.CRD. 2.2177844 -0.0000814 + 18 SYM.CRD. -1.4303069 0.0000710 + 19 SYM.CRD. -0.0136247 -0.0000287 + 20 SYM.CRD. -1.5945281 0.0000349 + 21 SYM.CRD. -1.0546500 0.0000020 + 22 SYM.CRD. 0.4329344 -0.0000395 + 23 SYM.CRD. -2.0750821 0.0000235 + 24 SYM.CRD. 0.7349946 0.0000189 + 25 SYM.CRD. -0.1919496 0.0000251 + 26 SYM.CRD. -0.3517217 -0.0000095 + 27 SYM.CRD. 1.2753539 0.0000184 + 28 SYM.CRD. 0.1162095 -0.0000476 + 29 SYM.CRD. -0.5363892 -0.0000667 + 30 SYM.CRD. -1.2421364 -0.0000555 + 31 SYM.CRD. 0.3980516 0.0000065 + 32 SYM.CRD. -0.4478448 -0.0000584 + 33 SYM.CRD. 0.3004841 0.0000149 + 34 SYM.CRD. -0.0181099 -0.0000253 + 35 SYM.CRD. -0.7131455 -0.0000386 + 36 SYM.CRD. 0.4884482 0.0000397 + 37 SYM.CRD. -0.0599638 -0.0000265 + 38 SYM.CRD. 0.3050656 -0.0000169 + 39 SYM.CRD. -0.8737905 0.0000032 + 40 SYM.CRD. -0.2237844 0.0000167 + 41 SYM.CRD. -0.0737643 -0.0000094 + 42 SYM.CRD. 0.3690336 -0.0000001 + 43 SYM.CRD. 0.3531332 -0.0000250 + 44 SYM.CRD. 0.0144630 -0.0000167 + 45 SYM.CRD. 0.3260205 0.0000416 + 46 SYM.CRD. 0.2041935 -0.0000284 + 47 SYM.CRD. 0.0970753 0.0000061 + 48 SYM.CRD. 1.9908585 0.0000268 + 49 SYM.CRD. 0.3209350 -0.0000382 + 50 SYM.CRD. -0.5064099 -0.0000089 + 51 SYM.CRD. -0.9946058 -0.0000415 + 52 SYM.CRD. 0.3554682 0.0000166 + 53 SYM.CRD. 0.7672285 -0.0000275 + 54 SYM.CRD. -0.2414774 0.0000475 + 55 SYM.CRD. -0.1931805 0.0000061 + 56 SYM.CRD. -0.0857770 0.0000321 + 57 SYM.CRD. 0.3481674 -0.0000465 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001401 RMS GRADIENT = 0.0000461 + + NSERCH: 19 E= -644.6756945051 GRAD. MAX= 0.0001401 R.M.S.= 0.0000461 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005156 + PREDICTED ENERGY CHANGE WAS -0.0000003891 RATIO= 1.325 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.002649 + RADIUS OF STEP TAKEN= 0.00265 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000078 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0835554474 -0.2000857166 0.3015387842 + CARBON 6.0 0.7850942109 2.0600542720 -0.6129242889 + CARBON 6.0 2.8143812543 0.9338194348 0.0046950049 + CARBON 6.0 2.1603713238 2.0674956199 -0.4572405382 + CARBON 6.0 -3.6164612675 0.9154303870 -0.1167533159 + CARBON 6.0 0.6962139606 -0.2299102535 0.1483409722 + CARBON 6.0 0.0602638705 0.9226811092 -0.3088767675 + OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661703 + OXYGEN 8.0 -1.9468507734 1.2111342708 1.5994044100 + OXYGEN 8.0 -1.3070457297 -1.5357483460 0.3434610139 + CARBON 6.0 0.0346921962 -1.5050330349 0.4869709610 + CARBON 6.0 -2.2445880256 1.0430977785 0.4438622774 + OXYGEN 8.0 -1.3065531176 0.9791015780 -0.5523007559 + HYDROGEN 1.0 -1.6784294740 -2.3786427905 0.5945348727 + HYDROGEN 1.0 2.5689476602 -1.0858993535 0.6563543940 + HYDROGEN 1.0 0.2592908899 2.9211808504 -0.9707829351 + HYDROGEN 1.0 3.8785171437 0.9340966359 0.1307002189 + HYDROGEN 1.0 2.7160551143 2.9536015778 -0.6938403515 + HYDROGEN 1.0 -3.7034942476 -0.0311774835 -0.6316716613 + HYDROGEN 1.0 -4.3414089086 0.9754466396 0.6786531453 + HYDROGEN 1.0 -3.7953392114 1.7021954694 -0.8378309552 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231240 1.0705912 + 2 STRETCH 1 6 2.6382331 1.3960929 + 3 STRETCH 1 3 2.6102606 1.3812905 + 4 STRETCH 2 7 2.6126387 1.3825490 + 5 STRETCH 2 4 2.6155336 1.3840809 + 6 STRETCH 2 16 2.0230405 1.0705470 + 7 STRETCH 3 4 2.6227975 1.3879248 + 8 STRETCH 3 17 2.0249740 1.0715701 + 9 STRETCH 4 18 2.0264593 1.0723562 + 10 STRETCH 5 20 2.0368954 1.0778787 + 11 STRETCH 5 12 2.8109476 1.4874895 + 12 STRETCH 5 21 2.0448805 1.0821042 + 13 STRETCH 5 19 2.0429870 1.0811023 + 14 STRETCH 6 11 2.7890073 1.4758792 + 15 STRETCH 6 7 2.6334045 1.3935377 + 16 STRETCH 7 13 2.6257178 1.3894701 + 17 STRETCH 8 11 2.2977570 1.2159207 + 18 STRETCH 9 12 2.2772267 1.2050566 + 19 STRETCH 10 14 1.8041045 0.9546911 + 20 STRETCH 10 11 2.5506395 1.3497404 + 21 STRETCH 12 13 2.5885423 1.3697977 + 22 BEND 1 3 17 2.0948114 120.0238530 + 23 BEND 1 3 4 2.0860269 119.5205353 + 24 BEND 1 6 11 2.0249389 116.0204510 + 25 BEND 1 6 7 2.0621616 118.1531538 + 26 BEND 2 7 13 2.0306208 116.3460027 + 27 BEND 2 4 3 2.0958531 120.0835385 + 28 BEND 2 7 6 2.1098493 120.8854575 + 29 BEND 2 4 18 2.0880773 119.6380151 + 30 BEND 3 1 6 2.1173281 121.3139631 + 31 BEND 3 1 15 2.1066334 120.7012041 + 32 BEND 3 4 18 2.0992536 120.2783713 + 33 BEND 4 3 17 2.1023467 120.4555943 + 34 BEND 4 2 16 2.1191759 121.4198354 + 35 BEND 4 2 7 2.0951140 120.0411898 + 36 BEND 5 12 13 1.9320816 110.7001241 + 37 BEND 5 12 9 2.2158465 126.9586529 + 38 BEND 6 11 8 2.1583534 123.6645382 + 39 BEND 6 7 13 2.1412115 122.6823809 + 40 BEND 6 1 15 2.0592230 117.9847844 + 41 BEND 6 11 10 2.0273199 116.1568754 + 42 BEND 7 13 12 2.1509173 123.2384856 + 43 BEND 7 6 11 2.1960737 125.8257563 + 44 BEND 7 2 16 2.0688881 118.5385591 + 45 BEND 8 11 10 2.0974898 120.1773124 + 46 BEND 9 12 13 2.1349157 122.3216591 + 47 BEND 11 10 14 1.9593307 112.2613793 + 48 BEND 12 5 19 1.9059395 109.2022893 + 49 BEND 12 5 21 1.9189889 109.9499671 + 50 BEND 12 5 20 1.9149448 109.7182530 + 51 BEND 19 5 21 1.8817085 107.8139555 + 52 BEND 19 5 20 1.9241868 110.2477823 + 53 BEND 20 5 21 1.9177914 109.8813541 + 54 TORSION 1 6 7 13 3.0899330 177.0401183 + 55 TORSION 1 3 4 18 -3.1387605 -179.8377271 + 56 TORSION 1 6 7 2 0.0094219 0.5398338 + 57 TORSION 1 3 4 2 0.0045779 0.2622971 + 58 TORSION 1 6 11 10 3.1384413 179.8194428 + 59 TORSION 1 6 11 8 -0.0103250 -0.5915802 + 60 TORSION 2 7 6 11 -3.1268759 -179.1567929 + 61 TORSION 2 4 3 17 -3.1378506 -179.7855941 + 62 TORSION 2 7 13 12 -1.8928918 -108.4547096 + 63 TORSION 3 1 6 7 -0.0051981 -0.2978299 + 64 TORSION 3 4 2 16 -3.1378451 -179.7852789 + 65 TORSION 3 4 2 7 -0.0004066 -0.0232941 + 66 TORSION 3 1 6 11 3.1316172 179.4284501 + 67 TORSION 4 2 7 13 -3.0909660 -177.0993091 + 68 TORSION 4 3 1 15 3.1384563 179.8203025 + 69 TORSION 4 2 7 6 -0.0067391 -0.3861227 + 70 TORSION 4 3 1 6 -0.0017123 -0.0981071 + 71 TORSION 5 12 13 7 -3.0138966 -172.6835559 + 72 TORSION 6 11 10 14 -3.1205203 -178.7926409 + 73 TORSION 6 7 13 12 1.3071937 74.8966823 + 74 TORSION 6 7 2 16 3.1308182 179.3826695 + 75 TORSION 6 1 3 17 3.1407126 179.9495741 + 76 TORSION 7 6 11 10 -0.0083463 -0.4782089 + 77 TORSION 7 6 11 8 3.1260726 179.1107681 + 78 TORSION 7 2 4 18 -3.1402647 -179.9239122 + 79 TORSION 7 6 1 15 3.1377811 179.7816141 + 80 TORSION 7 13 12 9 0.1539688 8.8217615 + 81 TORSION 8 11 10 14 0.0279791 1.6030831 + 82 TORSION 9 12 5 19 -2.1309782 -122.0960584 + 83 TORSION 9 12 5 21 2.0909281 119.8013582 + 84 TORSION 9 12 5 20 -0.0201945 -1.1570586 + 85 TORSION 11 6 1 15 -0.0085889 -0.4921059 + 86 TORSION 11 6 7 13 -0.0463648 -2.6565084 + 87 TORSION 13 12 5 19 1.0383997 59.4959187 + 88 TORSION 13 12 5 21 -1.0228793 -58.6066647 + 89 TORSION 13 12 5 20 -3.1340019 -179.5650815 + 90 TORSION 13 7 2 16 0.0465913 2.6694830 + 91 TORSION 15 1 3 17 -0.0023041 -0.1320162 + 92 TORSION 16 2 4 18 0.0054821 0.3141030 + 93 TORSION 17 3 4 18 0.0019963 0.1143818 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623318 * 1.3812905 * 2.3923988 * 5.8231894 + 2 CARB 2.7623318 * 0.0000000 2.4016379 * 1.3840809 * 4.5749361 + 3 CARB 1.3812905 * 2.4016379 * 0.0000000 1.3879248 * 6.4320155 + 4 CARB 2.3923988 * 1.3840809 * 1.3879248 * 0.0000000 5.9004221 + 5 CARB 5.8231894 4.5749361 6.4320155 5.9004221 0.0000000 + 6 CARB 1.3960929 * 2.4148213 * 2.4210604 * 2.7907991 * 4.4700389 + 7 CARB 2.3930987 * 1.3825490 * 2.7719332 * 2.3964689 * 3.6817485 + 8 OXYG 2.7730092 * 4.7908480 4.1542194 4.9897120 5.5348670 + 9 OXYG 4.4632019 3.6164329 5.0288500 4.6725172 2.4125168 * + 10 OXYG 3.6444380 4.2686671 4.8166054 5.0643332 3.3990402 + 11 CARB 2.4362088 * 3.8056169 3.7292443 4.2629811 4.4219959 + 12 CARB 4.5053953 3.3660025 5.0791712 4.6114037 1.4874895 * + 13 OXYG 3.6894933 2.3552330 * 4.1586530 3.6349970 2.3514743 * + 14 HYDR 4.3571193 5.2181355 5.6129908 5.9674760 3.8875206 + 15 HYDR 1.0705912 * 3.8327830 2.1363899 * 3.3691139 6.5469306 + 16 HYDR 3.8326295 1.0705470 * 3.3807764 2.1463017 * 4.4467804 + 17 HYDR 2.1301274 * 3.3749109 1.0715701 * 2.1406290 * 7.4990855 + 18 HYDR 3.3669837 2.1292215 * 2.1394251 * 1.0723562 * 6.6774198 + 19 HYDR 5.8642438 4.9518712 6.6195833 6.2305517 1.0811023 * + 20 HYDR 6.5424964 5.3968120 7.1875785 6.6899904 1.0778787 * + 21 HYDR 6.2831711 4.5998931 6.7073584 5.9790285 1.0821042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960929 * 2.3930987 * 2.7730092 * 4.4632019 3.6444380 + 2 CARB 2.4148213 * 1.3825490 * 4.7908480 3.6164329 4.2686671 + 3 CARB 2.4210604 * 2.7719332 * 4.1542194 5.0288500 4.8166054 + 4 CARB 2.7907991 * 2.3964689 * 4.9897120 4.6725172 5.0643332 + 5 CARB 4.4700389 3.6817485 5.5348670 2.4125168 * 3.3990402 + 6 CARB 0.0000000 1.3935377 * 2.3761794 * 3.3418536 2.3992362 * + 7 CARB 1.3935377 * 0.0000000 3.6581429 2.7844661 * 2.8877250 * + 8 OXYG 2.3761794 * 3.6581429 0.0000000 4.5721228 2.2249110 * + 9 OXYG 3.3418536 2.7844661 * 4.5721228 0.0000000 3.0874113 + 10 OXYG 2.3992362 * 2.8877250 * 2.2249110 * 3.0874113 0.0000000 + 11 CARB 1.4758792 * 2.5549606 * 1.2159207 * 3.5414101 1.3497404 * + 12 CARB 3.2181048 2.4276446 * 4.5779853 1.2050566 * 2.7458174 * + 13 OXYG 2.4420656 * 1.3894701 * 4.2228590 2.2569128 * 2.6696179 * + 14 HYDR 3.2334304 3.8390033 2.3288197 * 3.7374205 0.9546911 * + 15 HYDR 2.1208316 * 3.3555269 2.4042176 * 5.1534593 3.9145359 + 16 HYDR 3.3723457 2.1146472 * 5.7305439 3.7943620 4.9035564 + 17 HYDR 3.3885508 3.8434901 4.7787079 6.0140463 5.7476485 + 18 HYDR 3.8631302 3.3654215 6.0379364 5.4806802 6.1168290 + 19 HYDR 4.4727337 3.8961414 5.2061696 3.0994895 2.9929221 * + 20 HYDR 5.2068955 4.5113992 6.0660537 2.5762842 * 3.9529500 + 21 HYDR 4.9879472 3.9690188 6.3332715 3.0980908 4.2510393 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362088 * 4.5053953 3.6894933 4.3571193 1.0705912 * + 2 CARB 3.8056169 3.3660025 2.3552330 * 5.2181355 3.8327830 + 3 CARB 3.7292443 5.0791712 4.1586530 5.6129908 2.1363899 * + 4 CARB 4.2629811 4.6114037 3.6349970 5.9674760 3.3691139 + 5 CARB 4.4219959 1.4874895 * 2.3514743 * 3.8875206 6.5469306 + 6 CARB 1.4758792 * 3.2181048 2.4420656 * 3.2334304 2.1208316 * + 7 CARB 2.5549606 * 2.4276446 * 1.3894701 * 3.8390033 3.3555269 + 8 OXYG 1.2159207 * 4.5779853 4.2228590 2.3288197 * 2.4042176 * + 9 OXYG 3.5414101 1.2050566 * 2.2569128 * 3.7374205 5.1534593 + 10 OXYG 1.3497404 * 2.7458174 * 2.6696179 * 0.9546911 * 3.9145359 + 11 CARB 0.0000000 3.4190565 3.0083134 1.9260192 * 2.5742600 * + 12 CARB 3.4190565 0.0000000 1.3697977 * 3.4715337 5.2676283 + 13 OXYG 3.0083134 1.3697977 * 0.0000000 3.5676282 4.5546221 + 14 HYDR 1.9260192 * 3.4715337 3.5676282 0.0000000 4.4401824 + 15 HYDR 2.5742600 * 5.2676283 4.5546221 4.4401824 0.0000000 + 16 HYDR 4.6654968 3.4347965 2.5295586 * 5.8560320 4.9029361 + 17 HYDR 4.5663194 6.1320770 5.2300544 6.4860651 2.4640756 * + 18 HYDR 5.3351143 5.4362094 4.4833091 7.0288147 4.2617173 + 19 HYDR 4.1710490 2.1069523 * 2.6023624 * 3.3339261 6.4896053 + 20 HYDR 5.0338636 2.1110095 * 3.2749978 4.2835092 7.2112878 + 21 HYDR 5.1682256 2.1170679 * 2.6073835 * 4.8152071 7.1070535 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326295 2.1301274 * 3.3669837 5.8642438 6.5424964 + 2 CARB 1.0705470 * 3.3749109 2.1292215 * 4.9518712 5.3968120 + 3 CARB 3.3807764 1.0715701 * 2.1394251 * 6.6195833 7.1875785 + 4 CARB 2.1463017 * 2.1406290 * 1.0723562 * 6.2305517 6.6899904 + 5 CARB 4.4467804 7.4990855 6.6774198 1.0811023 * 1.0778787 * + 6 CARB 3.3723457 3.3885508 3.8631302 4.4727337 5.2068955 + 7 CARB 2.1146472 * 3.8434901 3.3654215 3.8961414 4.5113992 + 8 OXYG 5.7305439 4.7787079 6.0379364 5.2061696 6.0660537 + 9 OXYG 3.7943620 6.0140463 5.4806802 3.0994895 2.5762842 * + 10 OXYG 4.9035564 5.7476485 6.1168290 2.9929221 * 3.9529500 + 11 CARB 4.6654968 4.5663194 5.3351143 4.1710490 5.0338636 + 12 CARB 3.4347965 6.1320770 5.4362094 2.1069523 * 2.1110095 * + 13 OXYG 2.5295586 * 5.2300544 4.4833091 2.6023624 * 3.2749978 + 14 HYDR 5.8560320 6.4860651 7.0288147 3.3339261 4.2835092 + 15 HYDR 4.9029361 2.4640756 * 4.2617173 6.4896053 7.2112878 + 16 HYDR 0.0000000 4.2732385 2.4725369 * 4.9532900 5.2605094 + 17 HYDR 4.2732385 0.0000000 2.4717575 * 7.6811367 8.2382733 + 18 HYDR 2.4725369 * 2.4717575 * 0.0000000 7.0797871 7.4568515 + 19 HYDR 4.9532900 7.6811367 7.0797871 0.0000000 1.7712082 * + 20 HYDR 5.2605094 8.2382733 7.4568515 1.7712082 * 0.0000000 + 21 HYDR 4.2359918 7.7727794 6.6321193 1.7480043 * 1.7680724 * + + 21 HYDR + + 1 CARB 6.2831711 + 2 CARB 4.5998931 + 3 CARB 6.7073584 + 4 CARB 5.9790285 + 5 CARB 1.0821042 * + 6 CARB 4.9879472 + 7 CARB 3.9690188 + 8 OXYG 6.3332715 + 9 OXYG 3.0980908 + 10 OXYG 4.2510393 + 11 CARB 5.1682256 + 12 CARB 2.1170679 * + 13 OXYG 2.6073835 * + 14 HYDR 4.8152071 + 15 HYDR 7.1070535 + 16 HYDR 4.2359918 + 17 HYDR 7.7727794 + 18 HYDR 6.6321193 + 19 HYDR 1.7480043 * + 20 HYDR 1.7680724 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 283.4 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 283.4 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756940083 -644.6756940083 0.000214484 0.000083573 0.000000000 0.000000000 26075385 590519 + 2 1 0 -644.6756947714 -0.0000007631 0.000114845 0.000037504 0.000000000 0.000000000 20938847 811436 + 3 2 0 -644.6756948695 -0.0000000981 0.000021720 0.000008527 0.000000000 0.000000000 19784836 839196 + 4 3 0 -644.6756948733 -0.0000000038 0.000010538 0.000005346 0.000000000 0.000000000 18131451 878606 + 5 4 0 -644.6756948751 -0.0000000018 0.000006033 0.000001657 0.000000000 0.000000000 17382326 897214 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756948751 AFTER 5 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 6.63 TOTAL CPU TIME = 290.0 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 290.2 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.22 TOTAL CPU TIME = 293.4 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 20 ENERGY= -644.6756949 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001002 0.0000351 -0.0000610 + 2 CARBON 6.0 0.0000815 0.0000473 0.0000085 + 3 CARBON 6.0 -0.0000277 -0.0000303 -0.0000054 + 4 CARBON 6.0 -0.0000190 -0.0000053 0.0000234 + 5 CARBON 6.0 0.0000365 0.0000163 -0.0000376 + 6 CARBON 6.0 -0.0000150 0.0000730 0.0000962 + 7 CARBON 6.0 0.0000058 -0.0000803 -0.0001008 + 8 OXYGEN 8.0 0.0000282 -0.0000365 -0.0000678 + 9 OXYGEN 8.0 -0.0000296 0.0000446 -0.0000456 + 10 OXYGEN 8.0 -0.0000125 -0.0000021 0.0000622 + 11 CARBON 6.0 -0.0000394 -0.0000141 0.0000083 + 12 CARBON 6.0 0.0000392 0.0000229 -0.0000031 + 13 OXYGEN 8.0 -0.0000285 -0.0000813 0.0000784 + 14 HYDROGEN 1.0 0.0000125 0.0000331 -0.0000223 + 15 HYDROGEN 1.0 -0.0000501 -0.0000146 0.0000336 + 16 HYDROGEN 1.0 -0.0000276 -0.0000205 -0.0000157 + 17 HYDROGEN 1.0 -0.0000025 0.0000154 0.0000280 + 18 HYDROGEN 1.0 -0.0000079 0.0000012 -0.0000165 + 19 HYDROGEN 1.0 -0.0000054 0.0000101 -0.0000254 + 20 HYDROGEN 1.0 0.0000034 -0.0000595 0.0000094 + 21 HYDROGEN 1.0 -0.0000421 0.0000453 0.0000534 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7180561 -0.0000265 + 2 SYM.CRD. 0.8749513 -0.0000011 + 3 SYM.CRD. 0.2248730 -0.0000247 + 4 SYM.CRD. -0.7660021 -0.0000510 + 5 SYM.CRD. 1.6763454 0.0000570 + 6 SYM.CRD. -1.9569236 -0.0000049 + 7 SYM.CRD. 2.2266871 -0.0000309 + 8 SYM.CRD. -0.1648367 -0.0000458 + 9 SYM.CRD. 1.4386322 0.0000026 + 10 SYM.CRD. 0.8868607 -0.0000459 + 11 SYM.CRD. 0.2126887 0.0000098 + 12 SYM.CRD. 1.1551722 -0.0000137 + 13 SYM.CRD. -2.0460604 -0.0000543 + 14 SYM.CRD. 0.4183108 -0.0000210 + 15 SYM.CRD. 1.4950528 -0.0000348 + 16 SYM.CRD. 1.8901661 -0.0000067 + 17 SYM.CRD. 2.2180039 -0.0000931 + 18 SYM.CRD. -1.4305419 0.0000686 + 19 SYM.CRD. -0.0134046 -0.0000156 + 20 SYM.CRD. -1.5946947 0.0000403 + 21 SYM.CRD. -1.0544639 0.0000166 + 22 SYM.CRD. 0.4329740 -0.0000437 + 23 SYM.CRD. -2.0751281 0.0000308 + 24 SYM.CRD. 0.7347448 0.0000317 + 25 SYM.CRD. -0.1919561 0.0000187 + 26 SYM.CRD. -0.3517024 -0.0000057 + 27 SYM.CRD. 1.2752337 0.0000072 + 28 SYM.CRD. 0.1167837 -0.0000422 + 29 SYM.CRD. -0.5360804 -0.0000783 + 30 SYM.CRD. -1.2420120 -0.0000594 + 31 SYM.CRD. 0.3979053 0.0000004 + 32 SYM.CRD. -0.4475032 -0.0000441 + 33 SYM.CRD. 0.3005453 -0.0000180 + 34 SYM.CRD. -0.0180313 -0.0000491 + 35 SYM.CRD. -0.7128337 0.0000014 + 36 SYM.CRD. 0.4884853 -0.0000556 + 37 SYM.CRD. -0.0599583 -0.0000321 + 38 SYM.CRD. 0.3051059 0.0000178 + 39 SYM.CRD. -0.8737539 0.0000040 + 40 SYM.CRD. -0.2236880 0.0000366 + 41 SYM.CRD. -0.0736561 0.0000320 + 42 SYM.CRD. 0.3690613 0.0000117 + 43 SYM.CRD. 0.3533367 0.0000606 + 44 SYM.CRD. 0.0146280 0.0000346 + 45 SYM.CRD. 0.3258302 -0.0000104 + 46 SYM.CRD. 0.2041871 -0.0000168 + 47 SYM.CRD. 0.0970886 0.0000016 + 48 SYM.CRD. 1.9907566 0.0000111 + 49 SYM.CRD. 0.3211869 -0.0000076 + 50 SYM.CRD. -0.5063881 -0.0000164 + 51 SYM.CRD. -0.9945155 -0.0000345 + 52 SYM.CRD. 0.3553418 -0.0000001 + 53 SYM.CRD. 0.7672855 -0.0000116 + 54 SYM.CRD. -0.2418096 0.0000064 + 55 SYM.CRD. -0.1931590 0.0000156 + 56 SYM.CRD. -0.0858066 0.0000282 + 57 SYM.CRD. 0.3482757 -0.0000391 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001008 RMS GRADIENT = 0.0000425 + + NSERCH: 20 E= -644.6756948751 GRAD. MAX= 0.0001008 R.M.S.= 0.0000425 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003699 + PREDICTED ENERGY CHANGE WAS -0.0000002467 RATIO= 1.499 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004732 + RADIUS OF STEP TAKEN= 0.00473 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000245 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0836655608 -0.1999686585 0.3016089620 + CARBON 6.0 0.7851183523 2.0601082177 -0.6130123476 + CARBON 6.0 2.8144168136 0.9337248167 0.0043271084 + CARBON 6.0 2.1603257252 2.0674422340 -0.4577232407 + CARBON 6.0 -3.6165915543 0.9165808517 -0.1168095508 + CARBON 6.0 0.6962082751 -0.2298130906 0.1484025134 + CARBON 6.0 0.0602682114 0.9226727535 -0.3087294818 + OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948831 + OXYGEN 8.0 -1.9469962284 1.2099159875 1.5997026338 + OXYGEN 8.0 -1.3068503511 -1.5361215962 0.3422782657 + CARBON 6.0 0.0347507669 -1.5049345804 0.4871485695 + CARBON 6.0 -2.2446501112 1.0426392957 0.4440150228 + OXYGEN 8.0 -1.3065759178 0.9792922134 -0.5521239817 + HYDROGEN 1.0 -1.6782242910 -2.3790810655 0.5931989209 + HYDROGEN 1.0 2.5688324672 -1.0859891528 0.6562209139 + HYDROGEN 1.0 0.2590307690 2.9210821299 -0.9708179812 + HYDROGEN 1.0 3.8786054853 0.9341420739 0.1298836113 + HYDROGEN 1.0 2.7161579916 2.9533800438 -0.6945968435 + HYDROGEN 1.0 -3.7049355369 -0.0300391251 -0.6315232293 + HYDROGEN 1.0 -4.3416174520 0.9779745681 0.6784067122 + HYDROGEN 1.0 -3.7941032424 1.7032501604 -0.8383329424 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231270 1.0705928 + 2 STRETCH 1 6 2.6384531 1.3962094 + 3 STRETCH 1 3 2.6100357 1.3811715 + 4 STRETCH 2 7 2.6128530 1.3826624 + 5 STRETCH 2 4 2.6153178 1.3839667 + 6 STRETCH 2 16 2.0230389 1.0705462 + 7 STRETCH 3 4 2.6230056 1.3880349 + 8 STRETCH 3 17 2.0249736 1.0715699 + 9 STRETCH 4 18 2.0264564 1.0723546 + 10 STRETCH 5 20 2.0368762 1.0778686 + 11 STRETCH 5 12 2.8109560 1.4874940 + 12 STRETCH 5 21 2.0448852 1.0821067 + 13 STRETCH 5 19 2.0430238 1.0811217 + 14 STRETCH 6 11 2.7890011 1.4758759 + 15 STRETCH 6 7 2.6331777 1.3934178 + 16 STRETCH 7 13 2.6257738 1.3894997 + 17 STRETCH 8 11 2.2977510 1.2159175 + 18 STRETCH 9 12 2.2772517 1.2050698 + 19 STRETCH 10 14 1.8041297 0.9547044 + 20 STRETCH 10 11 2.5506776 1.3497606 + 21 STRETCH 12 13 2.5885031 1.3697770 + 22 BEND 1 3 17 2.0950144 120.0354830 + 23 BEND 1 3 4 2.0860503 119.5218794 + 24 BEND 1 6 11 2.0248950 116.0179351 + 25 BEND 1 6 7 2.0621809 118.1542640 + 26 BEND 2 7 13 2.0304352 116.3353689 + 27 BEND 2 4 3 2.0958687 120.0844331 + 28 BEND 2 7 6 2.1098686 120.8865667 + 29 BEND 2 4 18 2.0882180 119.6460801 + 30 BEND 3 1 6 2.1172859 121.3115460 + 31 BEND 3 1 15 2.1069533 120.7195317 + 32 BEND 3 4 18 2.0990971 120.2694073 + 33 BEND 4 3 17 2.1021202 120.4426161 + 34 BEND 4 2 16 2.1194628 121.4362727 + 35 BEND 4 2 7 2.0950772 120.0390791 + 36 BEND 5 12 13 1.9321429 110.7036326 + 37 BEND 5 12 9 2.2157403 126.9525659 + 38 BEND 6 11 8 2.1583495 123.6643190 + 39 BEND 6 7 13 2.1413712 122.6915337 + 40 BEND 6 1 15 2.0589443 117.9688184 + 41 BEND 6 11 10 2.0272842 116.1548279 + 42 BEND 7 13 12 2.1509701 123.2415060 + 43 BEND 7 6 11 2.1960988 125.8271927 + 44 BEND 7 2 16 2.0686376 118.5242045 + 45 BEND 8 11 10 2.0975283 120.1795173 + 46 BEND 9 12 13 2.1349373 122.3228974 + 47 BEND 11 10 14 1.9593325 112.2614854 + 48 BEND 12 5 19 1.9061138 109.2122779 + 49 BEND 12 5 21 1.9188657 109.9429039 + 50 BEND 12 5 20 1.9149604 109.7191501 + 51 BEND 19 5 21 1.8814535 107.7993427 + 52 BEND 19 5 20 1.9242629 110.2521411 + 53 BEND 20 5 21 1.9178998 109.8875620 + 54 TORSION 1 6 7 13 3.0900061 177.0443106 + 55 TORSION 1 3 4 18 -3.1387999 -179.8399883 + 56 TORSION 1 6 7 2 0.0096330 0.5519294 + 57 TORSION 1 3 4 2 0.0045891 0.2629386 + 58 TORSION 1 6 11 10 3.1396339 179.8877715 + 59 TORSION 1 6 11 8 -0.0093042 -0.5330896 + 60 TORSION 2 7 6 11 -3.1267940 -179.1520990 + 61 TORSION 2 4 3 17 -3.1379336 -179.7903504 + 62 TORSION 2 7 13 12 -1.8936772 -108.4997102 + 63 TORSION 3 1 6 7 -0.0056371 -0.3229795 + 64 TORSION 3 4 2 16 -3.1379415 -179.7908025 + 65 TORSION 3 4 2 7 -0.0006411 -0.0367331 + 66 TORSION 3 1 6 11 3.1312950 179.4099892 + 67 TORSION 4 2 7 13 -3.0907275 -177.0856430 + 68 TORSION 4 3 1 15 3.1381228 179.8011894 + 69 TORSION 4 2 7 6 -0.0066189 -0.3792369 + 70 TORSION 4 3 1 6 -0.0013810 -0.0791267 + 71 TORSION 5 12 13 7 -3.0147598 -172.7330122 + 72 TORSION 6 11 10 14 -3.1208737 -178.8128898 + 73 TORSION 6 7 13 12 1.3065343 74.8589013 + 74 TORSION 6 7 2 16 3.1308055 179.3819407 + 75 TORSION 6 1 3 17 3.1411379 179.9739420 + 76 TORSION 7 6 11 10 -0.0070269 -0.4026089 + 77 TORSION 7 6 11 8 3.1272204 179.1765300 + 78 TORSION 7 2 4 18 -3.1404486 -179.9344496 + 79 TORSION 7 6 1 15 3.1379888 179.7935165 + 80 TORSION 7 13 12 9 0.1539921 8.8230983 + 81 TORSION 8 11 10 14 0.0277912 1.5923162 + 82 TORSION 9 12 5 19 -2.1302327 -122.0533454 + 83 TORSION 9 12 5 21 2.0919521 119.8600286 + 84 TORSION 9 12 5 20 -0.0192364 -1.1021641 + 85 TORSION 11 6 1 15 -0.0082644 -0.4735148 + 86 TORSION 11 6 7 13 -0.0464208 -2.6597178 + 87 TORSION 13 12 5 19 1.0400800 59.5921964 + 88 TORSION 13 12 5 21 -1.0209204 -58.4944296 + 89 TORSION 13 12 5 20 -3.1321089 -179.4566223 + 90 TORSION 13 7 2 16 0.0466969 2.6755345 + 91 TORSION 15 1 3 17 -0.0025437 -0.1457419 + 92 TORSION 16 2 4 18 0.0054364 0.3114810 + 93 TORSION 17 3 4 18 0.0018627 0.1067228 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623730 * 1.3811715 * 2.3924076 * 5.8236319 + 2 CARB 2.7623730 * 0.0000000 2.4016452 * 1.3839667 * 4.5748139 + 3 CARB 1.3811715 * 2.4016452 * 0.0000000 1.3880349 * 6.4321720 + 4 CARB 2.3924076 * 1.3839667 * 1.3880349 * 0.0000000 5.9002947 + 5 CARB 5.8236319 4.5748139 6.4321720 5.9002947 0.0000000 + 6 CARB 1.3962094 * 2.4148286 * 2.4210299 * 2.7907724 * 4.4704361 + 7 CARB 2.3931096 * 1.3826624 * 2.7719057 * 2.3964428 * 3.6818702 + 8 OXYG 2.7730032 * 4.7908538 4.1540958 4.9896664 5.5356151 + 9 OXYG 4.4630770 3.6170961 5.0291708 4.6731623 2.4124693 * + 10 OXYG 3.6445242 4.2686979 4.8165543 5.0642852 3.4002081 + 11 CARB 2.4362703 * 3.8056452 3.7291714 4.2629482 4.4227597 + 12 CARB 4.5054046 3.3663106 5.0793057 4.6116337 1.4874940 * + 13 OXYG 3.6896143 2.3552188 * 4.1586410 3.6348850 2.3515109 * + 14 HYDR 4.3572205 5.2181802 5.6129562 5.9674511 3.8888002 + 15 HYDR 1.0705928 * 3.8328211 2.1364741 * 3.3692549 6.5473149 + 16 HYDR 3.8326649 1.0705462 * 3.3809015 2.1463666 * 4.4460999 + 17 HYDR 2.1301423 * 3.3748121 1.0715699 * 2.1405925 * 7.4992763 + 18 HYDR 3.3669097 2.1292028 * 2.1394291 * 1.0723546 * 6.6772828 + 19 HYDR 5.8657919 4.9527409 6.6208082 6.2314464 1.0811217 * + 20 HYDR 6.5432246 5.3964985 7.1878486 6.6897680 1.0778686 * + 21 HYDR 6.2825055 4.5986289 6.7063241 5.9776855 1.0821067 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962094 * 2.3931096 * 2.7730032 * 4.4630770 3.6445242 + 2 CARB 2.4148286 * 1.3826624 * 4.7908538 3.6170961 4.2686979 + 3 CARB 2.4210299 * 2.7719057 * 4.1540958 5.0291708 4.8165543 + 4 CARB 2.7907724 * 2.3964428 * 4.9896664 4.6731623 5.0642852 + 5 CARB 4.4704361 3.6818702 5.5356151 2.4124693 * 3.4002081 + 6 CARB 0.0000000 1.3934178 * 2.3761713 * 3.3414999 2.3992235 * + 7 CARB 1.3934178 * 0.0000000 3.6580381 2.7845524 * 2.8876450 * + 8 OXYG 2.3761713 * 3.6580381 0.0000000 4.5706860 2.2249506 * + 9 OXYG 3.3414999 2.7845524 * 4.5706860 0.0000000 3.0873330 + 10 OXYG 2.3992235 * 2.8876450 * 2.2249506 * 3.0873330 0.0000000 + 11 CARB 1.4758759 * 2.5548680 * 1.2159175 * 3.5405524 1.3497606 * + 12 CARB 3.2179450 2.4276871 * 4.5774052 1.2050698 * 2.7458745 * + 13 OXYG 2.4420929 * 1.3894997 * 4.2229907 2.2569190 * 2.6696933 * + 14 HYDR 3.2334388 3.8389334 2.3288803 * 3.7371363 0.9547044 * + 15 HYDR 2.1207636 * 3.3554056 2.4039089 * 5.1530619 3.9143450 + 16 HYDR 3.3722277 2.1145940 * 5.7304229 3.7950258 4.9033530 + 17 HYDR 3.3886261 3.8434636 4.7787707 6.0144871 5.7477184 + 18 HYDR 3.8631028 3.3654741 6.0378537 5.4816498 6.1168073 + 19 HYDR 4.4741771 3.8972574 5.2079986 3.0993884 2.9945595 * + 20 HYDR 5.2076236 4.5115511 6.0674488 2.5761975 * 3.9551831 + 21 HYDR 4.9873117 3.9681180 6.3332610 3.0982576 4.2513291 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362703 * 4.5054046 3.6896143 4.3572205 1.0705928 * + 2 CARB 3.8056452 3.3663106 2.3552188 * 5.2181802 3.8328211 + 3 CARB 3.7291714 5.0793057 4.1586410 5.6129562 2.1364741 * + 4 CARB 4.2629482 4.6116337 3.6348850 5.9674511 3.3692549 + 5 CARB 4.4227597 1.4874940 * 2.3515109 * 3.8888002 6.5473149 + 6 CARB 1.4758759 * 3.2179450 2.4420929 * 3.2334388 2.1207636 * + 7 CARB 2.5548680 * 2.4276871 * 1.3894997 * 3.8389334 3.3554056 + 8 OXYG 1.2159175 * 4.5774052 4.2229907 2.3288803 * 2.4039089 * + 9 OXYG 3.5405524 1.2050698 * 2.2569190 * 3.7371363 5.1530619 + 10 OXYG 1.3497606 * 2.7458745 * 2.6696933 * 0.9547044 * 3.9143450 + 11 CARB 0.0000000 3.4187222 3.0084261 1.9260484 * 2.5740378 * + 12 CARB 3.4187222 0.0000000 1.3697770 * 3.4714931 5.2674192 + 13 OXYG 3.0084261 1.3697770 * 0.0000000 3.5677105 4.5545883 + 14 HYDR 1.9260484 * 3.4714931 3.5677105 0.0000000 4.4399943 + 15 HYDR 2.5740378 * 5.2674192 4.5545883 4.4399943 0.0000000 + 16 HYDR 4.6653609 3.4349262 2.5292246 * 5.8558378 4.9029644 + 17 HYDR 4.5663938 6.1322679 5.2300362 6.4861750 2.4644404 * + 18 HYDR 5.3350760 5.4366335 4.4832699 7.0288089 4.2617974 + 19 HYDR 4.1727685 2.1070964 * 2.6033023 * 3.3354911 6.4910308 + 20 HYDR 5.0352772 2.1110171 * 3.2750091 4.2861108 7.2121257 + 21 HYDR 5.1681209 2.1169856 * 2.6064963 * 4.8157715 7.1063702 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326649 2.1301423 * 3.3669097 5.8657919 6.5432246 + 2 CARB 1.0705462 * 3.3748121 2.1292028 * 4.9527409 5.3964985 + 3 CARB 3.3809015 1.0715699 * 2.1394291 * 6.6208082 7.1878486 + 4 CARB 2.1463666 * 2.1405925 * 1.0723546 * 6.2314464 6.6897680 + 5 CARB 4.4460999 7.4992763 6.6772828 1.0811217 * 1.0778686 * + 6 CARB 3.3722277 3.3886261 3.8631028 4.4741771 5.2076236 + 7 CARB 2.1145940 * 3.8434636 3.3654741 3.8972574 4.5115511 + 8 OXYG 5.7304229 4.7787707 6.0378537 5.2079986 6.0674488 + 9 OXYG 3.7950258 6.0144871 5.4816498 3.0993884 2.5761975 * + 10 OXYG 4.9033530 5.7477184 6.1168073 2.9945595 * 3.9551831 + 11 CARB 4.6653609 4.5663938 5.3350760 4.1727685 5.0352772 + 12 CARB 3.4349262 6.1322679 5.4366335 2.1070964 * 2.1110171 * + 13 OXYG 2.5292246 * 5.2300362 4.4832699 2.6033023 * 3.2750091 + 14 HYDR 5.8558378 6.4861750 7.0288089 3.3354911 4.2861108 + 15 HYDR 4.9029644 2.4644404 * 4.2617974 6.4910308 7.2121257 + 16 HYDR 0.0000000 4.2732653 2.4728153 * 4.9535105 5.2594271 + 17 HYDR 4.2732653 0.0000000 2.4715125 * 7.6824137 8.2386203 + 18 HYDR 2.4728153 * 2.4715125 * 0.0000000 7.0806222 7.4565112 + 19 HYDR 4.9535105 7.6824137 7.0806222 0.0000000 1.7712628 * + 20 HYDR 5.2594271 8.2386203 7.4565112 1.7712628 * 0.0000000 + 21 HYDR 4.2342133 7.7717070 6.6307606 1.7478595 * 1.7681334 * + + 21 HYDR + + 1 CARB 6.2825055 + 2 CARB 4.5986289 + 3 CARB 6.7063241 + 4 CARB 5.9776855 + 5 CARB 1.0821067 * + 6 CARB 4.9873117 + 7 CARB 3.9681180 + 8 OXYG 6.3332610 + 9 OXYG 3.0982576 + 10 OXYG 4.2513291 + 11 CARB 5.1681209 + 12 CARB 2.1169856 * + 13 OXYG 2.6064963 * + 14 HYDR 4.8157715 + 15 HYDR 7.1063702 + 16 HYDR 4.2342133 + 17 HYDR 7.7717070 + 18 HYDR 6.6307606 + 19 HYDR 1.7478595 * + 20 HYDR 1.7681334 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 293.4 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 293.5 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756928416 -644.6756928416 0.000361375 0.000152053 0.000000000 0.000000000 26074322 590524 + 2 1 0 -644.6756951225 -0.0000022809 0.000174096 0.000056144 0.000000000 0.000000000 21457516 799845 + 3 2 0 -644.6756954116 -0.0000002891 0.000037297 0.000011361 0.000000000 0.000000000 20333988 827371 + 4 3 0 -644.6756954201 -0.0000000086 0.000026301 0.000004942 0.000000000 0.000000000 18476889 871818 + 5 4 0 -644.6756954229 -0.0000000028 0.000012825 0.000002119 0.000000000 0.000000000 18275833 878020 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756954229 AFTER 5 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 6.67 TOTAL CPU TIME = 300.1 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 300.3 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 303.5 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 21 ENERGY= -644.6756954 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002080 0.0001211 -0.0000010 + 2 CARBON 6.0 0.0001847 0.0001128 0.0000062 + 3 CARBON 6.0 -0.0000468 -0.0001327 0.0000184 + 4 CARBON 6.0 -0.0000960 0.0000252 -0.0000135 + 5 CARBON 6.0 0.0000214 0.0000438 0.0000050 + 6 CARBON 6.0 -0.0000771 0.0001008 0.0000364 + 7 CARBON 6.0 0.0000148 -0.0001569 -0.0000500 + 8 OXYGEN 8.0 0.0000351 -0.0000320 -0.0000653 + 9 OXYGEN 8.0 -0.0000381 0.0000972 -0.0000370 + 10 OXYGEN 8.0 -0.0000261 0.0000164 0.0000571 + 11 CARBON 6.0 -0.0000228 -0.0000223 0.0000165 + 12 CARBON 6.0 0.0000556 -0.0001070 -0.0000157 + 13 OXYGEN 8.0 -0.0000473 -0.0000450 0.0000647 + 14 HYDROGEN 1.0 0.0000070 0.0000185 -0.0000237 + 15 HYDROGEN 1.0 -0.0000789 -0.0000408 0.0000117 + 16 HYDROGEN 1.0 -0.0000534 -0.0000355 -0.0000121 + 17 HYDROGEN 1.0 -0.0000018 0.0000346 0.0000145 + 18 HYDROGEN 1.0 0.0000025 -0.0000057 -0.0000117 + 19 HYDROGEN 1.0 -0.0000108 0.0000194 -0.0000472 + 20 HYDROGEN 1.0 0.0000072 -0.0000480 0.0000097 + 21 HYDROGEN 1.0 -0.0000371 0.0000362 0.0000372 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7182514 0.0000105 + 2 SYM.CRD. 0.8748878 -0.0000018 + 3 SYM.CRD. 0.2246409 -0.0000346 + 4 SYM.CRD. -0.7660585 -0.0000465 + 5 SYM.CRD. 1.6765972 0.0000907 + 6 SYM.CRD. -1.9564412 0.0000117 + 7 SYM.CRD. 2.2271286 -0.0000330 + 8 SYM.CRD. -0.1640913 0.0000049 + 9 SYM.CRD. 1.4386289 0.0000117 + 10 SYM.CRD. 0.8868517 -0.0000603 + 11 SYM.CRD. 0.2126016 0.0000245 + 12 SYM.CRD. 1.1559032 0.0000139 + 13 SYM.CRD. -2.0457460 -0.0000505 + 14 SYM.CRD. 0.4183045 -0.0000305 + 15 SYM.CRD. 1.4950816 -0.0000316 + 16 SYM.CRD. 1.8904230 0.0000135 + 17 SYM.CRD. 2.2186636 -0.0001050 + 18 SYM.CRD. -1.4311086 0.0000546 + 19 SYM.CRD. -0.0129454 -0.0000044 + 20 SYM.CRD. -1.5950629 0.0000363 + 21 SYM.CRD. -1.0541954 0.0000328 + 22 SYM.CRD. 0.4331171 -0.0000413 + 23 SYM.CRD. -2.0752776 0.0000250 + 24 SYM.CRD. 0.7342626 0.0000186 + 25 SYM.CRD. -0.1920403 0.0000061 + 26 SYM.CRD. -0.3516623 0.0000007 + 27 SYM.CRD. 1.2749542 0.0000116 + 28 SYM.CRD. 0.1178214 -0.0000303 + 29 SYM.CRD. -0.5354798 -0.0001029 + 30 SYM.CRD. -1.2416771 -0.0000595 + 31 SYM.CRD. 0.3976365 0.0000268 + 32 SYM.CRD. -0.4469293 -0.0000370 + 33 SYM.CRD. 0.3007238 -0.0000266 + 34 SYM.CRD. -0.0178002 -0.0000506 + 35 SYM.CRD. -0.7123906 -0.0000215 + 36 SYM.CRD. 0.4887397 -0.0000726 + 37 SYM.CRD. -0.0599044 -0.0000513 + 38 SYM.CRD. 0.3051399 0.0000125 + 39 SYM.CRD. -0.8737538 -0.0000075 + 40 SYM.CRD. -0.2236226 0.0000647 + 41 SYM.CRD. -0.0735376 0.0000664 + 42 SYM.CRD. 0.3691129 0.0000226 + 43 SYM.CRD. 0.3535217 0.0001412 + 44 SYM.CRD. 0.0147766 0.0000801 + 45 SYM.CRD. 0.3256228 -0.0000731 + 46 SYM.CRD. 0.2042292 0.0000093 + 47 SYM.CRD. 0.0970931 -0.0000045 + 48 SYM.CRD. 1.9905824 -0.0000084 + 49 SYM.CRD. 0.3214955 0.0000323 + 50 SYM.CRD. -0.5062977 -0.0000185 + 51 SYM.CRD. -0.9942599 -0.0000111 + 52 SYM.CRD. 0.3551879 -0.0000108 + 53 SYM.CRD. 0.7674251 0.0000121 + 54 SYM.CRD. -0.2421892 -0.0000506 + 55 SYM.CRD. -0.1931692 0.0000286 + 56 SYM.CRD. -0.0859069 0.0000222 + 57 SYM.CRD. 0.3485180 -0.0000243 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002080 RMS GRADIENT = 0.0000635 + + NSERCH: 21 E= -644.6756954229 GRAD. MAX= 0.0002080 R.M.S.= 0.0000635 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005478 + PREDICTED ENERGY CHANGE WAS -0.0000003611 RATIO= 1.517 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008861 + RADIUS OF STEP TAKEN= 0.00886 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000693 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0836648687 -0.1997162610 0.3018433402 + CARBON 6.0 0.7851537603 2.0601900477 -0.6133613980 + CARBON 6.0 2.8144381824 0.9336554031 0.0037702444 + CARBON 6.0 2.1603403202 2.0673388270 -0.4586280846 + CARBON 6.0 -3.6166439635 0.9182470969 -0.1167515774 + CARBON 6.0 0.6961288029 -0.2295988083 0.1485379039 + CARBON 6.0 0.0602572104 0.9228135420 -0.3086071196 + OXYGEN 8.0 0.6310646502 -2.4919038049 0.8723590085 + OXYGEN 8.0 -1.9469105965 1.2076656241 1.6003425761 + OXYGEN 8.0 -1.3065730470 -1.5368760918 0.3397287577 + CARBON 6.0 0.0347102969 -1.5046923310 0.4873911904 + CARBON 6.0 -2.2446357143 1.0418843745 0.4444432520 + OXYGEN 8.0 -1.3066111404 0.9797223513 -0.5518325592 + HYDROGEN 1.0 -1.6778259672 -2.3799390666 0.5903567395 + HYDROGEN 1.0 2.5688011975 -1.0858401710 0.6562276663 + HYDROGEN 1.0 0.2589303370 2.9210619851 -0.9712036576 + HYDROGEN 1.0 3.8786953767 0.9340953511 0.1287480854 + HYDROGEN 1.0 2.7164120313 2.9529816748 -0.6960404734 + HYDROGEN 1.0 -3.7068516508 -0.0285753642 -0.6308240562 + HYDROGEN 1.0 -4.3419251448 0.9820258078 0.6780204907 + HYDROGEN 1.0 -3.7918502391 1.7045287545 -0.8392492834 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231201 1.0705891 + 2 STRETCH 1 6 2.6386232 1.3962993 + 3 STRETCH 1 3 2.6098809 1.3810896 + 4 STRETCH 2 7 2.6130035 1.3827420 + 5 STRETCH 2 4 2.6151593 1.3838828 + 6 STRETCH 2 16 2.0230332 1.0705432 + 7 STRETCH 3 4 2.6231781 1.3881262 + 8 STRETCH 3 17 2.0249744 1.0715704 + 9 STRETCH 4 18 2.0264557 1.0723543 + 10 STRETCH 5 20 2.0368434 1.0778512 + 11 STRETCH 5 12 2.8109523 1.4874920 + 12 STRETCH 5 21 2.0448713 1.0820994 + 13 STRETCH 5 19 2.0430732 1.0811479 + 14 STRETCH 6 11 2.7889689 1.4758589 + 15 STRETCH 6 7 2.6330119 1.3933300 + 16 STRETCH 7 13 2.6257852 1.3895058 + 17 STRETCH 8 11 2.2977275 1.2159051 + 18 STRETCH 9 12 2.2772781 1.2050838 + 19 STRETCH 10 14 1.8040682 0.9546718 + 20 STRETCH 10 11 2.5506968 1.3497707 + 21 STRETCH 12 13 2.5885244 1.3697882 + 22 BEND 1 3 17 2.0951829 120.0451393 + 23 BEND 1 3 4 2.0860746 119.5232689 + 24 BEND 1 6 11 2.0248669 116.0163255 + 25 BEND 1 6 7 2.0621572 118.1529039 + 26 BEND 2 7 13 2.0302257 116.3233644 + 27 BEND 2 4 3 2.0958676 120.0843653 + 28 BEND 2 7 6 2.1099251 120.8898024 + 29 BEND 2 4 18 2.0884076 119.6569438 + 30 BEND 3 1 6 2.1172652 121.3103603 + 31 BEND 3 1 15 2.1070350 120.7242114 + 32 BEND 3 4 18 2.0989086 120.2586033 + 33 BEND 4 3 17 2.1019273 120.4315621 + 34 BEND 4 2 16 2.1196146 121.4449706 + 35 BEND 4 2 7 2.0950389 120.0368893 + 36 BEND 5 12 13 1.9320610 110.6989409 + 37 BEND 5 12 9 2.2157845 126.9550991 + 38 BEND 6 11 8 2.1583856 123.6663882 + 39 BEND 6 7 13 2.1415175 122.6999139 + 40 BEND 6 1 15 2.0588809 117.9651882 + 41 BEND 6 11 10 2.0273118 116.1564119 + 42 BEND 7 13 12 2.1509875 123.2425078 + 43 BEND 7 6 11 2.1961512 125.8301923 + 44 BEND 7 2 16 2.0685234 118.5176614 + 45 BEND 8 11 10 2.0974631 120.1757829 + 46 BEND 9 12 13 2.1349433 122.3232385 + 47 BEND 11 10 14 1.9592645 112.2575842 + 48 BEND 12 5 19 1.9061893 109.2166044 + 49 BEND 12 5 21 1.9186144 109.9285074 + 50 BEND 12 5 20 1.9151040 109.7273784 + 51 BEND 19 5 21 1.8811168 107.7800529 + 52 BEND 19 5 20 1.9244045 110.2602567 + 53 BEND 20 5 21 1.9181170 109.9000086 + 54 TORSION 1 6 7 13 3.0902997 177.0611292 + 55 TORSION 1 3 4 18 -3.1388335 -179.8419140 + 56 TORSION 1 6 7 2 0.0100710 0.5770233 + 57 TORSION 1 3 4 2 0.0046451 0.2661468 + 58 TORSION 1 6 11 10 -3.1411680 -179.9756691 + 59 TORSION 1 6 11 8 -0.0071410 -0.4091518 + 60 TORSION 2 7 6 11 -3.1264837 -179.1343231 + 61 TORSION 2 4 3 17 -3.1380408 -179.7964963 + 62 TORSION 2 7 13 12 -1.8951270 -108.5827769 + 63 TORSION 3 1 6 7 -0.0064015 -0.3667765 + 64 TORSION 3 4 2 16 -3.1381512 -179.8028166 + 65 TORSION 3 4 2 7 -0.0010169 -0.0582618 + 66 TORSION 3 1 6 11 3.1306461 179.3728081 + 67 TORSION 4 2 7 13 -3.0904814 -177.0715381 + 68 TORSION 4 3 1 15 3.1375610 179.7690007 + 69 TORSION 4 2 7 6 -0.0064970 -0.3722483 + 70 TORSION 4 3 1 6 -0.0008568 -0.0490911 + 71 TORSION 5 12 13 7 -3.0160366 -172.8061679 + 72 TORSION 6 11 10 14 -3.1214980 -178.8486617 + 73 TORSION 6 7 13 12 1.3052147 74.7832942 + 74 TORSION 6 7 2 16 3.1307669 179.3797281 + 75 TORSION 6 1 3 17 -3.1413604 -179.9866937 + 76 TORSION 7 6 11 10 -0.0045181 -0.2588695 + 77 TORSION 7 6 11 8 3.1295088 179.3076479 + 78 TORSION 7 2 4 18 -3.1407349 -179.9508531 + 79 TORSION 7 6 1 15 3.1382813 179.8102720 + 80 TORSION 7 13 12 9 0.1538705 8.8161278 + 81 TORSION 8 11 10 14 0.0273785 1.5686706 + 82 TORSION 9 12 5 19 -2.1284085 -121.9488266 + 83 TORSION 9 12 5 21 2.0942884 119.9938855 + 84 TORSION 9 12 5 20 -0.0171013 -0.9798296 + 85 TORSION 11 6 1 15 -0.0078565 -0.4501434 + 86 TORSION 11 6 7 13 -0.0462550 -2.6502173 + 87 TORSION 13 12 5 19 1.0431267 59.7667568 + 88 TORSION 13 12 5 21 -1.0173617 -58.2905310 + 89 TORSION 13 12 5 20 -3.1287513 -179.2642462 + 90 TORSION 13 7 2 16 0.0467825 2.6804383 + 91 TORSION 15 1 3 17 -0.0029427 -0.1686020 + 92 TORSION 16 2 4 18 0.0053161 0.3045922 + 93 TORSION 17 3 4 18 0.0016658 0.0954428 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624097 * 1.3810896 * 2.3924328 * 5.8239664 + 2 CARB 2.7624097 * 0.0000000 2.4016509 * 1.3838828 * 4.5745468 + 3 CARB 1.3810896 * 2.4016509 * 0.0000000 1.3881262 * 6.4322298 + 4 CARB 2.3924328 * 1.3838828 * 1.3881262 * 0.0000000 5.9000711 + 5 CARB 5.8239664 4.5745468 6.4322298 5.9000711 0.0000000 + 6 CARB 1.3962993 * 2.4148600 * 2.4210231 * 2.7907863 * 4.4707871 + 7 CARB 2.3930945 * 1.3827420 * 2.7718604 * 2.3964126 * 3.6819060 + 8 OXYG 2.7730235 * 4.7908942 4.1540369 4.9896798 5.5362891 + 9 OXYG 4.4623270 3.6182121 5.0293704 4.6741746 2.4125059 * + 10 OXYG 3.6446049 4.2687922 4.8165473 5.0643091 3.4018277 + 11 CARB 2.4363098 * 3.8056810 3.7291173 4.2629405 4.4235746 + 12 CARB 4.5051185 3.3668266 5.0793833 4.6120395 1.4874920 * + 13 OXYG 3.6896896 2.3551383 * 4.1585892 3.6347420 2.3514520 * + 14 HYDR 4.3572267 5.2182328 5.6128807 5.9674258 3.8906361 + 15 HYDR 1.0705891 * 3.8328528 2.1364458 * 3.3693147 6.5477931 + 16 HYDR 3.8326964 1.0705432 * 3.3809731 2.1463776 * 4.4453832 + 17 HYDR 2.1301702 * 3.3747319 1.0715704 * 2.1405597 * 7.4993755 + 18 HYDR 3.3668450 2.1292419 * 2.1393978 * 1.0723543 * 6.6770741 + 19 HYDR 5.8676434 4.9539235 6.6223726 6.2326920 1.0811479 * + 20 HYDR 6.5441753 5.3960211 7.1882188 6.6894940 1.0778512 * + 21 HYDR 6.2809171 4.5963557 6.7043250 5.9753725 1.0820994 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962993 * 2.3930945 * 2.7730235 * 4.4623270 3.6446049 + 2 CARB 2.4148600 * 1.3827420 * 4.7908942 3.6182121 4.2687922 + 3 CARB 2.4210231 * 2.7718604 * 4.1540369 5.0293704 4.8165473 + 4 CARB 2.7907863 * 2.3964126 * 4.9896798 4.6741746 5.0643091 + 5 CARB 4.4707871 3.6819060 5.5362891 2.4125059 * 3.4018277 + 6 CARB 0.0000000 1.3933300 * 2.3761680 * 3.3405274 2.3992379 * + 7 CARB 1.3933300 * 0.0000000 3.6579771 2.7845919 * 2.8876699 * + 8 OXYG 2.3761680 * 3.6579771 0.0000000 4.5675738 2.2249074 * + 9 OXYG 3.3405274 2.7845919 * 4.5675738 0.0000000 3.0873433 + 10 OXYG 2.3992379 * 2.8876699 * 2.2249074 * 3.0873433 0.0000000 + 11 CARB 1.4758589 * 2.5548093 * 1.2159051 * 3.5386958 1.3497707 * + 12 CARB 3.2175030 2.4277138 * 4.5760707 1.2050838 * 2.7460758 * + 13 OXYG 2.4421187 * 1.3895058 * 4.2231620 2.2569447 * 2.6698594 * + 14 HYDR 3.2333927 3.8389118 2.3287416 * 3.7367613 0.9546718 * + 15 HYDR 2.1208018 * 3.3553523 2.4038616 * 5.1520069 3.9143493 + 16 HYDR 3.3721843 2.1145926 * 5.7303932 3.7966184 4.9033210 + 17 HYDR 3.3887027 3.8434199 4.7788631 6.0148247 5.7478014 + 18 HYDR 3.8631173 3.3655379 6.0378248 5.4832546 6.1168660 + 19 HYDR 4.4759415 3.8987272 5.2100925 3.0989980 2.9963780 * + 20 HYDR 5.2086825 4.5117790 6.0693148 2.5763707 * 3.9588724 + 21 HYDR 4.9858328 3.9662818 6.3326002 3.0987552 4.2512701 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4363098 * 4.5051185 3.6896896 4.3572267 1.0705891 * + 2 CARB 3.8056810 3.3668266 2.3551383 * 5.2182328 3.8328528 + 3 CARB 3.7291173 5.0793833 4.1585892 5.6128807 2.1364458 * + 4 CARB 4.2629405 4.6120395 3.6347420 5.9674258 3.3693147 + 5 CARB 4.4235746 1.4874920 * 2.3514520 * 3.8906361 6.5477931 + 6 CARB 1.4758589 * 3.2175030 2.4421187 * 3.2333927 2.1208018 * + 7 CARB 2.5548093 * 2.4277138 * 1.3895058 * 3.8389118 3.3553523 + 8 OXYG 1.2159051 * 4.5760707 4.2231620 2.3287416 * 2.4038616 * + 9 OXYG 3.5386958 1.2050838 * 2.2569447 * 3.7367613 5.1520069 + 10 OXYG 1.3497707 * 2.7460758 * 2.6698594 * 0.9546718 * 3.9143493 + 11 CARB 0.0000000 3.4179403 3.0085620 1.9259904 * 2.5740162 * + 12 CARB 3.4179403 0.0000000 1.3697882 * 3.4715184 5.2669953 + 13 OXYG 3.0085620 1.3697882 * 0.0000000 3.5678736 4.5546437 + 14 HYDR 1.9259904 * 3.4715184 3.5678736 0.0000000 4.4399182 + 15 HYDR 2.5740162 * 5.2669953 4.5546437 4.4399182 0.0000000 + 16 HYDR 4.6653054 3.4355797 2.5289507 * 5.8557756 4.9029890 + 17 HYDR 4.5664572 6.1324111 5.2299785 6.4862035 2.4645886 * + 18 HYDR 5.3350625 5.4373698 4.4832202 7.0288114 4.2617485 + 19 HYDR 4.1747590 2.1071685 * 2.6046225 * 3.3372352 6.4929292 + 20 HYDR 5.0373648 2.1111050 * 3.2750076 4.2904449 7.2135070 + 21 HYDR 5.1673630 2.1167987 * 2.6046816 * 4.8161966 7.1049628 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326964 2.1301702 * 3.3668450 5.8676434 6.5441753 + 2 CARB 1.0705432 * 3.3747319 2.1292419 * 4.9539235 5.3960211 + 3 CARB 3.3809731 1.0715704 * 2.1393978 * 6.6223726 7.1882188 + 4 CARB 2.1463776 * 2.1405597 * 1.0723543 * 6.2326920 6.6894940 + 5 CARB 4.4453832 7.4993755 6.6770741 1.0811479 * 1.0778512 * + 6 CARB 3.3721843 3.3887027 3.8631173 4.4759415 5.2086825 + 7 CARB 2.1145926 * 3.8434199 3.3655379 3.8987272 4.5117790 + 8 OXYG 5.7303932 4.7788631 6.0378248 5.2100925 6.0693148 + 9 OXYG 3.7966184 6.0148247 5.4832546 3.0989980 2.5763707 * + 10 OXYG 4.9033210 5.7478014 6.1168660 2.9963780 * 3.9588724 + 11 CARB 4.6653054 4.5664572 5.3350625 4.1747590 5.0373648 + 12 CARB 3.4355797 6.1324111 5.4373698 2.1071685 * 2.1111050 * + 13 OXYG 2.5289507 * 5.2299785 4.4832202 2.6046225 * 3.2750076 + 14 HYDR 5.8557756 6.4862035 7.0288114 3.3372352 4.2904449 + 15 HYDR 4.9029890 2.4645886 * 4.2617485 6.4929292 7.2135070 + 16 HYDR 0.0000000 4.2732457 2.4730447 * 4.9541544 5.2581054 + 17 HYDR 4.2732457 0.0000000 2.4712508 * 7.6840229 8.2390897 + 18 HYDR 2.4730447 * 2.4712508 * 0.0000000 7.0818255 7.4560602 + 19 HYDR 4.9541544 7.6840229 7.0818255 0.0000000 1.7713574 * + 20 HYDR 5.2581054 8.2390897 7.4560602 1.7713574 * 0.0000000 + 21 HYDR 4.2315704 7.7696754 6.6284705 1.7476601 * 1.7682479 * + + 21 HYDR + + 1 CARB 6.2809171 + 2 CARB 4.5963557 + 3 CARB 6.7043250 + 4 CARB 5.9753725 + 5 CARB 1.0820994 * + 6 CARB 4.9858328 + 7 CARB 3.9662818 + 8 OXYG 6.3326002 + 9 OXYG 3.0987552 + 10 OXYG 4.2512701 + 11 CARB 5.1673630 + 12 CARB 2.1167987 * + 13 OXYG 2.6046816 * + 14 HYDR 4.8161966 + 15 HYDR 7.1049628 + 16 HYDR 4.2315704 + 17 HYDR 7.7696754 + 18 HYDR 6.6284705 + 19 HYDR 1.7476601 * + 20 HYDR 1.7682479 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 303.5 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 303.6 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.91% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756869957 -644.6756869957 0.000751307 0.000307331 0.000000000 0.000000000 26072926 590532 + 2 1 0 -644.6756951926 -0.0000081969 0.000361472 0.000106941 0.000000000 0.000000000 22104318 784492 + 3 2 0 -644.6756962260 -0.0000010334 0.000077183 0.000021737 0.000000000 0.000000000 20987051 812349 + 4 3 0 -644.6756962524 -0.0000000264 0.000051795 0.000009551 0.000000000 0.000000000 19057043 859990 + 5 4 0 -644.6756962604 -0.0000000080 0.000014972 0.000004013 0.000000000 0.000000000 18705211 868442 + 6 5 0 -644.6756962613 -0.0000000008 0.000009401 0.000002253 0.000000000 0.000000000 16955904 904483 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756962613 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.86 TOTAL CPU TIME = 311.4 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 311.7 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 311.6 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 311.9 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.0 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 22 ENERGY= -644.6756963 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002594 0.0001917 0.0001051 + 2 CARBON 6.0 0.0002391 0.0001513 0.0000058 + 3 CARBON 6.0 -0.0000458 -0.0002214 0.0000339 + 4 CARBON 6.0 -0.0001653 0.0000618 -0.0000602 + 5 CARBON 6.0 -0.0000095 0.0000784 0.0000534 + 6 CARBON 6.0 -0.0001409 0.0001062 -0.0000313 + 7 CARBON 6.0 0.0000267 -0.0001946 0.0000072 + 8 OXYGEN 8.0 0.0000124 -0.0000184 -0.0000556 + 9 OXYGEN 8.0 -0.0000341 0.0001704 -0.0000259 + 10 OXYGEN 8.0 -0.0000389 -0.0000258 0.0000761 + 11 CARBON 6.0 -0.0000015 -0.0000217 -0.0000017 + 12 CARBON 6.0 0.0000576 -0.0002854 -0.0000001 + 13 OXYGEN 8.0 -0.0000481 -0.0000053 0.0000289 + 14 HYDROGEN 1.0 0.0000264 0.0000450 -0.0000410 + 15 HYDROGEN 1.0 -0.0000801 -0.0000541 -0.0000274 + 16 HYDROGEN 1.0 -0.0000624 -0.0000416 -0.0000086 + 17 HYDROGEN 1.0 0.0000004 0.0000505 -0.0000021 + 18 HYDROGEN 1.0 0.0000202 -0.0000153 -0.0000051 + 19 HYDROGEN 1.0 -0.0000059 0.0000340 -0.0000748 + 20 HYDROGEN 1.0 0.0000106 -0.0000291 0.0000066 + 21 HYDROGEN 1.0 -0.0000201 0.0000232 0.0000168 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6281787 0.0000640 + 2 SYM.CRD. 0.9973109 -0.0000121 + 3 SYM.CRD. 0.0342264 -0.0000550 + 4 SYM.CRD. -1.1115591 -0.0000234 + 5 SYM.CRD. 1.4107716 0.0000919 + 6 SYM.CRD. -2.8000723 0.0000360 + 7 SYM.CRD. 1.0532764 -0.0000081 + 8 SYM.CRD. 0.0910626 0.0000756 + 9 SYM.CRD. 1.4974064 -0.0000146 + 10 SYM.CRD. 0.8452554 -0.0000453 + 11 SYM.CRD. 0.2771660 0.0000165 + 12 SYM.CRD. -0.3833769 0.0000306 + 13 SYM.CRD. -2.7905864 -0.0000264 + 14 SYM.CRD. 0.2680770 -0.0000253 + 15 SYM.CRD. 1.3966130 -0.0000205 + 16 SYM.CRD. 1.7505652 0.0000293 + 17 SYM.CRD. 1.3363732 -0.0001075 + 18 SYM.CRD. -1.1779455 0.0000426 + 19 SYM.CRD. -0.0416187 0.0000146 + 20 SYM.CRD. -1.6811377 0.0000233 + 21 SYM.CRD. -1.1355299 0.0000345 + 22 SYM.CRD. 0.5272037 -0.0000331 + 23 SYM.CRD. -2.1665123 0.0000170 + 24 SYM.CRD. 0.6350109 0.0000130 + 25 SYM.CRD. -0.2304664 -0.0000145 + 26 SYM.CRD. -0.3612942 0.0000124 + 27 SYM.CRD. 0.7450214 0.0000170 + 28 SYM.CRD. 0.1225568 -0.0000269 + 29 SYM.CRD. -0.4391220 -0.0000928 + 30 SYM.CRD. -2.3360652 -0.0000447 + 31 SYM.CRD. 0.1542119 0.0000507 + 32 SYM.CRD. -0.4978641 -0.0000317 + 33 SYM.CRD. 0.3699268 -0.0000455 + 34 SYM.CRD. -0.0076373 -0.0000470 + 35 SYM.CRD. -0.6909210 -0.0000476 + 36 SYM.CRD. 0.5001268 -0.0001311 + 37 SYM.CRD. -0.0205111 -0.0000459 + 38 SYM.CRD. 0.2774413 0.0000172 + 39 SYM.CRD. -0.7493656 -0.0000281 + 40 SYM.CRD. -0.2284457 0.0000598 + 41 SYM.CRD. -0.1154713 0.0000943 + 42 SYM.CRD. 0.5870797 0.0000279 + 43 SYM.CRD. 0.3201713 0.0001753 + 44 SYM.CRD. -0.0479221 0.0001140 + 45 SYM.CRD. 0.2025605 -0.0001248 + 46 SYM.CRD. 0.1670043 0.0000411 + 47 SYM.CRD. 0.0376895 -0.0000036 + 48 SYM.CRD. 1.4839087 -0.0000266 + 49 SYM.CRD. 0.0072803 0.0000767 + 50 SYM.CRD. -0.2738559 -0.0000099 + 51 SYM.CRD. -0.4067272 0.0000291 + 52 SYM.CRD. 0.4193571 -0.0000096 + 53 SYM.CRD. 0.5507517 0.0000322 + 54 SYM.CRD. -0.1774324 -0.0001222 + 55 SYM.CRD. 0.1330766 0.0000460 + 56 SYM.CRD. 0.4052374 0.0000150 + 57 SYM.CRD. 0.4248629 -0.0000013 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002854 RMS GRADIENT = 0.0000913 + + NSERCH: 22 E= -644.6756962613 GRAD. MAX= 0.0002854 R.M.S.= 0.0000913 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000008384 + PREDICTED ENERGY CHANGE WAS -0.0000005704 RATIO= 1.470 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.012321 + RADIUS OF STEP TAKEN= 0.01232 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0834785331 -0.1994593155 0.3021127048 + CARBON 6.0 0.7853015820 2.0603212349 -0.6139204410 + CARBON 6.0 2.8144942897 0.9335201754 0.0030513587 + CARBON 6.0 2.1605762539 2.0671228776 -0.4598039679 + CARBON 6.0 -3.6165829528 0.9197321554 -0.1165469040 + CARBON 6.0 0.6959728351 -0.2292592605 0.1486881866 + CARBON 6.0 0.0602486308 0.9232285222 -0.3085650516 + OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434916 + OXYGEN 8.0 -1.9466160834 1.2045388961 1.6012680968 + OXYGEN 8.0 -1.3063409074 -1.5376929493 0.3360791517 + CARBON 6.0 0.0345005595 -1.5042402895 0.4876834575 + CARBON 6.0 -2.2445522345 1.0409438540 0.4450925429 + OXYGEN 8.0 -1.3066420341 0.9805577395 -0.5514610865 + HYDROGEN 1.0 -1.6775453895 -2.3808877585 0.5864519441 + HYDROGEN 1.0 2.5688057087 -1.0855565778 0.6563005176 + HYDROGEN 1.0 0.2592843936 2.9212830122 -0.9718381304 + HYDROGEN 1.0 3.8788178001 0.9336472320 0.1274454401 + HYDROGEN 1.0 2.7169188707 2.9524053019 -0.6979175935 + HYDROGEN 1.0 -3.7086152559 -0.0275896299 -0.6294330699 + HYDROGEN 1.0 -4.3422582357 0.9863851543 0.6776091211 + HYDROGEN 1.0 -3.7892073413 1.7052384660 -0.8404747474 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231190 1.0705885 + 2 STRETCH 1 6 2.6385875 1.3962805 + 3 STRETCH 1 3 2.6099191 1.3811098 + 4 STRETCH 2 7 2.6129680 1.3827232 + 5 STRETCH 2 4 2.6151914 1.3838998 + 6 STRETCH 2 16 2.0230259 1.0705393 + 7 STRETCH 3 4 2.6231813 1.3881279 + 8 STRETCH 3 17 2.0249703 1.0715682 + 9 STRETCH 4 18 2.0264526 1.0723526 + 10 STRETCH 5 20 2.0368152 1.0778363 + 11 STRETCH 5 12 2.8109313 1.4874809 + 12 STRETCH 5 21 2.0448292 1.0820771 + 13 STRETCH 5 19 2.0431257 1.0811756 + 14 STRETCH 6 11 2.7888924 1.4758184 + 15 STRETCH 6 7 2.6330698 1.3933606 + 16 STRETCH 7 13 2.6257504 1.3894874 + 17 STRETCH 8 11 2.2976850 1.2158826 + 18 STRETCH 9 12 2.2773129 1.2051022 + 19 STRETCH 10 14 1.8041261 0.9547025 + 20 STRETCH 10 11 2.5507513 1.3497995 + 21 STRETCH 12 13 2.5886081 1.3698325 + 22 BEND 1 3 17 2.0951779 120.0448512 + 23 BEND 1 3 4 2.0860839 119.5238022 + 24 BEND 1 6 11 2.0248241 116.0138723 + 25 BEND 1 6 7 2.0621178 118.1506454 + 26 BEND 2 7 13 2.0300778 116.3148903 + 27 BEND 2 4 3 2.0958535 120.0835606 + 28 BEND 2 7 6 2.1099648 120.8920780 + 29 BEND 2 4 18 2.0885179 119.6632593 + 30 BEND 3 1 6 2.1172778 121.3110794 + 31 BEND 3 1 15 2.1067565 120.7082553 + 32 BEND 3 4 18 2.0988122 120.2530814 + 33 BEND 4 3 17 2.1019228 120.4313047 + 34 BEND 4 2 16 2.1194921 121.4379530 + 35 BEND 4 2 7 2.0950262 120.0361567 + 36 BEND 5 12 13 1.9318581 110.6873161 + 37 BEND 5 12 9 2.2159868 126.9666918 + 38 BEND 6 11 8 2.1583912 123.6667037 + 39 BEND 6 7 13 2.1416207 122.7058248 + 40 BEND 6 1 15 2.0591430 117.9802028 + 41 BEND 6 11 10 2.0273354 116.1577620 + 42 BEND 7 13 12 2.1510062 123.2435751 + 43 BEND 7 6 11 2.1962339 125.8349341 + 44 BEND 7 2 16 2.0686583 118.5253875 + 45 BEND 8 11 10 2.0974325 120.1740277 + 46 BEND 9 12 13 2.1349175 122.3217631 + 47 BEND 11 10 14 1.9591553 112.2513312 + 48 BEND 12 5 19 1.9060722 109.2098900 + 49 BEND 12 5 21 1.9183517 109.9134574 + 50 BEND 12 5 20 1.9153475 109.7413298 + 51 BEND 19 5 21 1.8808456 107.7645124 + 52 BEND 19 5 20 1.9245248 110.2671490 + 53 BEND 20 5 21 1.9183911 109.9157121 + 54 TORSION 1 6 7 13 3.0907568 177.0873211 + 55 TORSION 1 3 4 18 -3.1388708 -179.8440471 + 56 TORSION 1 6 7 2 0.0106345 0.6093142 + 57 TORSION 1 3 4 2 0.0047228 0.2705951 + 58 TORSION 1 6 11 10 -3.1378023 -179.7828312 + 59 TORSION 1 6 11 8 -0.0040112 -0.2298230 + 60 TORSION 2 7 6 11 -3.1260535 -179.1096715 + 61 TORSION 2 4 3 17 -3.1381689 -179.8038337 + 62 TORSION 2 7 13 12 -1.8972559 -108.7047547 + 63 TORSION 3 1 6 7 -0.0073146 -0.4190982 + 64 TORSION 3 4 2 16 -3.1384605 -179.8205395 + 65 TORSION 3 4 2 7 -0.0014365 -0.0823026 + 66 TORSION 3 1 6 11 3.1298535 179.3273988 + 67 TORSION 4 2 7 13 -3.0902990 -177.0610910 + 68 TORSION 4 3 1 15 3.1369312 179.7329173 + 69 TORSION 4 2 7 6 -0.0064065 -0.3670647 + 70 TORSION 4 3 1 6 -0.0002557 -0.0146504 + 71 TORSION 5 12 13 7 -3.0170945 -172.8667808 + 72 TORSION 6 11 10 14 -3.1222092 -178.8894125 + 73 TORSION 6 7 13 12 1.3031820 74.6668278 + 74 TORSION 6 7 2 16 3.1307496 179.3787397 + 75 TORSION 6 1 3 17 -3.1405544 -179.9405136 + 76 TORSION 7 6 11 10 -0.0010217 -0.0585367 + 77 TORSION 7 6 11 8 3.1327695 179.4944716 + 78 TORSION 7 2 4 18 -3.1410401 -179.9683386 + 79 TORSION 7 6 1 15 3.1385674 179.8266650 + 80 TORSION 7 13 12 9 0.1537331 8.8082553 + 81 TORSION 8 11 10 14 0.0268941 1.5409163 + 82 TORSION 9 12 5 19 -2.1252806 -121.7696084 + 83 TORSION 9 12 5 21 2.0979703 120.2048410 + 84 TORSION 9 12 5 20 -0.0137474 -0.7876661 + 85 TORSION 11 6 1 15 -0.0074497 -0.4268380 + 86 TORSION 11 6 7 13 -0.0459312 -2.6316646 + 87 TORSION 13 12 5 19 1.0472333 60.0020488 + 88 TORSION 13 12 5 21 -1.0127011 -58.0235018 + 89 TORSION 13 12 5 20 -3.1244188 -179.0160088 + 90 TORSION 13 7 2 16 0.0468571 2.6847134 + 91 TORSION 15 1 3 17 -0.0033675 -0.1929460 + 92 TORSION 16 2 4 18 0.0051212 0.2934245 + 93 TORSION 17 3 4 18 0.0014229 0.0815241 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624243 * 1.3811098 * 2.3924581 * 5.8239648 + 2 CARB 2.7624243 * 0.0000000 2.4016573 * 1.3838998 * 4.5743755 + 3 CARB 1.3811098 * 2.4016573 * 0.0000000 1.3881279 * 6.4322040 + 4 CARB 2.3924581 * 1.3838998 * 1.3881279 * 0.0000000 5.8999915 + 5 CARB 5.8239648 4.5743755 6.4322040 5.8999915 0.0000000 + 6 CARB 1.3962805 * 2.4148976 * 2.4210327 * 2.7908237 * 4.4708689 + 7 CARB 2.3930764 * 1.3827232 * 2.7718369 * 2.3964022 * 3.6818438 + 8 OXYG 2.7729093 * 4.7908956 4.1539477 4.9896426 5.5363521 + 9 OXYG 4.4610176 3.6197787 5.0295049 4.6755853 2.4126319 * + 10 OXYG 3.6445711 4.2688609 4.8165428 5.0643501 3.4030908 + 11 CARB 2.4362267 * 3.8056973 3.7290628 4.2629292 4.4239290 + 12 CARB 4.5045414 3.3675886 5.0794578 4.6127040 1.4874809 * + 13 OXYG 3.6897081 2.3549986 * 4.1585408 3.6346427 2.3513139 * + 14 HYDR 4.3571527 5.2183183 5.6128492 5.9674641 3.8920645 + 15 HYDR 1.0705885 * 3.8328704 2.1362978 * 3.3692326 6.5480920 + 16 HYDR 3.8327102 1.0705393 * 3.3809330 2.1463176 * 4.4452308 + 17 HYDR 2.1301836 * 3.3747385 1.0715682 * 2.1405567 * 7.4993839 + 18 HYDR 3.3668320 2.1293226 * 2.1393400 * 1.0723526 * 6.6770500 + 19 HYDR 5.8690431 4.9552902 6.6238000 6.2341001 1.0811756 * + 20 HYDR 6.5450224 5.3956702 7.1886667 6.6894364 1.0778363 * + 21 HYDR 6.2786797 4.5938592 6.7019371 5.9729218 1.0820771 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962805 * 2.3930764 * 2.7729093 * 4.4610176 3.6445711 + 2 CARB 2.4148976 * 1.3827232 * 4.7908956 3.6197787 4.2688609 + 3 CARB 2.4210327 * 2.7718369 * 4.1539477 5.0295049 4.8165428 + 4 CARB 2.7908237 * 2.3964022 * 4.9896426 4.6755853 5.0643501 + 5 CARB 4.4708689 3.6818438 5.5363521 2.4126319 * 3.4030908 + 6 CARB 0.0000000 1.3933606 * 2.3761155 * 3.3390181 2.3992446 * + 7 CARB 1.3933606 * 0.0000000 3.6580016 2.7846192 * 2.8877790 * + 8 OXYG 2.3761155 * 3.6580016 0.0000000 4.5629166 2.2248941 * + 9 OXYG 3.3390181 2.7846192 * 4.5629166 0.0000000 3.0871493 + 10 OXYG 2.3992446 * 2.8877790 * 2.2248941 * 3.0871493 0.0000000 + 11 CARB 1.4758184 * 2.5548541 * 1.2158826 * 3.5358703 1.3497995 * + 12 CARB 3.2168244 2.4277487 * 4.5740225 1.2051022 * 2.7461777 * + 13 OXYG 2.4421983 * 1.3894874 * 4.2234111 2.2569841 * 2.6700776 * + 14 HYDR 3.2333777 3.8390322 2.3286321 * 3.7359785 0.9547025 * + 15 HYDR 2.1209475 * 3.3554496 2.4039824 * 5.1503917 3.9145537 + 16 HYDR 3.3722682 2.1146556 * 5.7304691 3.7992214 4.9034984 + 17 HYDR 3.3887025 3.8433949 4.7787401 6.0150823 5.7477753 + 18 HYDR 3.8631533 3.3655684 6.0377599 5.4854216 6.1169233 + 19 HYDR 4.4773362 3.9001726 5.2114099 3.0981946 2.9972567 * + 20 HYDR 5.2097333 4.5120500 6.0708491 2.5767884 * 3.9628786 + 21 HYDR 4.9837301 3.9639348 6.3310823 3.0996695 4.2503540 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362267 * 4.5045414 3.6897081 4.3571527 1.0705885 * + 2 CARB 3.8056973 3.3675886 2.3549986 * 5.2183183 3.8328704 + 3 CARB 3.7290628 5.0794578 4.1585408 5.6128492 2.1362978 * + 4 CARB 4.2629292 4.6127040 3.6346427 5.9674641 3.3692326 + 5 CARB 4.4239290 1.4874809 * 2.3513139 * 3.8920645 6.5480920 + 6 CARB 1.4758184 * 3.2168244 2.4421983 * 3.2333777 2.1209475 * + 7 CARB 2.5548541 * 2.4277487 * 1.3894874 * 3.8390322 3.3554496 + 8 OXYG 1.2158826 * 4.5740225 4.2234111 2.3286321 * 2.4039824 * + 9 OXYG 3.5358703 1.2051022 * 2.2569841 * 3.7359785 5.1503917 + 10 OXYG 1.3497995 * 2.7461777 * 2.6700776 * 0.9547025 * 3.9145537 + 11 CARB 0.0000000 3.4167028 3.0087715 1.9259718 * 2.5741854 * + 12 CARB 3.4167028 0.0000000 1.3698325 * 3.4713702 5.2664056 + 13 OXYG 3.0087715 1.3698325 * 0.0000000 3.5681552 4.5548449 + 14 HYDR 1.9259718 * 3.4713702 3.5681552 0.0000000 4.4400742 + 15 HYDR 2.5741854 * 5.2664056 4.5548449 4.4400742 0.0000000 + 16 HYDR 4.6654033 3.4369413 2.5288845 * 5.8559877 4.9030080 + 17 HYDR 4.5663817 6.1325421 5.2299243 6.4861391 2.4643464 * + 18 HYDR 5.3350452 5.4384145 4.4831545 7.0288645 4.2615702 + 19 HYDR 4.1760463 2.1070951 * 2.6061305 * 3.3379085 6.4944914 + 20 HYDR 5.0393754 2.1112582 * 3.2749982 4.2950589 7.2149984 + 21 HYDR 5.1658010 2.1165845 * 2.6022724 * 4.8157724 7.1030418 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327102 2.1301836 * 3.3668320 5.8690431 6.5450224 + 2 CARB 1.0705393 * 3.3747385 2.1293226 * 4.9552902 5.3956702 + 3 CARB 3.3809330 1.0715682 * 2.1393400 * 6.6238000 7.1886667 + 4 CARB 2.1463176 * 2.1405567 * 1.0723526 * 6.2341001 6.6894364 + 5 CARB 4.4452308 7.4993839 6.6770500 1.0811756 * 1.0778363 * + 6 CARB 3.3722682 3.3887025 3.8631533 4.4773362 5.2097333 + 7 CARB 2.1146556 * 3.8433949 3.3655684 3.9001726 4.5120500 + 8 OXYG 5.7304691 4.7787401 6.0377599 5.2114099 6.0708491 + 9 OXYG 3.7992214 6.0150823 5.4854216 3.0981946 2.5767884 * + 10 OXYG 4.9034984 5.7477753 6.1169233 2.9972567 * 3.9628786 + 11 CARB 4.6654033 4.5663817 5.3350452 4.1760463 5.0393754 + 12 CARB 3.4369413 6.1325421 5.4384145 2.1070951 * 2.1112582 * + 13 OXYG 2.5288845 * 5.2299243 4.4831545 2.6061305 * 3.2749982 + 14 HYDR 5.8559877 6.4861391 7.0288645 3.3379085 4.2950589 + 15 HYDR 4.9030080 2.4643464 * 4.2615702 6.4944914 7.2149984 + 16 HYDR 0.0000000 4.2731888 2.4730484 * 4.9555342 5.2572522 + 17 HYDR 4.2731888 0.0000000 2.4711571 * 7.6854396 8.2396330 + 18 HYDR 2.4730484 * 2.4711571 * 0.0000000 7.0832583 7.4558226 + 19 HYDR 4.9555342 7.6854396 7.0832583 0.0000000 1.7714422 * + 20 HYDR 5.2572522 8.2396330 7.4558226 1.7714422 * 0.0000000 + 21 HYDR 4.2292205 7.7672925 6.6261170 1.7474916 * 1.7683874 * + + 21 HYDR + + 1 CARB 6.2786797 + 2 CARB 4.5938592 + 3 CARB 6.7019371 + 4 CARB 5.9729218 + 5 CARB 1.0820771 * + 6 CARB 4.9837301 + 7 CARB 3.9639348 + 8 OXYG 6.3310823 + 9 OXYG 3.0996695 + 10 OXYG 4.2503540 + 11 CARB 5.1658010 + 12 CARB 2.1165845 * + 13 OXYG 2.6022724 * + 14 HYDR 4.8157724 + 15 HYDR 7.1030418 + 16 HYDR 4.2292205 + 17 HYDR 7.7672925 + 18 HYDR 6.6261170 + 19 HYDR 1.7474916 * + 20 HYDR 1.7683874 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.1 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756799573 -644.6756799573 0.001059292 0.000440751 0.000000000 0.000000000 26073543 590515 + 2 1 0 -644.6756953364 -0.0000153791 0.000508727 0.000151764 0.000000000 0.000000000 22410765 776608 + 3 2 0 -644.6756972799 -0.0000019435 0.000107510 0.000030830 0.000000000 0.000000000 21349189 803797 + 4 3 0 -644.6756973289 -0.0000000490 0.000075052 0.000013699 0.000000000 0.000000000 19428322 851172 + 5 4 0 -644.6756973435 -0.0000000145 0.000030879 0.000007421 0.000000000 0.000000000 19157786 857610 + 6 5 0 -644.6756973458 -0.0000000024 0.000016165 0.000001913 0.000000000 0.000000000 17667746 890103 + 7 6 0 -644.6756973466 -0.0000000007 0.000007026 0.000001086 0.000000000 0.000000000 16219395 921755 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 8.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756973466 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 8.98 TOTAL CPU TIME = 323.8 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 324.1 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 324.0 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 324.3 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 23 ENERGY= -644.6756973 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001902 0.0002006 0.0002333 + 2 CARBON 6.0 0.0001948 0.0001301 0.0000067 + 3 CARBON 6.0 -0.0000219 -0.0002330 0.0000261 + 4 CARBON 6.0 -0.0001737 0.0000785 -0.0000941 + 5 CARBON 6.0 -0.0000437 0.0001058 0.0000849 + 6 CARBON 6.0 -0.0001512 0.0000614 -0.0000783 + 7 CARBON 6.0 0.0000306 -0.0001405 0.0000408 + 8 OXYGEN 8.0 -0.0000047 0.0000139 -0.0000427 + 9 OXYGEN 8.0 -0.0000118 0.0002385 -0.0000044 + 10 OXYGEN 8.0 -0.0000387 0.0000013 0.0000767 + 11 CARBON 6.0 0.0000387 -0.0000330 -0.0000336 + 12 CARBON 6.0 0.0000287 -0.0004485 0.0000303 + 13 OXYGEN 8.0 -0.0000288 0.0000228 -0.0000203 + 14 HYDROGEN 1.0 0.0000204 0.0000117 -0.0000414 + 15 HYDROGEN 1.0 -0.0000403 -0.0000517 -0.0000721 + 16 HYDROGEN 1.0 -0.0000441 -0.0000314 -0.0000058 + 17 HYDROGEN 1.0 0.0000005 0.0000474 -0.0000153 + 18 HYDROGEN 1.0 0.0000328 -0.0000233 0.0000009 + 19 HYDROGEN 1.0 0.0000094 0.0000467 -0.0000950 + 20 HYDROGEN 1.0 0.0000096 -0.0000092 0.0000018 + 21 HYDROGEN 1.0 0.0000031 0.0000120 0.0000013 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6282602 0.0001074 + 2 SYM.CRD. 0.9970958 -0.0000190 + 3 SYM.CRD. 0.0339793 -0.0000598 + 4 SYM.CRD. -1.1116436 0.0000065 + 5 SYM.CRD. 1.4111170 0.0000615 + 6 SYM.CRD. -2.7988365 0.0000727 + 7 SYM.CRD. 1.0547663 0.0000270 + 8 SYM.CRD. 0.0924754 0.0001354 + 9 SYM.CRD. 1.4973922 -0.0000131 + 10 SYM.CRD. 0.8455042 -0.0000048 + 11 SYM.CRD. 0.2768890 0.0000150 + 12 SYM.CRD. -0.3819148 0.0000259 + 13 SYM.CRD. -2.7896713 0.0000115 + 14 SYM.CRD. 0.2681774 -0.0000106 + 15 SYM.CRD. 1.3969090 0.0000139 + 16 SYM.CRD. 1.7507734 0.0000380 + 17 SYM.CRD. 1.3383442 -0.0001025 + 18 SYM.CRD. -1.1794646 0.0000308 + 19 SYM.CRD. -0.0404301 0.0000356 + 20 SYM.CRD. -1.6821645 0.0000103 + 21 SYM.CRD. -1.1350960 0.0000156 + 22 SYM.CRD. 0.5276140 -0.0000213 + 23 SYM.CRD. -2.1669360 0.0000038 + 24 SYM.CRD. 0.6338592 0.0000042 + 25 SYM.CRD. -0.2305962 -0.0000323 + 26 SYM.CRD. -0.3612652 0.0000240 + 27 SYM.CRD. 0.7441370 0.0000277 + 28 SYM.CRD. 0.1253289 -0.0000338 + 29 SYM.CRD. -0.4372642 -0.0000614 + 30 SYM.CRD. -2.3350236 -0.0000207 + 31 SYM.CRD. 0.1530755 0.0000765 + 32 SYM.CRD. -0.4963031 -0.0000255 + 33 SYM.CRD. 0.3705800 -0.0000503 + 34 SYM.CRD. -0.0068506 -0.0000186 + 35 SYM.CRD. -0.6894704 -0.0000955 + 36 SYM.CRD. 0.5012555 -0.0001298 + 37 SYM.CRD. -0.0200698 -0.0000403 + 38 SYM.CRD. 0.2776195 -0.0000097 + 39 SYM.CRD. -0.7491899 -0.0000538 + 40 SYM.CRD. -0.2285997 0.0000413 + 41 SYM.CRD. -0.1153180 0.0000533 + 42 SYM.CRD. 0.5871436 0.0000207 + 43 SYM.CRD. 0.3200877 0.0001304 + 44 SYM.CRD. -0.0480130 0.0001021 + 45 SYM.CRD. 0.2025417 -0.0001323 + 46 SYM.CRD. 0.1670769 0.0000671 + 47 SYM.CRD. 0.0376945 -0.0000090 + 48 SYM.CRD. 1.4836121 -0.0000249 + 49 SYM.CRD. 0.0077611 0.0000994 + 50 SYM.CRD. -0.2735857 0.0000103 + 51 SYM.CRD. -0.4061331 0.0000728 + 52 SYM.CRD. 0.4189305 0.0000041 + 53 SYM.CRD. 0.5509396 0.0000388 + 54 SYM.CRD. -0.1777010 -0.0001796 + 55 SYM.CRD. 0.1328324 0.0000625 + 56 SYM.CRD. 0.4051968 0.0000070 + 57 SYM.CRD. 0.4252479 0.0000254 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004485 RMS GRADIENT = 0.0001029 + + NSERCH: 23 E= -644.6756973466 GRAD. MAX= 0.0004485 R.M.S.= 0.0001029 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000010853 + PREDICTED ENERGY CHANGE WAS -0.0000007076 RATIO= 1.534 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.018867 + RADIUS OF STEP TAKEN= 0.01887 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001900 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0830898266 -0.1991119391 0.3023670316 + CARBON 6.0 0.7856952611 2.0605603937 -0.6148733348 + CARBON 6.0 2.8146709037 0.9333326089 0.0019779438 + CARBON 6.0 2.1611944921 2.0667792472 -0.4615171898 + CARBON 6.0 -3.6163611806 0.9211133020 -0.1160857889 + CARBON 6.0 0.6957265734 -0.2286522078 0.1488717240 + CARBON 6.0 0.0602946082 0.9240831324 -0.3086558750 + OXYGEN 8.0 0.6290519329 -2.4881218508 0.8812401092 + OXYGEN 8.0 -1.9460372880 1.1994501280 1.6026648107 + OXYGEN 8.0 -1.3061550101 -1.5386055568 0.3305643878 + CARBON 6.0 0.0339661639 -1.5033815733 0.4881668377 + CARBON 6.0 -2.2443177903 1.0396429180 0.4460332416 + OXYGEN 8.0 -1.3066186805 0.9821690451 -0.5509493223 + HYDROGEN 1.0 -1.6774425889 -2.3818562739 0.5806930587 + HYDROGEN 1.0 2.5687361928 -1.0850531648 0.6564904212 + HYDROGEN 1.0 0.2602703944 2.9218219153 -0.9729284303 + HYDROGEN 1.0 3.8790645903 0.9326958809 0.1257616940 + HYDROGEN 1.0 2.7178206571 2.9516124508 -0.7006428370 + HYDROGEN 1.0 -3.7104405521 -0.0271566771 -0.6269218414 + HYDROGEN 1.0 -4.3425036449 0.9914411479 0.6773118554 + HYDROGEN 1.0 -3.7860410899 1.7052817879 -0.8420871832 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231082 1.0705828 + 2 STRETCH 1 6 2.6383243 1.3961412 + 3 STRETCH 1 3 2.6102001 1.3812585 + 4 STRETCH 2 7 2.6127167 1.3825903 + 5 STRETCH 2 4 2.6154483 1.3840357 + 6 STRETCH 2 16 2.0230187 1.0705355 + 7 STRETCH 3 4 2.6229509 1.3880059 + 8 STRETCH 3 17 2.0249688 1.0715674 + 9 STRETCH 4 18 2.0264556 1.0723542 + 10 STRETCH 5 20 2.0367956 1.0778259 + 11 STRETCH 5 12 2.8108873 1.4874576 + 12 STRETCH 5 21 2.0447407 1.0820303 + 13 STRETCH 5 19 2.0431953 1.0812124 + 14 STRETCH 6 11 2.7888559 1.4757991 + 15 STRETCH 6 7 2.6333751 1.3935222 + 16 STRETCH 7 13 2.6256531 1.3894359 + 17 STRETCH 8 11 2.2976668 1.2158730 + 18 STRETCH 9 12 2.2773403 1.2051167 + 19 STRETCH 10 14 1.8041595 0.9547202 + 20 STRETCH 10 11 2.5507829 1.3498163 + 21 STRETCH 12 13 2.5886881 1.3698748 + 22 BEND 1 3 17 2.0949648 120.0326405 + 23 BEND 1 3 4 2.0860589 119.5223685 + 24 BEND 1 6 11 2.0248235 116.0138405 + 25 BEND 1 6 7 2.0620336 118.1458228 + 26 BEND 2 7 13 2.0299359 116.3067591 + 27 BEND 2 4 3 2.0958157 120.0813958 + 28 BEND 2 7 6 2.1099779 120.8928285 + 29 BEND 2 4 18 2.0884782 119.6609861 + 30 BEND 3 1 6 2.1173611 121.3158523 + 31 BEND 3 1 15 2.1061392 120.6728869 + 32 BEND 3 4 18 2.0988894 120.2575049 + 33 BEND 4 3 17 2.1021606 120.4449319 + 34 BEND 4 2 16 2.1190801 121.4143452 + 35 BEND 4 2 7 2.0950700 120.0386662 + 36 BEND 5 12 13 1.9315955 110.6722704 + 37 BEND 5 12 9 2.2162684 126.9828237 + 38 BEND 6 11 8 2.1584612 123.6707169 + 39 BEND 6 7 13 2.1417495 122.7132046 + 40 BEND 6 1 15 2.0596713 118.0104742 + 41 BEND 6 11 10 2.0273797 116.1603004 + 42 BEND 7 13 12 2.1510767 123.2476155 + 43 BEND 7 6 11 2.1963192 125.8398187 + 44 BEND 7 2 16 2.0690264 118.5464798 + 45 BEND 8 11 10 2.0973155 120.1673253 + 46 BEND 9 12 13 2.1348878 122.3200598 + 47 BEND 11 10 14 1.9590389 112.2446599 + 48 BEND 12 5 19 1.9057201 109.1897171 + 49 BEND 12 5 21 1.9182015 109.9048506 + 50 BEND 12 5 20 1.9156474 109.7585119 + 51 BEND 19 5 21 1.8806912 107.7556681 + 52 BEND 19 5 20 1.9245185 110.2667873 + 53 BEND 20 5 21 1.9187396 109.9356787 + 54 TORSION 1 6 7 13 3.0914602 177.1276214 + 55 TORSION 1 3 4 18 -3.1388961 -179.8455003 + 56 TORSION 1 6 7 2 0.0113432 0.6499166 + 57 TORSION 1 3 4 2 0.0048406 0.2773454 + 58 TORSION 1 6 11 10 -3.1326092 -179.4852858 + 59 TORSION 1 6 11 8 0.0008004 0.0458567 + 60 TORSION 2 7 6 11 -3.1254817 -179.0769091 + 61 TORSION 2 4 3 17 -3.1382947 -179.8110402 + 62 TORSION 2 7 13 12 -1.9007092 -108.9026181 + 63 TORSION 3 1 6 7 -0.0083978 -0.4811569 + 64 TORSION 3 4 2 16 -3.1389173 -179.8467156 + 65 TORSION 3 4 2 7 -0.0019199 -0.1100019 + 66 TORSION 3 1 6 11 3.1288941 179.2724278 + 67 TORSION 4 2 7 13 -3.0902434 -177.0579030 + 68 TORSION 4 3 1 15 3.1362735 179.6952369 + 69 TORSION 4 2 7 6 -0.0063470 -0.3636541 + 70 TORSION 4 3 1 6 0.0004247 0.0243346 + 71 TORSION 5 12 13 7 -3.0178256 -172.9086688 + 72 TORSION 6 11 10 14 -3.1231602 -178.9439010 + 73 TORSION 6 7 13 12 1.2997291 74.4689902 + 74 TORSION 6 7 2 16 3.1307813 179.3805556 + 75 TORSION 6 1 3 17 -3.1396318 -179.8876497 + 76 TORSION 7 6 11 10 0.0043055 0.2466886 + 77 TORSION 7 6 11 8 3.1377151 179.7778311 + 78 TORSION 7 2 4 18 -3.1413813 -179.9878912 + 79 TORSION 7 6 1 15 3.1387906 179.8394536 + 80 TORSION 7 13 12 9 0.1533670 8.7872823 + 81 TORSION 8 11 10 14 0.0263096 1.5074266 + 82 TORSION 9 12 5 19 -2.1195984 -121.4440420 + 83 TORSION 9 12 5 21 2.1041378 120.5582177 + 84 TORSION 9 12 5 20 -0.0081075 -0.4645276 + 85 TORSION 11 6 1 15 -0.0071028 -0.4069617 + 86 TORSION 11 6 7 13 -0.0453647 -2.5992043 + 87 TORSION 13 12 5 19 1.0533088 60.3501516 + 88 TORSION 13 12 5 21 -1.0061402 -57.6475887 + 89 TORSION 13 12 5 20 -3.1183856 -178.6703341 + 90 TORSION 13 7 2 16 0.0468849 2.6863067 + 91 TORSION 15 1 3 17 -0.0037830 -0.2167474 + 92 TORSION 16 2 4 18 0.0048066 0.2753951 + 93 TORSION 17 3 4 18 0.0011539 0.0661141 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623688 * 1.3812585 * 2.3924636 * 5.8235512 + 2 CARB 2.7623688 * 0.0000000 2.4016432 * 1.3840357 * 4.5744103 + 3 CARB 1.3812585 * 2.4016432 * 0.0000000 1.3880059 * 6.4321273 + 4 CARB 2.3924636 * 1.3840357 * 1.3880059 * 0.0000000 5.9001714 + 5 CARB 5.8235512 4.5744103 6.4321273 5.9001714 0.0000000 + 6 CARB 1.3961412 * 2.4149317 * 2.4210972 * 2.7909096 * 4.4706000 + 7 CARB 2.3930350 * 1.3825903 * 2.7718528 * 2.3964351 * 3.6816966 + 8 OXYG 2.7728842 * 4.7909710 4.1540803 4.9897477 5.5354382 + 9 OXYG 4.4587684 3.6223403 5.0296480 4.6778692 2.4127903 * + 10 OXYG 3.6444504 4.2689209 4.8166019 5.0644551 3.4039339 + 11 CARB 2.4360929 * 3.8057163 3.7291118 4.2629859 4.4235943 + 12 CARB 4.5035109 3.3687942 5.0795525 4.6138049 1.4874576 * + 13 OXYG 3.6896744 2.3547382 * 4.1585023 3.6345709 2.3511156 * + 14 HYDR 4.3569992 5.2183803 5.6128845 5.9675535 3.8928799 + 15 HYDR 1.0705828 * 3.8328169 2.1360598 * 3.3689878 6.5480537 + 16 HYDR 3.8326593 1.0705355 * 3.3807535 2.1461947 * 4.4458168 + 17 HYDR 2.1301887 * 3.3748411 1.0715674 * 2.1405885 * 7.4993354 + 18 HYDR 3.3668941 2.1294222 * 2.1392778 * 1.0723542 * 6.6773118 + 19 HYDR 5.8701057 4.9572114 6.6253403 6.2360263 1.0812124 * + 20 HYDR 6.5457048 5.3954780 7.1892002 6.6896467 1.0778259 * + 21 HYDR 6.2756027 4.5911461 6.6990858 5.9703538 1.0820303 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961412 * 2.3930350 * 2.7728842 * 4.4587684 3.6444504 + 2 CARB 2.4149317 * 1.3825903 * 4.7909710 3.6223403 4.2689209 + 3 CARB 2.4210972 * 2.7718528 * 4.1540803 5.0296480 4.8166019 + 4 CARB 2.7909096 * 2.3964351 * 4.9897477 4.6778692 5.0644551 + 5 CARB 4.4706000 3.6816966 5.5354382 2.4127903 * 3.4039339 + 6 CARB 0.0000000 1.3935222 * 2.3761338 * 3.3364512 2.3992749 * + 7 CARB 1.3935222 * 0.0000000 3.6582072 2.7846618 * 2.8880136 * + 8 OXYG 2.3761338 * 3.6582072 0.0000000 4.5551866 2.2248260 * + 9 OXYG 3.3364512 2.7846618 * 4.5551866 0.0000000 3.0862012 + 10 OXYG 2.3992749 * 2.8880136 * 2.2248260 * 3.0862012 0.0000000 + 11 CARB 1.4757991 * 2.5550351 * 1.2158730 * 3.5309798 1.3498163 * + 12 CARB 3.2157018 2.4277867 * 4.5706436 1.2051167 * 2.7460604 * + 13 OXYG 2.4423808 * 1.3894359 * 4.2238497 2.2570160 * 2.6704627 * + 14 HYDR 3.2333712 3.8392587 2.3284196 * 3.7339423 0.9547202 * + 15 HYDR 2.1211469 * 3.3556542 2.4044727 * 5.1475607 3.9149354 + 16 HYDR 3.3724687 2.1147597 * 5.7307445 3.8036875 4.9038959 + 17 HYDR 3.3886434 3.8434096 4.7786320 6.0153315 5.7476758 + 18 HYDR 3.8632399 3.3655570 6.0378819 5.4887949 6.1170112 + 19 HYDR 4.4784780 3.9018706 5.2117269 3.0965690 2.9969729 * + 20 HYDR 5.2107236 4.5123499 6.0716810 2.5773236 * 3.9674656 + 21 HYDR 4.9807973 3.9609492 6.3283124 3.1013371 4.2482646 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4360929 * 4.5035109 3.6896744 4.3569992 1.0705828 * + 2 CARB 3.8057163 3.3687942 2.3547382 * 5.2183803 3.8328169 + 3 CARB 3.7291118 5.0795525 4.1585023 5.6128845 2.1360598 * + 4 CARB 4.2629859 4.6138049 3.6345709 5.9675535 3.3689878 + 5 CARB 4.4235943 1.4874576 * 2.3511156 * 3.8928799 6.5480537 + 6 CARB 1.4757991 * 3.2157018 2.4423808 * 3.2333712 2.1211469 * + 7 CARB 2.5550351 * 2.4277867 * 1.3894359 * 3.8392587 3.3556542 + 8 OXYG 1.2158730 * 4.5706436 4.2238497 2.3284196 * 2.4044727 * + 9 OXYG 3.5309798 1.2051167 * 2.2570160 * 3.7339423 5.1475607 + 10 OXYG 1.3498163 * 2.7460604 * 2.6704627 * 0.9547202 * 3.9149354 + 11 CARB 0.0000000 3.4145756 3.0091348 1.9259280 * 2.5745661 * + 12 CARB 3.4145756 0.0000000 1.3698748 * 3.4707546 5.2653693 + 13 OXYG 3.0091348 1.3698748 * 0.0000000 3.5685839 4.5551832 + 14 HYDR 1.9259280 * 3.4707546 3.5685839 0.0000000 4.4404367 + 15 HYDR 2.5745661 * 5.2653693 4.5551832 4.4404367 0.0000000 + 16 HYDR 4.6656660 3.4393331 2.5289249 * 5.8564045 4.9029652 + 17 HYDR 4.5662449 6.1326848 5.2298849 6.4859842 2.4637258 * + 18 HYDR 5.3351022 5.4399735 4.4829931 7.0289437 4.2613033 + 19 HYDR 4.1765110 2.1068483 * 2.6082312 * 3.3370683 6.4957180 + 20 HYDR 5.0411709 2.1114443 * 3.2749518 4.3001187 7.2164741 + 21 HYDR 5.1630952 2.1164215 * 2.5990746 * 4.8140616 7.1003449 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326593 2.1301887 * 3.3668941 5.8701057 6.5457048 + 2 CARB 1.0705355 * 3.3748411 2.1294222 * 4.9572114 5.3954780 + 3 CARB 3.3807535 1.0715674 * 2.1392778 * 6.6253403 7.1892002 + 4 CARB 2.1461947 * 2.1405885 * 1.0723542 * 6.2360263 6.6896467 + 5 CARB 4.4458168 7.4993354 6.6773118 1.0812124 * 1.0778259 * + 6 CARB 3.3724687 3.3886434 3.8632399 4.4784780 5.2107236 + 7 CARB 2.1147597 * 3.8434096 3.3655570 3.9018706 4.5123499 + 8 OXYG 5.7307445 4.7786320 6.0378819 5.2117269 6.0716810 + 9 OXYG 3.8036875 6.0153315 5.4887949 3.0965690 2.5773236 * + 10 OXYG 4.9038959 5.7476758 6.1170112 2.9969729 * 3.9674656 + 11 CARB 4.6656660 4.5662449 5.3351022 4.1765110 5.0411709 + 12 CARB 3.4393331 6.1326848 5.4399735 2.1068483 * 2.1114443 * + 13 OXYG 2.5289249 * 5.2298849 4.4829931 2.6082312 * 3.2749518 + 14 HYDR 5.8564045 6.4859842 7.0289437 3.3370683 4.3001187 + 15 HYDR 4.9029652 2.4637258 * 4.2613033 6.4957180 7.2164741 + 16 HYDR 0.0000000 4.2731035 2.4727677 * 4.9580985 5.2569185 + 17 HYDR 4.2731035 0.0000000 2.4713268 * 7.6869004 8.2402574 + 18 HYDR 2.4727677 * 2.4713268 * 0.0000000 7.0852694 7.4558172 + 19 HYDR 4.9580985 7.6869004 7.0852694 0.0000000 1.7714601 * + 20 HYDR 5.2569185 8.2402574 7.4558172 1.7714601 * 0.0000000 + 21 HYDR 4.2272599 7.7645003 6.6237123 1.7473851 * 1.7685566 * + + 21 HYDR + + 1 CARB 6.2756027 + 2 CARB 4.5911461 + 3 CARB 6.6990858 + 4 CARB 5.9703538 + 5 CARB 1.0820303 * + 6 CARB 4.9807973 + 7 CARB 3.9609492 + 8 OXYG 6.3283124 + 9 OXYG 3.1013371 + 10 OXYG 4.2482646 + 11 CARB 5.1630952 + 12 CARB 2.1164215 * + 13 OXYG 2.5990746 * + 14 HYDR 4.8140616 + 15 HYDR 7.1003449 + 16 HYDR 4.2272599 + 17 HYDR 7.7645003 + 18 HYDR 6.6237123 + 19 HYDR 1.7473851 * + 20 HYDR 1.7685566 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756580867 -644.6756580867 0.001609176 0.000697386 0.000000000 0.000000000 26075091 590522 + 2 1 0 -644.6756941133 -0.0000360266 0.000771395 0.000247102 0.000000000 0.000000000 22837970 764406 + 3 2 0 -644.6756986910 -0.0000045778 0.000162753 0.000049958 0.000000000 0.000000000 21851694 791032 + 4 3 0 -644.6756988088 -0.0000001177 0.000109739 0.000021068 0.000000000 0.000000000 19962077 839168 + 5 4 0 -644.6756988446 -0.0000000359 0.000034645 0.000008866 0.000000000 0.000000000 19621277 847191 + 6 5 0 -644.6756988479 -0.0000000032 0.000019602 0.000004700 0.000000000 0.000000000 18100604 879265 + 7 6 0 -644.6756988488 -0.0000000009 0.000009506 0.000001542 0.000000000 0.000000000 16642628 912379 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756988488 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.18 TOTAL CPU TIME = 336.4 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 336.7 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 336.6 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 336.9 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 339.8 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 24 ENERGY= -644.6756988 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000014 0.0001474 0.0003780 + 2 CARBON 6.0 0.0000418 0.0000394 0.0000098 + 3 CARBON 6.0 0.0000220 -0.0001322 -0.0000166 + 4 CARBON 6.0 -0.0000956 0.0000530 -0.0001031 + 5 CARBON 6.0 -0.0000697 0.0001222 0.0000971 + 6 CARBON 6.0 -0.0000896 -0.0000159 -0.0001072 + 7 CARBON 6.0 0.0000204 0.0000108 0.0000464 + 8 OXYGEN 8.0 -0.0000345 0.0000199 -0.0000134 + 9 OXYGEN 8.0 0.0000165 0.0002815 0.0000130 + 10 OXYGEN 8.0 -0.0000280 0.0000042 0.0000938 + 11 CARBON 6.0 0.0000675 -0.0000252 -0.0000894 + 12 CARBON 6.0 -0.0000086 -0.0005634 0.0000604 + 13 OXYGEN 8.0 0.0000085 0.0000360 -0.0000621 + 14 HYDROGEN 1.0 0.0000172 -0.0000111 -0.0000486 + 15 HYDROGEN 1.0 0.0000304 -0.0000289 -0.0001237 + 16 HYDROGEN 1.0 0.0000012 -0.0000043 -0.0000028 + 17 HYDROGEN 1.0 0.0000020 0.0000222 -0.0000231 + 18 HYDROGEN 1.0 0.0000349 -0.0000226 0.0000024 + 19 HYDROGEN 1.0 0.0000298 0.0000544 -0.0001005 + 20 HYDROGEN 1.0 0.0000037 0.0000094 -0.0000051 + 21 HYDROGEN 1.0 0.0000287 0.0000032 -0.0000053 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6281013 0.0001289 + 2 SYM.CRD. 0.9967930 -0.0000275 + 3 SYM.CRD. 0.0337912 -0.0000717 + 4 SYM.CRD. -1.1118959 0.0000436 + 5 SYM.CRD. 1.4115410 0.0000044 + 6 SYM.CRD. -2.7971189 0.0000802 + 7 SYM.CRD. 1.0570531 0.0000886 + 8 SYM.CRD. 0.0941666 0.0001698 + 9 SYM.CRD. 1.4973527 -0.0000210 + 10 SYM.CRD. 0.8458440 0.0000500 + 11 SYM.CRD. 0.2764834 -0.0000214 + 12 SYM.CRD. -0.3798583 0.0000126 + 13 SYM.CRD. -2.7883810 0.0000500 + 14 SYM.CRD. 0.2683265 0.0000164 + 15 SYM.CRD. 1.3973476 0.0000417 + 16 SYM.CRD. 1.7508905 0.0000265 + 17 SYM.CRD. 1.3414126 -0.0000753 + 18 SYM.CRD. -1.1817942 0.0000422 + 19 SYM.CRD. -0.0387347 0.0000463 + 20 SYM.CRD. -1.6837397 -0.0000033 + 21 SYM.CRD. -1.1344869 -0.0000057 + 22 SYM.CRD. 0.5282428 -0.0000093 + 23 SYM.CRD. -2.1675650 -0.0000053 + 24 SYM.CRD. 0.6321383 -0.0000064 + 25 SYM.CRD. -0.2306572 -0.0000433 + 26 SYM.CRD. -0.3613066 0.0000344 + 27 SYM.CRD. 0.7427571 0.0000345 + 28 SYM.CRD. 0.1295886 -0.0000329 + 29 SYM.CRD. -0.4343211 -0.0000046 + 30 SYM.CRD. -2.3334481 0.0000095 + 31 SYM.CRD. 0.1511002 0.0000958 + 32 SYM.CRD. -0.4938437 -0.0000292 + 33 SYM.CRD. 0.3716762 -0.0000436 + 34 SYM.CRD. -0.0056269 0.0000067 + 35 SYM.CRD. -0.6869536 -0.0001307 + 36 SYM.CRD. 0.5032353 -0.0001166 + 37 SYM.CRD. -0.0192622 -0.0000153 + 38 SYM.CRD. 0.2779685 -0.0000289 + 39 SYM.CRD. -0.7487065 -0.0000702 + 40 SYM.CRD. -0.2289108 -0.0000087 + 41 SYM.CRD. -0.1150299 -0.0000290 + 42 SYM.CRD. 0.5872053 0.0000115 + 43 SYM.CRD. 0.3198871 -0.0000143 + 44 SYM.CRD. -0.0483196 0.0000469 + 45 SYM.CRD. 0.2027033 -0.0000789 + 46 SYM.CRD. 0.1670851 0.0000620 + 47 SYM.CRD. 0.0377178 -0.0000039 + 48 SYM.CRD. 1.4832013 0.0000044 + 49 SYM.CRD. 0.0083226 0.0000944 + 50 SYM.CRD. -0.2732523 0.0000410 + 51 SYM.CRD. -0.4054518 0.0001168 + 52 SYM.CRD. 0.4182040 0.0000283 + 53 SYM.CRD. 0.5511042 0.0000323 + 54 SYM.CRD. -0.1776569 -0.0002107 + 55 SYM.CRD. 0.1322943 0.0000784 + 56 SYM.CRD. 0.4052379 -0.0000018 + 57 SYM.CRD. 0.4256484 0.0000546 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005634 RMS GRADIENT = 0.0001076 + + NSERCH: 24 E= -644.6756988488 GRAD. MAX= 0.0005634 R.M.S.= 0.0001076 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000015022 + PREDICTED ENERGY CHANGE WAS -0.0000010151 RATIO= 1.480 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022168 + RADIUS OF STEP TAKEN= 0.02217 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002341 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0826030162 -0.1989072743 0.3023158204 + CARBON 6.0 0.7863831174 2.0609049026 -0.6159297776 + CARBON 6.0 2.8149917924 0.9329373876 0.0006973504 + CARBON 6.0 2.1621667653 2.0663145674 -0.4633043423 + CARBON 6.0 -3.6160673619 0.9217407118 -0.1154481331 + CARBON 6.0 0.6954292791 -0.2278813826 0.1489478610 + CARBON 6.0 0.0604214477 0.9252441439 -0.3088699476 + OXYGEN 8.0 0.6272164752 -2.4852345629 0.8875420919 + OXYGEN 8.0 -1.9454078779 1.1932633150 1.6042193779 + OXYGEN 8.0 -1.3060972039 -1.5392136606 0.3243559685 + CARBON 6.0 0.0331597450 -1.5021725724 0.4887917393 + CARBON 6.0 -2.2440136918 1.0383250217 0.4470035495 + OXYGEN 8.0 -1.3065338289 0.9844370335 -0.5504005300 + HYDROGEN 1.0 -1.6777060350 -2.3823626535 0.5745232845 + HYDROGEN 1.0 2.5683768457 -1.0847271691 0.6565761331 + HYDROGEN 1.0 0.2617584017 2.9226371444 -0.9740209200 + HYDROGEN 1.0 3.8794413130 0.9311994347 0.1239688120 + HYDROGEN 1.0 2.7190439932 2.9507260589 -0.7034058985 + HYDROGEN 1.0 -3.7117871163 -0.0278508423 -0.6236122162 + HYDROGEN 1.0 -4.3425347405 0.9955704679 0.6773328103 + HYDROGEN 1.0 -3.7835310467 1.7041407683 -0.8437802169 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231134 1.0705856 + 2 STRETCH 1 6 2.6379195 1.3959270 + 3 STRETCH 1 3 2.6105861 1.3814628 + 4 STRETCH 2 7 2.6123584 1.3824006 + 5 STRETCH 2 4 2.6158234 1.3842342 + 6 STRETCH 2 16 2.0230157 1.0705339 + 7 STRETCH 3 4 2.6225842 1.3878119 + 8 STRETCH 3 17 2.0249643 1.0715650 + 9 STRETCH 4 18 2.0264566 1.0723547 + 10 STRETCH 5 20 2.0367944 1.0778253 + 11 STRETCH 5 12 2.8108523 1.4874391 + 12 STRETCH 5 21 2.0446290 1.0819711 + 13 STRETCH 5 19 2.0432798 1.0812572 + 14 STRETCH 6 11 2.7888110 1.4757753 + 15 STRETCH 6 7 2.6337998 1.3937470 + 16 STRETCH 7 13 2.6255684 1.3893911 + 17 STRETCH 8 11 2.2976427 1.2158602 + 18 STRETCH 9 12 2.2773509 1.2051223 + 19 STRETCH 10 14 1.8042451 0.9547654 + 20 STRETCH 10 11 2.5507943 1.3498223 + 21 STRETCH 12 13 2.5887089 1.3698859 + 22 BEND 1 3 17 2.0946129 120.0124804 + 23 BEND 1 3 4 2.0860023 119.5191292 + 24 BEND 1 6 11 2.0248012 116.0125612 + 25 BEND 1 6 7 2.0619821 118.1428698 + 26 BEND 2 7 13 2.0297977 116.2988389 + 27 BEND 2 4 3 2.0957811 120.0794098 + 28 BEND 2 7 6 2.1099198 120.8895013 + 29 BEND 2 4 18 2.0882499 119.6479065 + 30 BEND 3 1 6 2.1174694 121.3220619 + 31 BEND 3 1 15 2.1055173 120.6372558 + 32 BEND 3 4 18 2.0991521 120.2725567 + 33 BEND 4 3 17 2.1025688 120.4683159 + 34 BEND 4 2 16 2.1185877 121.3861337 + 35 BEND 4 2 7 2.0951565 120.0436235 + 36 BEND 5 12 13 1.9314241 110.6624465 + 37 BEND 5 12 9 2.2164728 126.9945343 + 38 BEND 6 11 8 2.1584477 123.6699447 + 39 BEND 6 7 13 2.1419533 122.7248830 + 40 BEND 6 1 15 2.0601805 118.0396462 + 41 BEND 6 11 10 2.0273861 116.1606684 + 42 BEND 7 13 12 2.1512495 123.2575160 + 43 BEND 7 6 11 2.1963937 125.8440916 + 44 BEND 7 2 16 2.0694327 118.5697619 + 45 BEND 8 11 10 2.0973189 120.1675195 + 46 BEND 9 12 13 2.1348763 122.3194045 + 47 BEND 11 10 14 1.9589525 112.2397120 + 48 BEND 12 5 19 1.9052019 109.1600273 + 49 BEND 12 5 21 1.9183877 109.9155190 + 50 BEND 12 5 20 1.9158276 109.7688342 + 51 BEND 19 5 21 1.8807370 107.7582938 + 52 BEND 19 5 20 1.9242864 110.2534914 + 53 BEND 20 5 21 1.9190692 109.9545640 + 54 TORSION 1 6 7 13 3.0921602 177.1677294 + 55 TORSION 1 3 4 18 -3.1389320 -179.8475544 + 56 TORSION 1 6 7 2 0.0118962 0.6815999 + 57 TORSION 1 3 4 2 0.0049314 0.2825482 + 58 TORSION 1 6 11 10 -3.1265185 -179.1363173 + 59 TORSION 1 6 11 8 0.0063882 0.3660163 + 60 TORSION 2 7 6 11 -3.1251193 -179.0561454 + 61 TORSION 2 4 3 17 -3.1383938 -179.8167182 + 62 TORSION 2 7 13 12 -1.9048835 -109.1417829 + 63 TORSION 3 1 6 7 -0.0092269 -0.5286598 + 64 TORSION 3 4 2 16 -3.1394056 -179.8746926 + 65 TORSION 3 4 2 7 -0.0022795 -0.1306082 + 66 TORSION 3 1 6 11 3.1282372 179.2347901 + 67 TORSION 4 2 7 13 -3.0903631 -177.0647634 + 68 TORSION 4 3 1 15 3.1359425 179.6762717 + 69 TORSION 4 2 7 6 -0.0063172 -0.3619512 + 70 TORSION 4 3 1 6 0.0009399 0.0538537 + 71 TORSION 5 12 13 7 -3.0175810 -172.8946540 + 72 TORSION 6 11 10 14 -3.1240138 -178.9928059 + 73 TORSION 6 7 13 12 1.2954121 74.2216488 + 74 TORSION 6 7 2 16 3.1309337 179.3892896 + 75 TORSION 6 1 3 17 -3.1389282 -179.8473392 + 76 TORSION 7 6 11 10 0.0105831 0.6063666 + 77 TORSION 7 6 11 8 -3.1396955 -179.8912998 + 78 TORSION 7 2 4 18 3.1415696 179.9986794 + 79 TORSION 7 6 1 15 3.1387900 179.8394200 + 80 TORSION 7 13 12 9 0.1528655 8.7585493 + 81 TORSION 8 11 10 14 0.0259401 1.4862587 + 82 TORSION 9 12 5 19 -2.1119610 -121.0064492 + 83 TORSION 9 12 5 21 2.1119188 121.0040326 + 84 TORSION 9 12 5 20 -0.0009691 -0.0555240 + 85 TORSION 11 6 1 15 -0.0069312 -0.3971300 + 86 TORSION 11 6 7 13 -0.0448552 -2.5700159 + 87 TORSION 13 12 5 19 1.0601619 60.7428007 + 88 TORSION 13 12 5 21 -0.9991437 -57.2467175 + 89 TORSION 13 12 5 20 -3.1120316 -178.3062741 + 90 TORSION 13 7 2 16 0.0468879 2.6864774 + 91 TORSION 15 1 3 17 -0.0039256 -0.2249213 + 92 TORSION 16 2 4 18 0.0044435 0.2545949 + 93 TORSION 17 3 4 18 0.0009282 0.0531792 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7622658 * 1.3814628 * 2.3924328 * 5.8228191 + 2 CARB 2.7622658 * 0.0000000 2.4016230 * 1.3842342 * 4.5749041 + 3 CARB 1.3814628 * 2.4016230 * 0.0000000 1.3878119 * 6.4321176 + 4 CARB 2.3924328 * 1.3842342 * 1.3878119 * 0.0000000 5.9007663 + 5 CARB 5.8228191 4.5749041 6.4321176 5.9007663 0.0000000 + 6 CARB 1.3959270 * 2.4149230 * 2.4211616 * 2.7909688 * 4.4699597 + 7 CARB 2.3930071 * 1.3824006 * 2.7719215 * 2.3965027 * 3.6815750 + 8 OXYG 2.7727121 * 4.7909441 4.1541249 4.9897353 5.5334372 + 9 OXYG 4.4562275 3.6255408 5.0299560 4.6807096 2.4128995 * + 10 OXYG 3.6442003 4.2688950 4.8166026 5.0644938 3.4037753 + 11 CARB 2.4358759 * 3.8056900 3.7291535 4.2630105 4.4223659 + 12 CARB 4.5023650 3.3702821 5.0797473 4.6151760 1.4874391 * + 13 OXYG 3.6896717 2.3544380 * 4.1585255 3.6345465 2.3509699 * + 14 HYDR 4.3567762 5.2183848 5.6129158 5.9676158 3.8923520 + 15 HYDR 1.0705856 * 3.8327241 2.1358760 * 3.3687094 6.5474640 + 16 HYDR 3.8325644 1.0705339 * 3.3805298 2.1460829 * 4.4472763 + 17 HYDR 2.1301588 * 3.3750101 1.0715650 * 2.1406560 * 7.4993373 + 18 HYDR 3.3670051 2.1294628 * 2.1392612 * 1.0723547 * 6.6780320 + 19 HYDR 5.8703969 4.9594854 6.6265918 6.2381537 1.0812572 * + 20 HYDR 6.5459766 5.3956709 7.1897110 6.6901934 1.0778253 * + 21 HYDR 6.2726914 4.5894784 6.6968949 5.9688570 1.0819711 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959270 * 2.3930071 * 2.7727121 * 4.4562275 3.6442003 + 2 CARB 2.4149230 * 1.3824006 * 4.7909441 3.6255408 4.2688950 + 3 CARB 2.4211616 * 2.7719215 * 4.1541249 5.0299560 4.8166026 + 4 CARB 2.7909688 * 2.3965027 * 4.9897353 4.6807096 5.0644938 + 5 CARB 4.4699597 3.6815750 5.5334372 2.4128995 * 3.4037753 + 6 CARB 0.0000000 1.3937470 * 2.3760930 * 3.3333899 2.3992642 * + 7 CARB 1.3937470 * 0.0000000 3.6584182 2.7847974 * 2.8882349 * + 8 OXYG 2.3760930 * 3.6584182 0.0000000 4.5456979 2.2248227 * + 9 OXYG 3.3333899 2.7847974 * 4.5456979 0.0000000 3.0843474 + 10 OXYG 2.3992642 * 2.8882349 * 2.2248227 * 3.0843474 0.0000000 + 11 CARB 1.4757753 * 2.5552611 * 1.2158602 * 3.5248097 1.3498223 * + 12 CARB 3.2144114 2.4278701 * 4.5665642 1.2051223 * 2.7456211 * + 13 OXYG 2.4426748 * 1.3893911 * 4.2244160 2.2570236 * 2.6709571 * + 14 HYDR 3.2333690 3.8394965 2.3283537 * 3.7305548 0.9547654 * + 15 HYDR 2.1212741 * 3.3558771 2.4047598 * 5.1440763 3.9151599 + 16 HYDR 3.3726690 2.1148383 * 5.7309731 3.8091521 4.9042906 + 17 HYDR 3.3885137 3.8434747 4.7782875 6.0157034 5.7474260 + 18 HYDR 3.8632976 3.3654880 6.0379240 5.4928063 6.1169939 + 19 HYDR 4.4788858 3.9034613 5.2104965 3.0942607 2.9950301 * + 20 HYDR 5.2112481 4.5126007 6.0711299 2.5776769 * 3.9711052 + 21 HYDR 4.9778815 3.9583809 6.3247954 3.1036099 4.2451818 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358759 * 4.5023650 3.6896717 4.3567762 1.0705856 * + 2 CARB 3.8056900 3.3702821 2.3544380 * 5.2183848 3.8327241 + 3 CARB 3.7291535 5.0797473 4.1585255 5.6129158 2.1358760 * + 4 CARB 4.2630105 4.6151760 3.6345465 5.9676158 3.3687094 + 5 CARB 4.4223659 1.4874391 * 2.3509699 * 3.8923520 6.5474640 + 6 CARB 1.4757753 * 3.2144114 2.4426748 * 3.2333690 2.1212741 * + 7 CARB 2.5552611 * 2.4278701 * 1.3893911 * 3.8394965 3.3558771 + 8 OXYG 1.2158602 * 4.5665642 4.2244160 2.3283537 * 2.4047598 * + 9 OXYG 3.5248097 1.2051223 * 2.2570236 * 3.7305548 5.1440763 + 10 OXYG 1.3498223 * 2.7456211 * 2.6709571 * 0.9547654 * 3.9151599 + 11 CARB 0.0000000 3.4119486 3.0096390 1.9259144 * 2.5748278 * + 12 CARB 3.4119486 0.0000000 1.3698859 * 3.4695922 5.2640644 + 13 OXYG 3.0096390 1.3698859 * 0.0000000 3.5691123 4.5555643 + 14 HYDR 1.9259144 * 3.4695922 3.5691123 0.0000000 4.4406993 + 15 HYDR 2.5748278 * 5.2640644 4.5555643 4.4406993 0.0000000 + 16 HYDR 4.6659425 3.4422139 2.5289552 * 5.8568365 4.9028873 + 17 HYDR 4.5659913 6.1329054 5.2299088 6.4857212 2.4630308 * + 18 HYDR 5.3351303 5.4417517 4.4827425 7.0289650 4.2611189 + 19 HYDR 4.1756070 2.1064919 * 2.6106187 * 3.3341776 6.4958702 + 20 HYDR 5.0419213 2.1115563 * 3.2748671 4.3037558 7.2172549 + 21 HYDR 5.1597792 2.1164940 * 2.5960663 * 4.8109868 7.0975762 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8325644 2.1301588 * 3.3670051 5.8703969 6.5459766 + 2 CARB 1.0705339 * 3.3750101 2.1294628 * 4.9594854 5.3956709 + 3 CARB 3.3805298 1.0715650 * 2.1392612 * 6.6265918 7.1897110 + 4 CARB 2.1460829 * 2.1406560 * 1.0723547 * 6.2381537 6.6901934 + 5 CARB 4.4472763 7.4993373 6.6780320 1.0812572 * 1.0778253 * + 6 CARB 3.3726690 3.3885137 3.8632976 4.4788858 5.2112481 + 7 CARB 2.1148383 * 3.8434747 3.3654880 3.9034613 4.5126007 + 8 OXYG 5.7309731 4.7782875 6.0379240 5.2104965 6.0711299 + 9 OXYG 3.8091521 6.0157034 5.4928063 3.0942607 2.5776769 * + 10 OXYG 4.9042906 5.7474260 6.1169939 2.9950301 * 3.9711052 + 11 CARB 4.6659425 4.5659913 5.3351303 4.1756070 5.0419213 + 12 CARB 3.4422139 6.1329054 5.4417517 2.1064919 * 2.1115563 * + 13 OXYG 2.5289552 * 5.2299088 4.4827425 2.6106187 * 3.2748671 + 14 HYDR 5.8568365 6.4857212 7.0289650 3.3341776 4.3037558 + 15 HYDR 4.9028873 2.4630308 * 4.2611189 6.4958702 7.2172549 + 16 HYDR 0.0000000 4.2730592 2.4723013 * 4.9615753 5.2573825 + 17 HYDR 4.2730592 0.0000000 2.4717521 * 7.6880039 8.2408280 + 18 HYDR 2.4723013 * 2.4717521 * 0.0000000 7.0875861 7.4562033 + 19 HYDR 4.9615753 7.6880039 7.0875861 0.0000000 1.7713531 * + 20 HYDR 5.2573825 8.2408280 7.4562033 1.7713531 * 0.0000000 + 21 HYDR 4.2268266 7.7624173 6.6224740 1.7474027 * 1.7687119 * + + 21 HYDR + + 1 CARB 6.2726914 + 2 CARB 4.5894784 + 3 CARB 6.6968949 + 4 CARB 5.9688570 + 5 CARB 1.0819711 * + 6 CARB 4.9778815 + 7 CARB 3.9583809 + 8 OXYG 6.3247954 + 9 OXYG 3.1036099 + 10 OXYG 4.2451818 + 11 CARB 5.1597792 + 12 CARB 2.1164940 * + 13 OXYG 2.5960663 * + 14 HYDR 4.8109868 + 15 HYDR 7.0975762 + 16 HYDR 4.2268266 + 17 HYDR 7.7624173 + 18 HYDR 6.6224740 + 19 HYDR 1.7474027 * + 20 HYDR 1.7687119 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 339.8 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 339.9 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756454321 -644.6756454321 0.001824189 0.000840747 0.000000000 0.000000000 26077394 590489 + 2 1 0 -644.6756941381 -0.0000487061 0.000941200 0.000304166 0.000000000 0.000000000 22986567 760324 + 3 2 0 -644.6757003286 -0.0000061905 0.000184792 0.000061254 0.000000000 0.000000000 22017747 786721 + 4 3 0 -644.6757004889 -0.0000001603 0.000122318 0.000025061 0.000000000 0.000000000 20148987 834849 + 5 4 0 -644.6757005383 -0.0000000495 0.000037575 0.000007406 0.000000000 0.000000000 19786509 843688 + 6 5 0 -644.6757005424 -0.0000000040 0.000021567 0.000004658 0.000000000 0.000000000 18204860 876526 + 7 6 0 -644.6757005434 -0.0000000010 0.000010393 0.000001691 0.000000000 0.000000000 16844389 908111 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757005434 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.25 TOTAL CPU TIME = 349.1 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.4 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 349.3 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.21 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 25 ENERGY= -644.6757005 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002280 0.0000569 0.0004723 + 2 CARBON 6.0 -0.0001476 -0.0000805 0.0000094 + 3 CARBON 6.0 0.0000592 0.0000360 -0.0000724 + 4 CARBON 6.0 0.0000418 -0.0000093 -0.0000798 + 5 CARBON 6.0 -0.0000726 0.0001120 0.0000797 + 6 CARBON 6.0 0.0000342 -0.0001105 -0.0001038 + 7 CARBON 6.0 0.0000015 0.0001905 0.0000256 + 8 OXYGEN 8.0 -0.0000355 0.0000392 0.0000124 + 9 OXYGEN 8.0 0.0000368 0.0002623 0.0000162 + 10 OXYGEN 8.0 -0.0000058 0.0000541 0.0000959 + 11 CARBON 6.0 0.0000685 -0.0000297 -0.0001329 + 12 CARBON 6.0 -0.0000381 -0.0005430 0.0000831 + 13 OXYGEN 8.0 0.0000391 0.0000265 -0.0000806 + 14 HYDROGEN 1.0 0.0000008 -0.0000588 -0.0000463 + 15 HYDROGEN 1.0 0.0000984 -0.0000086 -0.0001559 + 16 HYDROGEN 1.0 0.0000491 0.0000269 0.0000019 + 17 HYDROGEN 1.0 0.0000013 -0.0000196 -0.0000229 + 18 HYDROGEN 1.0 0.0000179 -0.0000129 -0.0000021 + 19 HYDROGEN 1.0 0.0000411 0.0000489 -0.0000862 + 20 HYDROGEN 1.0 -0.0000018 0.0000172 -0.0000103 + 21 HYDROGEN 1.0 0.0000396 0.0000022 -0.0000033 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7155203 0.0001137 + 2 SYM.CRD. 0.9146268 -0.0000242 + 3 SYM.CRD. 0.1431058 -0.0000574 + 4 SYM.CRD. -0.7778070 0.0000501 + 5 SYM.CRD. 1.4600947 -0.0000440 + 6 SYM.CRD. -2.8514565 0.0000982 + 7 SYM.CRD. 0.9023122 0.0001118 + 8 SYM.CRD. 0.2532932 0.0001532 + 9 SYM.CRD. 1.5187489 -0.0000038 + 10 SYM.CRD. 0.8301572 0.0000844 + 11 SYM.CRD. 0.2792036 -0.0000319 + 12 SYM.CRD. -0.9257850 0.0000041 + 13 SYM.CRD. -3.0747147 0.0000763 + 14 SYM.CRD. 0.2065657 0.0000325 + 15 SYM.CRD. 1.3135032 0.0000666 + 16 SYM.CRD. 1.6242816 0.0000042 + 17 SYM.CRD. 0.4220091 -0.0000453 + 18 SYM.CRD. -0.6169991 0.0000514 + 19 SYM.CRD. 0.1641852 0.0000479 + 20 SYM.CRD. -1.5700607 -0.0000033 + 21 SYM.CRD. -1.1441885 -0.0000303 + 22 SYM.CRD. -0.4222968 -0.0000025 + 23 SYM.CRD. -1.7123274 -0.0000079 + 24 SYM.CRD. 0.8448451 -0.0000102 + 25 SYM.CRD. -0.1398232 -0.0000391 + 26 SYM.CRD. -0.3372918 0.0000356 + 27 SYM.CRD. 1.9864014 0.0000310 + 28 SYM.CRD. 0.1153359 -0.0000343 + 29 SYM.CRD. -0.7166770 0.0000458 + 30 SYM.CRD. -3.0193096 0.0000314 + 31 SYM.CRD. -0.6771934 0.0000969 + 32 SYM.CRD. -0.7209901 -0.0000269 + 33 SYM.CRD. 0.4898221 -0.0000256 + 34 SYM.CRD. -0.0363729 0.0000296 + 35 SYM.CRD. -0.6574193 -0.0001366 + 36 SYM.CRD. 0.4871984 -0.0000533 + 37 SYM.CRD. -0.0515001 -0.0000024 + 38 SYM.CRD. 0.2067709 -0.0000501 + 39 SYM.CRD. 0.1268859 -0.0000806 + 40 SYM.CRD. 0.1917500 -0.0000453 + 41 SYM.CRD. 0.1353447 -0.0001393 + 42 SYM.CRD. -0.8476251 0.0000004 + 43 SYM.CRD. 0.2495778 -0.0001789 + 44 SYM.CRD. 0.0546825 -0.0000338 + 45 SYM.CRD. 0.3297059 0.0000215 + 46 SYM.CRD. 0.1578243 0.0000295 + 47 SYM.CRD. 0.0685757 -0.0000001 + 48 SYM.CRD. 1.8991988 0.0000511 + 49 SYM.CRD. 0.3595044 0.0000601 + 50 SYM.CRD. -0.2176971 0.0000697 + 51 SYM.CRD. -0.3533115 0.0001399 + 52 SYM.CRD. 0.3696547 0.0000487 + 53 SYM.CRD. 0.5685428 0.0000116 + 54 SYM.CRD. -0.2660100 -0.0001894 + 55 SYM.CRD. -0.0264430 0.0000845 + 56 SYM.CRD. 0.1438549 -0.0000100 + 57 SYM.CRD. 0.2393842 0.0000754 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005430 RMS GRADIENT = 0.0001188 + + NSERCH: 25 E= -644.6757005434 GRAD. MAX= 0.0005430 R.M.S.= 0.0001188 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000016946 + PREDICTED ENERGY CHANGE WAS -0.0000011291 RATIO= 1.501 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.026457 + RADIUS OF STEP TAKEN= 0.02646 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003301 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0821692728 -0.1988694161 0.3016680545 + CARBON 6.0 0.7874207532 2.0614616830 -0.6169420545 + CARBON 6.0 2.8155184552 0.9323249132 -0.0009280281 + CARBON 6.0 2.1634748383 2.0658483396 -0.4650690080 + CARBON 6.0 -3.6156973176 0.9214638537 -0.1146256906 + CARBON 6.0 0.6951144420 -0.2269575215 0.1487926951 + CARBON 6.0 0.0606912320 0.9266828519 -0.3091740032 + OXYGEN 8.0 0.6247011862 -2.4818062806 0.8950011644 + OXYGEN 8.0 -1.9447915100 1.1859284579 1.6058963560 + OXYGEN 8.0 -1.3061651867 -1.5395321243 0.3173943444 + CARBON 6.0 0.0320480263 -1.5006045704 0.4896150491 + CARBON 6.0 -2.2436214574 1.0370396849 0.4479455596 + OXYGEN 8.0 -1.3063325612 0.9874425539 -0.5497939497 + HYDROGEN 1.0 -1.6783985954 -2.3822550484 0.5680939954 + HYDROGEN 1.0 2.5676802920 -1.0847008067 0.6562529566 + HYDROGEN 1.0 0.2635908681 2.9237827016 -0.9747831317 + HYDROGEN 1.0 3.8800250925 0.9293015885 0.1218248747 + HYDROGEN 1.0 2.7206057532 2.9498967509 -0.7059316302 + HYDROGEN 1.0 -3.7126345024 -0.0299553181 -0.6192431585 + HYDROGEN 1.0 -4.3422855157 0.9987185769 0.6777365059 + HYDROGEN 1.0 -3.7818390262 1.7014632125 -0.8457188595 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231091 1.0705833 + 2 STRETCH 1 6 2.6375599 1.3957367 + 3 STRETCH 1 3 2.6109463 1.3816534 + 4 STRETCH 2 7 2.6120498 1.3822373 + 5 STRETCH 2 4 2.6161682 1.3844167 + 6 STRETCH 2 16 2.0230181 1.0705352 + 7 STRETCH 3 4 2.6222037 1.3876106 + 8 STRETCH 3 17 2.0249644 1.0715651 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368201 1.0778388 + 11 STRETCH 5 12 2.8108277 1.4874261 + 12 STRETCH 5 21 2.0444873 1.0818962 + 13 STRETCH 5 19 2.0433820 1.0813113 + 14 STRETCH 6 11 2.7888628 1.4758027 + 15 STRETCH 6 7 2.6341943 1.3939557 + 16 STRETCH 7 13 2.6255250 1.3893681 + 17 STRETCH 8 11 2.2976554 1.2158670 + 18 STRETCH 9 12 2.2773490 1.2051213 + 19 STRETCH 10 14 1.8042578 0.9547722 + 20 STRETCH 10 11 2.5507731 1.3498111 + 21 STRETCH 12 13 2.5886173 1.3698374 + 22 BEND 1 3 17 2.0942585 119.9921705 + 23 BEND 1 3 4 2.0859286 119.5149026 + 24 BEND 1 6 11 2.0248031 116.0126747 + 25 BEND 1 6 7 2.0619271 118.1397220 + 26 BEND 2 7 13 2.0295638 116.2854422 + 27 BEND 2 4 3 2.0957480 120.0775128 + 28 BEND 2 7 6 2.1098251 120.8840727 + 29 BEND 2 4 18 2.0879086 119.6283484 + 30 BEND 3 1 6 2.1176039 121.3297648 + 31 BEND 3 1 15 2.1051286 120.6149857 + 32 BEND 3 4 18 2.0995264 120.2940001 + 33 BEND 4 3 17 2.1029968 120.4928437 + 34 BEND 4 2 16 2.1182061 121.3642678 + 35 BEND 4 2 7 2.0952758 120.0504610 + 36 BEND 5 12 13 1.9314413 110.6634330 + 37 BEND 5 12 9 2.2164874 126.9953723 + 38 BEND 6 11 8 2.1585030 123.6731100 + 39 BEND 6 7 13 2.1422981 122.7446405 + 40 BEND 6 1 15 2.0604342 118.0541828 + 41 BEND 6 11 10 2.0273474 116.1584519 + 42 BEND 7 13 12 2.1515691 123.2758299 + 43 BEND 7 6 11 2.1964480 125.8472022 + 44 BEND 7 2 16 2.0696962 118.5848569 + 45 BEND 8 11 10 2.0972970 120.1662666 + 46 BEND 9 12 13 2.1349018 122.3208652 + 47 BEND 11 10 14 1.9589386 112.2389119 + 48 BEND 12 5 19 1.9045239 109.1211833 + 49 BEND 12 5 21 1.9190088 109.9511026 + 50 BEND 12 5 20 1.9158270 109.7688042 + 51 BEND 19 5 21 1.8809765 107.7720172 + 52 BEND 19 5 20 1.9237827 110.2246282 + 53 BEND 20 5 21 1.9193898 109.9729356 + 54 TORSION 1 6 7 13 3.0927225 177.1999470 + 55 TORSION 1 3 4 18 -3.1390308 -179.8532165 + 56 TORSION 1 6 7 2 0.0121367 0.6953842 + 57 TORSION 1 3 4 2 0.0049345 0.2827281 + 58 TORSION 1 6 11 10 -3.1192901 -178.7221576 + 59 TORSION 1 6 11 8 0.0129362 0.7411873 + 60 TORSION 2 7 6 11 -3.1252607 -179.0642471 + 61 TORSION 2 4 3 17 -3.1384888 -179.8221611 + 62 TORSION 2 7 13 12 -1.9097255 -109.4192115 + 63 TORSION 3 1 6 7 -0.0096375 -0.5521857 + 64 TORSION 3 4 2 16 -3.1398951 -179.9027382 + 65 TORSION 3 4 2 7 -0.0024477 -0.1402441 + 66 TORSION 3 1 6 11 3.1281713 179.2310134 + 67 TORSION 4 2 7 13 -3.0906414 -177.0807055 + 68 TORSION 4 3 1 15 3.1361389 179.6875248 + 69 TORSION 4 2 7 6 -0.0062743 -0.3594923 + 70 TORSION 4 3 1 6 0.0012322 0.0706011 + 71 TORSION 5 12 13 7 -3.0161088 -172.8103062 + 72 TORSION 6 11 10 14 -3.1246202 -179.0275505 + 73 TORSION 6 7 13 12 1.2902588 73.9263809 + 74 TORSION 6 7 2 16 3.1312875 179.4095565 + 75 TORSION 6 1 3 17 -3.1385391 -179.8250427 + 76 TORSION 7 6 11 10 0.0181862 1.0419930 + 77 TORSION 7 6 11 8 -3.1327728 -179.4946621 + 78 TORSION 7 2 4 18 3.1415018 179.9947931 + 79 TORSION 7 6 1 15 3.1384753 179.8213865 + 80 TORSION 7 13 12 9 0.1522559 8.7236177 + 81 TORSION 8 11 10 14 0.0259883 1.4890198 + 82 TORSION 9 12 5 19 -2.1019364 -120.4320842 + 83 TORSION 9 12 5 21 2.1216922 121.5640057 + 84 TORSION 9 12 5 20 0.0080105 0.4589657 + 85 TORSION 11 6 1 15 -0.0069013 -0.3954144 + 86 TORSION 11 6 7 13 -0.0446749 -2.5596843 + 87 TORSION 13 12 5 19 1.0679835 61.1909446 + 88 TORSION 13 12 5 21 -0.9915733 -56.8129655 + 89 TORSION 13 12 5 20 -3.1052550 -177.9180055 + 90 TORSION 13 7 2 16 0.0469204 2.6883433 + 91 TORSION 15 1 3 17 -0.0036324 -0.2081190 + 92 TORSION 16 2 4 18 0.0040544 0.2322989 + 93 TORSION 17 3 4 18 0.0007312 0.0418943 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7621215 * 1.3816534 * 2.3923718 * 5.8218666 + 2 CARB 2.7621215 * 0.0000000 2.4015835 * 1.3844167 * 4.5759551 + 3 CARB 1.3816534 * 2.4015835 * 0.0000000 1.3876106 * 6.4322299 + 4 CARB 2.3923718 * 1.3844167 * 1.3876106 * 0.0000000 5.9018012 + 5 CARB 5.8218666 4.5759551 6.4322299 5.9018012 0.0000000 + 6 CARB 1.3957367 * 2.4148981 * 2.4212528 * 2.7910334 * 4.4689326 + 7 CARB 2.3929834 * 1.3822373 * 2.7720246 * 2.3966018 * 3.6815362 + 8 OXYG 2.7727348 * 4.7910055 4.1543545 4.9898675 5.5301513 + 9 OXYG 4.4536603 3.6294012 5.0305815 4.6841231 2.4128953 * + 10 OXYG 3.6439586 4.2688691 4.8166049 5.0645256 3.4025110 + 11 CARB 2.4357413 * 3.8057026 3.7292742 4.2630961 4.4201322 + 12 CARB 4.5012591 3.3720384 5.0800934 4.6167673 1.4874261 * + 13 OXYG 3.6897518 2.3541089 * 4.1585992 3.6345152 2.3509339 * + 14 HYDR 4.3566072 5.2183516 5.6129775 5.9676663 3.8902174 + 15 HYDR 1.0705833 * 3.8325824 2.1358144 * 3.3684870 6.5462286 + 16 HYDR 3.8324289 1.0705352 * 3.3803302 2.1460240 * 4.4494975 + 17 HYDR 2.1301171 * 3.3751688 1.0715651 * 2.1407307 * 7.4994550 + 18 HYDR 3.3671333 2.1294225 * 2.1393070 * 1.0723578 * 6.6792903 + 19 HYDR 5.8699540 4.9623107 6.6275997 6.2405788 1.0813113 * + 20 HYDR 6.5459349 5.3962489 7.1902122 6.6910155 1.0778388 * + 21 HYDR 6.2701160 4.5891255 6.6955486 5.9686203 1.0818962 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957367 * 2.3929834 * 2.7727348 * 4.4536603 3.6439586 + 2 CARB 2.4148981 * 1.3822373 * 4.7910055 3.6294012 4.2688691 + 3 CARB 2.4212528 * 2.7720246 * 4.1543545 5.0305815 4.8166049 + 4 CARB 2.7910334 * 2.3966018 * 4.9898675 4.6841231 5.0645256 + 5 CARB 4.4689326 3.6815362 5.5301513 2.4128953 * 3.4025110 + 6 CARB 0.0000000 1.3939557 * 2.3761583 * 3.3299401 2.3992496 * + 7 CARB 1.3939557 * 0.0000000 3.6586805 2.7850788 * 2.8884426 * + 8 OXYG 2.3761583 * 3.6586805 0.0000000 4.5343073 2.2248045 * + 9 OXYG 3.3299401 2.7850788 * 4.5343073 0.0000000 3.0815932 + 10 OXYG 2.3992496 * 2.8884426 * 2.2248045 * 3.0815932 0.0000000 + 11 CARB 1.4758027 * 2.5555055 * 1.2158670 * 3.5173055 1.3498111 * + 12 CARB 3.2129971 2.4280168 * 4.5617333 1.2051213 * 2.7449208 * + 13 OXYG 2.4430679 * 1.3893681 * 4.2251641 2.2569952 * 2.6716318 * + 14 HYDR 3.2333706 3.8396748 2.3283143 * 3.7255781 0.9547722 * + 15 HYDR 2.1212596 * 3.3559958 2.4050098 * 5.1400371 3.9151469 + 16 HYDR 3.3728029 2.1148550 * 5.7312203 3.8153632 4.9045934 + 17 HYDR 3.3884094 3.8435762 4.7781369 6.0163788 5.7471695 + 18 HYDR 3.8633628 3.3654058 6.0381454 5.4974598 6.1169479 + 19 HYDR 4.4784975 3.9050335 5.2073976 3.0910982 2.9911881 * + 20 HYDR 5.2112822 4.5128024 6.0689549 2.5776939 * 3.9737375 + 21 HYDR 4.9750349 3.9564130 6.3203992 3.1065957 4.2409721 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4357413 * 4.5012591 3.6897518 4.3566072 1.0705833 * + 2 CARB 3.8057026 3.3720384 2.3541089 * 5.2183516 3.8325824 + 3 CARB 3.7292742 5.0800934 4.1585992 5.6129775 2.1358144 * + 4 CARB 4.2630961 4.6167673 3.6345152 5.9676663 3.3684870 + 5 CARB 4.4201322 1.4874261 * 2.3509339 * 3.8902174 6.5462286 + 6 CARB 1.4758027 * 3.2129971 2.4430679 * 3.2333706 2.1212596 * + 7 CARB 2.5555055 * 2.4280168 * 1.3893681 * 3.8396748 3.3559958 + 8 OXYG 1.2158670 * 4.5617333 4.2251641 2.3283143 * 2.4050098 * + 9 OXYG 3.5173055 1.2051213 * 2.2569952 * 3.7255781 5.1400371 + 10 OXYG 1.3498111 * 2.7449208 * 2.6716318 * 0.9547722 * 3.9151469 + 11 CARB 0.0000000 3.4088189 3.0103176 1.9259009 * 2.5749126 * + 12 CARB 3.4088189 0.0000000 1.3698374 * 3.4677787 5.2624898 + 13 OXYG 3.0103176 1.3698374 * 0.0000000 3.5697295 4.5559086 + 14 HYDR 1.9259009 * 3.4677787 3.5697295 0.0000000 4.4407888 + 15 HYDR 2.5749126 * 5.2624898 4.5559086 4.4407888 0.0000000 + 16 HYDR 4.6661844 3.4452968 2.5287721 * 5.8571179 4.9027591 + 17 HYDR 4.5658122 6.1332707 5.2299864 6.4854944 2.4625328 * + 18 HYDR 5.3352260 5.4437126 4.4823920 7.0289561 4.2610926 + 19 HYDR 4.1731311 2.1060317 * 2.6134672 * 3.3288435 6.4947465 + 20 HYDR 5.0415077 2.1115547 * 3.2747471 4.3057285 7.2172519 + 21 HYDR 5.1557821 2.1168702 * 2.5933625 * 4.8062546 7.0947181 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8324289 2.1301171 * 3.3671333 5.8699540 6.5459349 + 2 CARB 1.0705352 * 3.3751688 2.1294225 * 4.9623107 5.3962489 + 3 CARB 3.3803302 1.0715651 * 2.1393070 * 6.6275997 7.1902122 + 4 CARB 2.1460240 * 2.1407307 * 1.0723578 * 6.2405788 6.6910155 + 5 CARB 4.4494975 7.4994550 6.6792903 1.0813113 * 1.0778388 * + 6 CARB 3.3728029 3.3884094 3.8633628 4.4784975 5.2112822 + 7 CARB 2.1148550 * 3.8435762 3.3654058 3.9050335 4.5128024 + 8 OXYG 5.7312203 4.7781369 6.0381454 5.2073976 6.0689549 + 9 OXYG 3.8153632 6.0163788 5.4974598 3.0910982 2.5776939 * + 10 OXYG 4.9045934 5.7471695 6.1169479 2.9911881 * 3.9737375 + 11 CARB 4.6661844 4.5658122 5.3352260 4.1731311 5.0415077 + 12 CARB 3.4452968 6.1332707 5.4437126 2.1060317 * 2.1115547 * + 13 OXYG 2.5287721 * 5.2299864 4.4823920 2.6134672 * 3.2747471 + 14 HYDR 5.8571179 6.4854944 7.0289561 3.3288435 4.3057285 + 15 HYDR 4.9027591 2.4625328 * 4.2610926 6.4947465 7.2172519 + 16 HYDR 0.0000000 4.2730669 2.4718182 * 4.9660190 5.2584019 + 17 HYDR 4.2730669 0.0000000 2.4722942 * 7.6888124 8.2413742 + 18 HYDR 2.4718182 * 2.4722942 * 0.0000000 7.0903888 7.4569476 + 19 HYDR 4.9660190 7.6888124 7.0903888 0.0000000 1.7710976 * + 20 HYDR 5.2584019 8.2413742 7.4569476 1.7710976 * 0.0000000 + 21 HYDR 4.2280286 7.7612200 6.6226818 1.7475385 * 1.7688602 * + + 21 HYDR + + 1 CARB 6.2701160 + 2 CARB 4.5891255 + 3 CARB 6.6955486 + 4 CARB 5.9686203 + 5 CARB 1.0818962 * + 6 CARB 4.9750349 + 7 CARB 3.9564130 + 8 OXYG 6.3203992 + 9 OXYG 3.1065957 + 10 OXYG 4.2409721 + 11 CARB 5.1557821 + 12 CARB 2.1168702 * + 13 OXYG 2.5933625 * + 14 HYDR 4.8062546 + 15 HYDR 7.0947181 + 16 HYDR 4.2280286 + 17 HYDR 7.7612200 + 18 HYDR 6.6226818 + 19 HYDR 1.7475385 * + 20 HYDR 1.7688602 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756271319 -644.6756271319 0.002222550 0.001013230 0.000000000 0.000000000 26080949 590421 + 2 1 0 -644.6756938200 -0.0000666882 0.001157187 0.000368519 0.000000000 0.000000000 23132477 755986 + 3 2 0 -644.6757022599 -0.0000084399 0.000210708 0.000073652 0.000000000 0.000000000 22171255 782473 + 4 3 0 -644.6757024756 -0.0000002157 0.000136431 0.000029438 0.000000000 0.000000000 20321615 830955 + 5 4 0 -644.6757025418 -0.0000000661 0.000040528 0.000008286 0.000000000 0.000000000 19914331 840986 + 6 5 0 -644.6757025464 -0.0000000047 0.000023955 0.000005096 0.000000000 0.000000000 18283083 875065 + 7 6 0 -644.6757025479 -0.0000000015 0.000011410 0.000001860 0.000000000 0.000000000 16983716 905325 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.3 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757025479 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.34 TOTAL CPU TIME = 361.9 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 362.1 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.18 TOTAL CPU TIME = 365.2 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.5 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 26 ENERGY= -644.6757025 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003936 -0.0000309 0.0004864 + 2 CARBON 6.0 -0.0002991 -0.0001821 -0.0000026 + 3 CARBON 6.0 0.0000752 0.0002225 -0.0001200 + 4 CARBON 6.0 0.0001914 -0.0000910 -0.0000312 + 5 CARBON 6.0 -0.0000467 0.0000696 0.0000355 + 6 CARBON 6.0 0.0001674 -0.0001733 -0.0000897 + 7 CARBON 6.0 -0.0000179 0.0003275 0.0000002 + 8 OXYGEN 8.0 -0.0000331 0.0000153 0.0000460 + 9 OXYGEN 8.0 0.0000372 0.0001698 0.0000022 + 10 OXYGEN 8.0 0.0000178 0.0000583 0.0001052 + 11 CARBON 6.0 0.0000326 -0.0000121 -0.0001577 + 12 CARBON 6.0 -0.0000436 -0.0003582 0.0000805 + 13 OXYGEN 8.0 0.0000543 -0.0000032 -0.0000675 + 14 HYDROGEN 1.0 -0.0000075 -0.0000680 -0.0000505 + 15 HYDROGEN 1.0 0.0001305 0.0000092 -0.0001638 + 16 HYDROGEN 1.0 0.0000817 0.0000530 0.0000110 + 17 HYDROGEN 1.0 0.0000021 -0.0000620 -0.0000194 + 18 HYDROGEN 1.0 -0.0000120 0.0000063 -0.0000110 + 19 HYDROGEN 1.0 0.0000383 0.0000312 -0.0000508 + 20 HYDROGEN 1.0 -0.0000070 0.0000119 -0.0000100 + 21 HYDROGEN 1.0 0.0000319 0.0000064 0.0000072 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7146622 0.0000546 + 2 SYM.CRD. 0.9144156 -0.0000125 + 3 SYM.CRD. 0.1434088 -0.0000405 + 4 SYM.CRD. -0.7783760 0.0000386 + 5 SYM.CRD. 1.4604570 -0.0000661 + 6 SYM.CRD. -2.8497744 0.0000599 + 7 SYM.CRD. 0.9047868 0.0001248 + 8 SYM.CRD. 0.2544845 0.0000771 + 9 SYM.CRD. 1.5186885 0.0000013 + 10 SYM.CRD. 0.8302974 0.0000850 + 11 SYM.CRD. 0.2788728 -0.0000592 + 12 SYM.CRD. -0.9232042 0.0000113 + 13 SYM.CRD. -3.0733240 0.0000688 + 14 SYM.CRD. 0.2066562 0.0000381 + 15 SYM.CRD. 1.3138651 0.0000575 + 16 SYM.CRD. 1.6243515 -0.0000289 + 17 SYM.CRD. 0.4264953 -0.0000027 + 18 SYM.CRD. -0.6205312 0.0000688 + 19 SYM.CRD. 0.1660652 0.0000254 + 20 SYM.CRD. -1.5722397 0.0000019 + 21 SYM.CRD. -1.1433822 -0.0000318 + 22 SYM.CRD. -0.4212825 -0.0000021 + 23 SYM.CRD. -1.7132021 -0.0000028 + 24 SYM.CRD. 0.8425759 -0.0000132 + 25 SYM.CRD. -0.1396023 -0.0000215 + 26 SYM.CRD. -0.3375792 0.0000262 + 27 SYM.CRD. 1.9844960 0.0000162 + 28 SYM.CRD. 0.1211733 -0.0000209 + 29 SYM.CRD. -0.7125713 0.0000742 + 30 SYM.CRD. -3.0172086 0.0000375 + 31 SYM.CRD. -0.6803960 0.0000798 + 32 SYM.CRD. -0.7173472 -0.0000236 + 33 SYM.CRD. 0.4914937 -0.0000040 + 34 SYM.CRD. -0.0346855 0.0000259 + 35 SYM.CRD. -0.6532097 -0.0000940 + 36 SYM.CRD. 0.4904676 0.0000053 + 37 SYM.CRD. -0.0502003 0.0000130 + 38 SYM.CRD. 0.2073748 -0.0000393 + 39 SYM.CRD. 0.1281014 -0.0000717 + 40 SYM.CRD. 0.1913924 -0.0000754 + 41 SYM.CRD. 0.1362042 -0.0002014 + 42 SYM.CRD. -0.8476815 -0.0000016 + 43 SYM.CRD. 0.2498331 -0.0003063 + 44 SYM.CRD. 0.0541710 -0.0001026 + 45 SYM.CRD. 0.3299750 0.0001300 + 46 SYM.CRD. 0.1576317 -0.0000297 + 47 SYM.CRD. 0.0686054 0.0000155 + 48 SYM.CRD. 1.8984167 0.0001029 + 49 SYM.CRD. 0.3599172 0.0000091 + 50 SYM.CRD. -0.2176113 0.0000815 + 51 SYM.CRD. -0.3532266 0.0001367 + 52 SYM.CRD. 0.3683827 0.0000545 + 53 SYM.CRD. 0.5685752 -0.0000168 + 54 SYM.CRD. -0.2648643 -0.0001119 + 55 SYM.CRD. -0.0277374 0.0000761 + 56 SYM.CRD. 0.1439159 -0.0000185 + 57 SYM.CRD. 0.2395562 0.0000849 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004863 RMS GRADIENT = 0.0001323 + + NSERCH: 26 E= -644.6757025479 GRAD. MAX= 0.0004863 R.M.S.= 0.0001323 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000020045 + PREDICTED ENERGY CHANGE WAS -0.0000013771 RATIO= 1.456 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022962 + RADIUS OF STEP TAKEN= 0.02296 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002367 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0819815227 -0.1991331519 0.3004714075 + CARBON 6.0 0.7884613980 2.0620573181 -0.6174725624 + CARBON 6.0 2.8160475707 0.9315379678 -0.0024040828 + CARBON 6.0 2.1646010942 2.0655098408 -0.4661397580 + CARBON 6.0 -3.6154386776 0.9205679922 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727059 + CARBON 6.0 0.0609929487 0.9278304398 -0.3094436539 + OXYGEN 8.0 0.6225620783 -2.4787575125 0.9013128098 + OXYGEN 8.0 -1.9444620522 1.1798351187 1.6071489254 + OXYGEN 8.0 -1.3062866331 -1.5395199426 0.3118617865 + CARBON 6.0 0.0310537751 -1.4991780396 0.4903984862 + CARBON 6.0 -2.2433242578 1.0362399106 0.4485345901 + OXYGEN 8.0 -1.3061156370 0.9901955347 -0.5493162198 + HYDROGEN 1.0 -1.6792295971 -2.3816273468 0.5635825076 + HYDROGEN 1.0 2.5667447719 -1.0852082231 0.6554903779 + HYDROGEN 1.0 0.2649827541 2.9248247857 -0.9747551401 + HYDROGEN 1.0 3.8805988774 0.9276358824 0.1199326641 + HYDROGEN 1.0 2.7220289236 2.9493325237 -0.7071453373 + HYDROGEN 1.0 -3.7129484265 -0.0326421514 -0.6151484126 + HYDROGEN 1.0 -4.3419015317 1.0003151316 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141671 -0.8474638040 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231217 1.0705900 + 2 STRETCH 1 6 2.6375059 1.3957081 + 3 STRETCH 1 3 2.6109720 1.3816670 + 4 STRETCH 2 7 2.6120380 1.3822311 + 5 STRETCH 2 4 2.6162122 1.3844400 + 6 STRETCH 2 16 2.0230207 1.0705365 + 7 STRETCH 3 4 2.6221101 1.3875610 + 8 STRETCH 3 17 2.0249637 1.0715647 + 9 STRETCH 4 18 2.0264631 1.0723582 + 10 STRETCH 5 20 2.0368552 1.0778574 + 11 STRETCH 5 12 2.8108293 1.4874269 + 12 STRETCH 5 21 2.0443667 1.0818323 + 13 STRETCH 5 19 2.0434768 1.0813614 + 14 STRETCH 6 11 2.7888922 1.4758183 + 15 STRETCH 6 7 2.6342494 1.3939848 + 16 STRETCH 7 13 2.6255729 1.3893934 + 17 STRETCH 8 11 2.2976368 1.2158571 + 18 STRETCH 9 12 2.2773553 1.2051246 + 19 STRETCH 10 14 1.8042625 0.9547747 + 20 STRETCH 10 11 2.5507676 1.3498082 + 21 STRETCH 12 13 2.5884323 1.3697395 + 22 BEND 1 3 17 2.0941716 119.9871926 + 23 BEND 1 3 4 2.0858784 119.5120262 + 24 BEND 1 6 11 2.0247248 116.0081840 + 25 BEND 1 6 7 2.0619465 118.1408312 + 26 BEND 2 7 13 2.0292388 116.2668177 + 27 BEND 2 4 3 2.0957465 120.0774268 + 28 BEND 2 7 6 2.1097185 120.8779633 + 29 BEND 2 4 18 2.0876959 119.6161661 + 30 BEND 3 1 6 2.1176660 121.3333245 + 31 BEND 3 1 15 2.1053104 120.6253982 + 32 BEND 3 4 18 2.0997404 120.3062640 + 33 BEND 4 3 17 2.1031340 120.5007044 + 34 BEND 4 2 16 2.1182643 121.3676034 + 35 BEND 4 2 7 2.0953556 120.0550315 + 36 BEND 5 12 13 1.9316678 110.6764125 + 37 BEND 5 12 9 2.2162766 126.9832948 + 38 BEND 6 11 8 2.1584805 123.6718227 + 39 BEND 6 7 13 2.1427512 122.7705984 + 40 BEND 6 1 15 2.0601950 118.0404770 + 41 BEND 6 11 10 2.0272335 116.1519231 + 42 BEND 7 13 12 2.1519478 123.2975240 + 43 BEND 7 6 11 2.1965087 125.8506777 + 44 BEND 7 2 16 2.0695596 118.5770284 + 45 BEND 8 11 10 2.0974275 120.1737438 + 46 BEND 9 12 13 2.1349539 122.3238490 + 47 BEND 11 10 14 1.9589597 112.2401206 + 48 BEND 12 5 19 1.9039303 109.0871733 + 49 BEND 12 5 21 1.9198715 110.0005328 + 50 BEND 12 5 20 1.9156276 109.7573754 + 51 BEND 19 5 21 1.8812772 107.7892452 + 52 BEND 19 5 20 1.9231809 110.1901514 + 53 BEND 20 5 21 1.9196267 109.9865078 + 54 TORSION 1 6 7 13 3.0928783 177.2088718 + 55 TORSION 1 3 4 18 -3.1391894 -179.8623026 + 56 TORSION 1 6 7 2 0.0118678 0.6799759 + 57 TORSION 1 3 4 2 0.0048137 0.2758060 + 58 TORSION 1 6 11 10 -3.1130826 -178.3664965 + 59 TORSION 1 6 11 8 0.0184398 1.0565247 + 60 TORSION 2 7 6 11 -3.1260534 -179.1096648 + 61 TORSION 2 4 3 17 -3.1385385 -179.8250072 + 62 TORSION 2 7 13 12 -1.9135655 -109.6392243 + 63 TORSION 3 1 6 7 -0.0093697 -0.5368448 + 64 TORSION 3 4 2 16 -3.1401832 -179.9192451 + 65 TORSION 3 4 2 7 -0.0023278 -0.1333710 + 66 TORSION 3 1 6 11 3.1289117 179.2734369 + 67 TORSION 4 2 7 13 -3.0909862 -177.1004651 + 68 TORSION 4 3 1 15 3.1369565 179.7343702 + 69 TORSION 4 2 7 6 -0.0061952 -0.3549574 + 70 TORSION 4 3 1 6 0.0011556 0.0662084 + 71 TORSION 5 12 13 7 -3.0139374 -172.6858945 + 72 TORSION 6 11 10 14 -3.1246925 -179.0316930 + 73 TORSION 6 7 13 12 1.2860067 73.6827589 + 74 TORSION 6 7 2 16 3.1317638 179.4368490 + 75 TORSION 6 1 3 17 -3.1386867 -179.8335038 + 76 TORSION 7 6 11 10 0.0249078 1.4271094 + 77 TORSION 7 6 11 8 -3.1267551 -179.1498694 + 78 TORSION 7 2 4 18 -3.1415266 -179.9962180 + 79 TORSION 7 6 1 15 3.1378696 179.7866846 + 80 TORSION 7 13 12 9 0.1517366 8.6938663 + 81 TORSION 8 11 10 14 0.0265943 1.5237422 + 82 TORSION 9 12 5 19 -2.0926366 -119.8992461 + 83 TORSION 9 12 5 21 2.1304752 122.0672357 + 84 TORSION 9 12 5 20 0.0160760 0.9210852 + 85 TORSION 11 6 1 15 -0.0070343 -0.4030338 + 86 TORSION 11 6 7 13 -0.0450429 -2.5807690 + 87 TORSION 13 12 5 19 1.0744313 61.5603802 + 88 TORSION 13 12 5 21 -0.9856422 -56.4731379 + 89 TORSION 13 12 5 20 -3.1000414 -177.6192884 + 90 TORSION 13 7 2 16 0.0469728 2.6913414 + 91 TORSION 15 1 3 17 -0.0028858 -0.1653421 + 92 TORSION 16 2 4 18 0.0038032 0.2179079 + 93 TORSION 17 3 4 18 0.0006438 0.0368843 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620278 * 1.3816670 * 2.3923057 * 5.8211727 + 2 CARB 2.7620278 * 0.0000000 2.4015597 * 1.3844400 * 4.5772146 + 3 CARB 1.3816670 * 2.4015597 * 0.0000000 1.3875610 * 6.4324624 + 4 CARB 2.3923057 * 1.3844400 * 1.3875610 * 0.0000000 5.9028643 + 5 CARB 5.8211727 4.5772146 6.4324624 5.9028643 0.0000000 + 6 CARB 1.3957081 * 2.4148450 * 2.4212820 * 2.7910214 * 4.4679417 + 7 CARB 2.3929977 * 1.3822311 * 2.7721135 * 2.3966717 * 3.6816341 + 8 OXYG 2.7726527 * 4.7909530 4.1542987 4.9898073 5.5269135 + 9 OXYG 4.4521015 3.6326474 5.0313780 4.6869335 2.4127740 * + 10 OXYG 3.6437793 4.2688395 4.8164852 5.0644435 3.4008102 + 11 CARB 2.4356711 * 3.8057117 3.7292660 4.2630962 4.4178372 + 12 CARB 4.5007043 3.3734844 5.0805070 4.6179900 1.4874269 * + 13 OXYG 3.6899653 2.3538874 * 4.1586997 3.6344317 2.3510394 * + 14 HYDR 4.3565144 5.2183066 5.6129246 5.9676119 3.8874691 + 15 HYDR 1.0705900 * 3.8324935 2.1359406 * 3.3685009 6.5448094 + 16 HYDR 3.8323362 1.0705365 * 3.3803240 2.1460805 * 4.4514879 + 17 HYDR 2.1300768 * 3.3752026 1.0715647 * 2.1407677 * 7.4996879 + 18 HYDR 3.3671632 2.1293149 * 2.1393912 * 1.0723582 * 6.6806655 + 19 HYDR 5.8691815 4.9649231 6.6281889 6.2425983 1.0813614 * + 20 HYDR 6.5458175 5.3969459 7.1905747 6.6917134 1.0778574 * + 21 HYDR 6.2687413 4.5901047 6.6954051 5.9695426 1.0818323 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957081 * 2.3929977 * 2.7726527 * 4.4521015 3.6437793 + 2 CARB 2.4148450 * 1.3822311 * 4.7909530 3.6326474 4.2688395 + 3 CARB 2.4212820 * 2.7721135 * 4.1542987 5.0313780 4.8164852 + 4 CARB 2.7910214 * 2.3966717 * 4.9898073 4.6869335 5.0644435 + 5 CARB 4.4679417 3.6816341 5.5269135 2.4127740 * 3.4008102 + 6 CARB 0.0000000 1.3939848 * 2.3761498 * 3.3273076 2.3991757 * + 7 CARB 1.3939848 * 0.0000000 3.6587064 2.7854413 * 2.8884757 * + 8 OXYG 2.3761498 * 3.6587064 0.0000000 4.5247229 2.2248769 * + 9 OXYG 3.3273076 2.7854413 * 4.5247229 0.0000000 3.0789493 + 10 OXYG 2.3991757 * 2.8884757 * 2.2248769 * 3.0789493 0.0000000 + 11 CARB 1.4758183 * 2.5555849 * 1.2158571 * 3.5109694 1.3498082 * + 12 CARB 3.2119714 2.4282013 * 4.5577977 1.2051246 * 2.7443137 * + 13 OXYG 2.4434178 * 1.3893934 * 4.2258440 2.2569429 * 2.6722814 * + 14 HYDR 3.2333345 3.8396693 2.3284632 * 3.7206712 0.9547747 * + 15 HYDR 2.1210907 * 3.3559223 2.4046319 * 5.1368339 3.9146969 + 16 HYDR 3.3727229 2.1147666 * 5.7311601 3.8200607 4.9045534 + 17 HYDR 3.3883887 3.8436641 4.7779572 6.0172046 5.7469536 + 18 HYDR 3.8633500 3.3653751 6.0381338 5.5012014 6.1168209 + 19 HYDR 4.4776247 3.9062254 5.2038242 3.0880820 2.9869800 * + 20 HYDR 5.2109596 4.5129183 6.0662646 2.5773334 * 3.9749238 + 21 HYDR 4.9731362 3.9556373 6.3166715 3.1093797 4.2371247 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4356711 * 4.5007043 3.6899653 4.3565144 1.0705900 * + 2 CARB 3.8057117 3.3734844 2.3538874 * 5.2183066 3.8324935 + 3 CARB 3.7292660 5.0805070 4.1586997 5.6129246 2.1359406 * + 4 CARB 4.2630962 4.6179900 3.6344317 5.9676119 3.3685009 + 5 CARB 4.4178372 1.4874269 * 2.3510394 * 3.8874691 6.5448094 + 6 CARB 1.4758183 * 3.2119714 2.4434178 * 3.2333345 2.1210907 * + 7 CARB 2.5555849 * 2.4282013 * 1.3893934 * 3.8396693 3.3559223 + 8 OXYG 1.2158571 * 4.5577977 4.2258440 2.3284632 * 2.4046319 * + 9 OXYG 3.5109694 1.2051246 * 2.2569429 * 3.7206712 5.1368339 + 10 OXYG 1.3498082 * 2.7443137 * 2.6722814 * 0.9547747 * 3.9146969 + 11 CARB 0.0000000 3.4063018 3.0109815 1.9259133 * 2.5745592 * + 12 CARB 3.4063018 0.0000000 1.3697395 * 3.4660143 5.2611916 + 13 OXYG 3.0109815 1.3697395 * 0.0000000 3.5702867 4.5560847 + 14 HYDR 1.9259133 * 3.4660143 3.5702867 0.0000000 4.4404333 + 15 HYDR 2.5745592 * 5.2611916 4.5560847 4.4404333 0.0000000 + 16 HYDR 4.6661760 3.4473338 2.5282679 * 5.8570367 4.9026700 + 17 HYDR 4.5657057 6.1336945 5.2300875 6.4853482 2.4626360 * + 18 HYDR 5.3352324 5.4452045 4.4820839 7.0288661 4.2612684 + 19 HYDR 4.1701935 2.1056414 * 2.6159845 * 3.3231236 6.4928395 + 20 HYDR 5.0403891 2.1114268 * 3.2746320 4.3058709 7.2166005 + 21 HYDR 5.1524869 2.1174393 * 2.5917748 * 4.8015985 7.0926344 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323362 2.1300768 * 3.3671632 5.8691815 6.5458175 + 2 CARB 1.0705365 * 3.3752026 2.1293149 * 4.9649231 5.3969459 + 3 CARB 3.3803240 1.0715647 * 2.1393912 * 6.6281889 7.1905747 + 4 CARB 2.1460805 * 2.1407677 * 1.0723582 * 6.2425983 6.6917134 + 5 CARB 4.4514879 7.4996879 6.6806655 1.0813614 * 1.0778574 * + 6 CARB 3.3727229 3.3883887 3.8633500 4.4776247 5.2109596 + 7 CARB 2.1147666 * 3.8436641 3.3653751 3.9062254 4.5129183 + 8 OXYG 5.7311601 4.7779572 6.0381338 5.2038242 6.0662646 + 9 OXYG 3.8200607 6.0172046 5.5012014 3.0880820 2.5773334 * + 10 OXYG 4.9045534 5.7469536 6.1168209 2.9869800 * 3.9749238 + 11 CARB 4.6661760 4.5657057 5.3352324 4.1701935 5.0403891 + 12 CARB 3.4473338 6.1336945 5.4452045 2.1056414 * 2.1114268 * + 13 OXYG 2.5282679 * 5.2300875 4.4820839 2.6159845 * 3.2746320 + 14 HYDR 5.8570367 6.4853482 7.0288661 3.3231236 4.3058709 + 15 HYDR 4.9026700 2.4626360 * 4.2612684 6.4928395 7.2166005 + 16 HYDR 0.0000000 4.2731469 2.4716981 * 4.9698958 5.2592596 + 17 HYDR 4.2731469 0.0000000 2.4725694 * 7.6892418 8.2417597 + 18 HYDR 2.4716981 * 2.4725694 * 0.0000000 7.0929239 7.4577024 + 19 HYDR 4.9698958 7.6892418 7.0929239 0.0000000 1.7707823 * + 20 HYDR 5.2592596 8.2417597 7.4577024 1.7707823 * 0.0000000 + 21 HYDR 4.2301446 7.7611936 6.6241821 1.7477191 * 1.7689699 * + + 21 HYDR + + 1 CARB 6.2687413 + 2 CARB 4.5901047 + 3 CARB 6.6954051 + 4 CARB 5.9695426 + 5 CARB 1.0818323 * + 6 CARB 4.9731362 + 7 CARB 3.9556373 + 8 OXYG 6.3166715 + 9 OXYG 3.1093797 + 10 OXYG 4.2371247 + 11 CARB 5.1524869 + 12 CARB 2.1174393 * + 13 OXYG 2.5917748 * + 14 HYDR 4.8015985 + 15 HYDR 7.0926344 + 16 HYDR 4.2301446 + 17 HYDR 7.7611936 + 18 HYDR 6.6241821 + 19 HYDR 1.7477191 * + 20 HYDR 1.7689699 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 365.3 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 365.3 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756508646 -644.6756508646 0.001931986 0.000876398 0.000000000 0.000000000 26084776 590337 + 2 1 0 -644.6756981179 -0.0000472534 0.001002112 0.000317117 0.000000000 0.000000000 22982347 760083 + 3 2 0 -644.6757040622 -0.0000059442 0.000170747 0.000062928 0.000000000 0.000000000 21986859 787046 + 4 3 0 -644.6757042113 -0.0000001491 0.000109948 0.000025013 0.000000000 0.000000000 20102425 835655 + 5 4 0 -644.6757042555 -0.0000000442 0.000036079 0.000006875 0.000000000 0.000000000 19656431 846715 + 6 5 0 -644.6757042591 -0.0000000036 0.000019465 0.000002776 0.000000000 0.000000000 18163372 877936 + 7 6 0 -644.6757042599 -0.0000000008 0.000009561 0.000001583 0.000000000 0.000000000 16720341 910590 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757042599 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.23 TOTAL CPU TIME = 374.5 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 374.8 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 374.7 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 375.0 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 377.9 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.2 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 27 ENERGY= -644.6757043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003696 -0.0000522 0.0003876 + 2 CARBON 6.0 -0.0002917 -0.0001903 -0.0000260 + 3 CARBON 6.0 0.0000514 0.0002751 -0.0001110 + 4 CARBON 6.0 0.0002383 -0.0001283 0.0000095 + 5 CARBON 6.0 -0.0000049 0.0000103 -0.0000128 + 6 CARBON 6.0 0.0002142 -0.0001704 -0.0000778 + 7 CARBON 6.0 -0.0000295 0.0003078 -0.0000007 + 8 OXYGEN 8.0 -0.0000054 0.0000194 0.0000538 + 9 OXYGEN 8.0 0.0000206 0.0000402 -0.0000106 + 10 OXYGEN 8.0 0.0000235 0.0000794 0.0000865 + 11 CARBON 6.0 -0.0000051 -0.0000216 -0.0001214 + 12 CARBON 6.0 -0.0000270 -0.0000773 0.0000413 + 13 OXYGEN 8.0 0.0000383 -0.0000358 -0.0000312 + 14 HYDROGEN 1.0 -0.0000133 -0.0000693 -0.0000463 + 15 HYDROGEN 1.0 0.0001027 0.0000003 -0.0001326 + 16 HYDROGEN 1.0 0.0000701 0.0000529 0.0000238 + 17 HYDROGEN 1.0 0.0000016 -0.0000759 -0.0000176 + 18 HYDROGEN 1.0 -0.0000352 0.0000191 -0.0000169 + 19 HYDROGEN 1.0 0.0000201 0.0000084 -0.0000108 + 20 HYDROGEN 1.0 -0.0000064 -0.0000047 -0.0000043 + 21 HYDROGEN 1.0 0.0000075 0.0000128 0.0000176 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6940999 -0.0000121 + 2 SYM.CRD. 1.0266153 0.0000060 + 3 SYM.CRD. 0.1186348 -0.0000020 + 4 SYM.CRD. -0.8681503 -0.0000031 + 5 SYM.CRD. 1.4705456 -0.0000454 + 6 SYM.CRD. -2.7089909 0.0000421 + 7 SYM.CRD. 1.1289284 0.0000733 + 8 SYM.CRD. 0.1380451 -0.0000212 + 9 SYM.CRD. 1.5090886 0.0000192 + 10 SYM.CRD. 0.8290399 0.0000423 + 11 SYM.CRD. 0.2573064 -0.0000325 + 12 SYM.CRD. -0.4344766 0.0000326 + 13 SYM.CRD. -2.8493400 0.0000436 + 14 SYM.CRD. 0.2493709 0.0000224 + 15 SYM.CRD. 1.3274782 0.0000354 + 16 SYM.CRD. 1.6196893 -0.0000407 + 17 SYM.CRD. 0.2627293 0.0000205 + 18 SYM.CRD. -0.2705742 0.0000572 + 19 SYM.CRD. 0.3197776 0.0000015 + 20 SYM.CRD. -1.3306742 0.0000169 + 21 SYM.CRD. -1.0592085 -0.0000255 + 22 SYM.CRD. -0.0177629 -0.0000069 + 23 SYM.CRD. -1.8521989 0.0000073 + 24 SYM.CRD. 0.8021658 -0.0000035 + 25 SYM.CRD. -0.1641028 0.0000011 + 26 SYM.CRD. -0.3402815 0.0000083 + 27 SYM.CRD. 1.5639182 -0.0000029 + 28 SYM.CRD. 0.1790738 -0.0000144 + 29 SYM.CRD. -0.3863641 0.0000614 + 30 SYM.CRD. -2.7606319 0.0000216 + 31 SYM.CRD. 0.2087817 0.0000518 + 32 SYM.CRD. -0.4149807 -0.0000053 + 33 SYM.CRD. 0.3426383 0.0000089 + 34 SYM.CRD. 0.0207959 0.0000138 + 35 SYM.CRD. -0.7257059 -0.0000266 + 36 SYM.CRD. 0.4868648 0.0000561 + 37 SYM.CRD. -0.0434066 0.0000081 + 38 SYM.CRD. 0.2855824 -0.0000229 + 39 SYM.CRD. -0.5373498 -0.0000475 + 40 SYM.CRD. -0.0755072 -0.0000577 + 41 SYM.CRD. 0.0226137 -0.0001879 + 42 SYM.CRD. -0.3072794 0.0000053 + 43 SYM.CRD. 0.2965098 -0.0002710 + 44 SYM.CRD. 0.0497510 -0.0001166 + 45 SYM.CRD. 0.3229867 0.0001660 + 46 SYM.CRD. 0.1868446 -0.0000629 + 47 SYM.CRD. 0.0804644 0.0000154 + 48 SYM.CRD. 1.7713607 0.0001240 + 49 SYM.CRD. 0.2257793 -0.0000253 + 50 SYM.CRD. -0.5372460 0.0000656 + 51 SYM.CRD. -1.0868432 0.0001032 + 52 SYM.CRD. 0.3531370 0.0000357 + 53 SYM.CRD. 0.7038986 -0.0000339 + 54 SYM.CRD. -0.1973349 -0.0000117 + 55 SYM.CRD. 0.3919412 0.0000521 + 56 SYM.CRD. 0.5334640 -0.0000243 + 57 SYM.CRD. 0.0821296 0.0000771 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003876 RMS GRADIENT = 0.0001163 + + NSERCH: 27 E= -644.6757042599 GRAD. MAX= 0.0003876 R.M.S.= 0.0001163 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000017120 + PREDICTED ENERGY CHANGE WAS -0.0000012369 RATIO= 1.384 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011212 + RADIUS OF STEP TAKEN= 0.01121 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000487 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0821280743 -0.1994255723 0.2993737677 + CARBON 6.0 0.7889949287 2.0624422974 -0.6174401093 + CARBON 6.0 2.8163223824 0.9310691677 -0.0031428549 + CARBON 6.0 2.1649981104 2.0655200222 -0.4662651356 + CARBON 6.0 -3.6153611545 0.9199151404 -0.1136230120 + CARBON 6.0 0.6947502738 -0.2259510504 0.1479386773 + CARBON 6.0 0.0611951900 0.9281898000 -0.3095744364 + OXYGEN 8.0 0.6215554232 -2.4774231351 0.9042089013 + OXYGEN 8.0 -1.9444412791 1.1773077077 1.6075920456 + OXYGEN 8.0 -1.3063559307 -1.5394655351 0.3096072652 + CARBON 6.0 0.0306089890 -1.4985385311 0.4908282721 + CARBON 6.0 -2.2432037093 1.0360872511 0.4486545316 + OXYGEN 8.0 -1.3059735551 0.9914690629 -0.5491351217 + HYDROGEN 1.0 -1.6797065216 -2.3810547423 0.5622948865 + HYDROGEN 1.0 2.5661418362 -1.0857596127 0.6547619631 + HYDROGEN 1.0 0.2652719567 2.9252790670 -0.9742009234 + HYDROGEN 1.0 3.8808951841 0.9271570408 0.1190238581 + HYDROGEN 1.0 2.7226837124 2.9492918331 -0.7068624306 + HYDROGEN 1.0 -3.7129958412 -0.0342967517 -0.6129704342 + HYDROGEN 1.0 -4.3416319942 1.0007770289 0.6787112278 + HYDROGEN 1.0 -3.7816865315 1.6962123300 -0.8484692011 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231175 1.0705877 + 2 STRETCH 1 6 2.6378120 1.3958701 + 3 STRETCH 1 3 2.6106795 1.3815122 + 4 STRETCH 2 7 2.6123385 1.3823901 + 5 STRETCH 2 4 2.6159215 1.3842861 + 6 STRETCH 2 16 2.0230232 1.0705379 + 7 STRETCH 3 4 2.6223544 1.3876903 + 8 STRETCH 3 17 2.0249675 1.0715667 + 9 STRETCH 4 18 2.0264639 1.0723586 + 10 STRETCH 5 20 2.0368770 1.0778690 + 11 STRETCH 5 12 2.8108479 1.4874367 + 12 STRETCH 5 21 2.0443136 1.0818042 + 13 STRETCH 5 19 2.0435276 1.0813883 + 14 STRETCH 6 11 2.7889538 1.4758509 + 15 STRETCH 6 7 2.6339495 1.3938262 + 16 STRETCH 7 13 2.6256612 1.3894402 + 17 STRETCH 8 11 2.2976428 1.2158603 + 18 STRETCH 9 12 2.2773655 1.2051300 + 19 STRETCH 10 14 1.8041828 0.9547325 + 20 STRETCH 10 11 2.5507740 1.3498116 + 21 STRETCH 12 13 2.5882868 1.3696625 + 22 BEND 1 3 17 2.0944200 120.0014273 + 23 BEND 1 3 4 2.0858864 119.5124895 + 24 BEND 1 6 11 2.0246676 116.0049094 + 25 BEND 1 6 7 2.0619616 118.1416984 + 26 BEND 2 7 13 2.0289294 116.2490888 + 27 BEND 2 4 3 2.0957572 120.0780405 + 28 BEND 2 7 6 2.1097047 120.8771753 + 29 BEND 2 4 18 2.0877953 119.6218572 + 30 BEND 3 1 6 2.1176510 121.3324653 + 31 BEND 3 1 15 2.1058564 120.6566848 + 32 BEND 3 4 18 2.0996304 120.2999618 + 33 BEND 4 3 17 2.1028778 120.4860226 + 34 BEND 4 2 16 2.1186890 121.3919388 + 35 BEND 4 2 7 2.0953562 120.0550673 + 36 BEND 5 12 13 1.9319115 110.6903728 + 37 BEND 5 12 9 2.2160187 126.9685162 + 38 BEND 6 11 8 2.1585434 123.6754263 + 39 BEND 6 7 13 2.1430919 122.7901211 + 40 BEND 6 1 15 2.0596695 118.0103692 + 41 BEND 6 11 10 2.0271470 116.1469649 + 42 BEND 7 13 12 2.1521912 123.3114703 + 43 BEND 7 6 11 2.1965518 125.8531474 + 44 BEND 7 2 16 2.0691350 118.5527030 + 45 BEND 8 11 10 2.0974471 120.1748642 + 46 BEND 9 12 13 2.1350067 122.3268730 + 47 BEND 11 10 14 1.9589981 112.2423243 + 48 BEND 12 5 19 1.9036713 109.0723295 + 49 BEND 12 5 21 1.9204430 110.0332793 + 50 BEND 12 5 20 1.9154215 109.7455685 + 51 BEND 19 5 21 1.8814214 107.7975073 + 52 BEND 19 5 20 1.9228249 110.1697487 + 53 BEND 20 5 21 1.9197375 109.9928575 + 54 TORSION 1 6 7 13 3.0926781 177.1974041 + 55 TORSION 1 3 4 18 -3.1393250 -179.8700740 + 56 TORSION 1 6 7 2 0.0113175 0.6484462 + 57 TORSION 1 3 4 2 0.0046560 0.2667701 + 58 TORSION 1 6 11 10 -3.1101461 -178.1982450 + 59 TORSION 1 6 11 8 0.0209172 1.1984661 + 60 TORSION 2 7 6 11 -3.1269970 -179.1637296 + 61 TORSION 2 4 3 17 -3.1384995 -179.8227740 + 62 TORSION 2 7 13 12 -1.9149330 -109.7175773 + 63 TORSION 3 1 6 7 -0.0086943 -0.4981489 + 64 TORSION 3 4 2 16 -3.1401673 -179.9183314 + 65 TORSION 3 4 2 7 -0.0020487 -0.1173834 + 66 TORSION 3 1 6 11 3.1299420 179.3324666 + 67 TORSION 4 2 7 13 -3.0912525 -177.1157243 + 68 TORSION 4 3 1 15 3.1379293 179.7901071 + 69 TORSION 4 2 7 6 -0.0061122 -0.3502043 + 70 TORSION 4 3 1 6 0.0008266 0.0473632 + 71 TORSION 5 12 13 7 -3.0124916 -172.6030545 + 72 TORSION 6 11 10 14 -3.1243192 -179.0103029 + 73 TORSION 6 7 13 12 1.2842958 73.5847302 + 74 TORSION 6 7 2 16 3.1321042 179.4563533 + 75 TORSION 6 1 3 17 -3.1392109 -179.8635333 + 76 TORSION 7 6 11 10 0.0282303 1.6174777 + 77 TORSION 7 6 11 8 -3.1238917 -178.9858111 + 78 TORSION 7 2 4 18 -3.1412692 -179.9814698 + 79 TORSION 7 6 1 15 3.1372732 179.7525146 + 80 TORSION 7 13 12 9 0.1515128 8.6810452 + 81 TORSION 8 11 10 14 0.0274094 1.5704422 + 82 TORSION 9 12 5 19 -2.0879681 -119.6317587 + 83 TORSION 9 12 5 21 2.1347883 122.3143593 + 84 TORSION 9 12 5 20 0.0200182 1.1469604 + 85 TORSION 11 6 1 15 -0.0072758 -0.4168700 + 86 TORSION 11 6 7 13 -0.0456364 -2.6147716 + 87 TORSION 13 12 5 19 1.0773282 61.7263582 + 88 TORSION 13 12 5 21 -0.9831008 -56.3275238 + 89 TORSION 13 12 5 20 -3.0978708 -177.4949227 + 90 TORSION 13 7 2 16 0.0469639 2.6908333 + 91 TORSION 15 1 3 17 -0.0021082 -0.1207893 + 92 TORSION 16 2 4 18 0.0037975 0.2175822 + 93 TORSION 17 3 4 18 0.0007048 0.0403820 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620259 * 1.3815122 * 2.3922895 * 5.8210715 + 2 CARB 2.7620259 * 0.0000000 2.4015459 * 1.3842861 * 4.5779419 + 3 CARB 1.3815122 * 2.4015459 * 0.0000000 1.3876903 * 6.4326420 + 4 CARB 2.3922895 * 1.3842861 * 1.3876903 * 0.0000000 5.9033313 + 5 CARB 5.8210715 4.5779419 6.4326420 5.9033313 0.0000000 + 6 CARB 1.3958701 * 2.4148356 * 2.4212785 * 2.7910060 * 4.4674920 + 7 CARB 2.3930115 * 1.3823901 * 2.7721173 * 2.3966766 * 3.6817838 + 8 OXYG 2.7727912 * 4.7910155 4.1542880 4.9898644 5.5253372 + 9 OXYG 4.4519760 3.6339930 5.0318954 4.6879950 2.4126345 * + 10 OXYG 3.6438490 4.2689170 4.8164127 5.0644050 3.3998797 + 11 CARB 2.4357914 * 3.8057841 3.7292359 4.2631160 4.4167157 + 12 CARB 4.5008079 3.3740467 5.0807434 4.6183388 1.4874367 * + 13 OXYG 3.6901802 2.3538356 * 4.1587353 3.6342946 2.3511831 * + 14 HYDR 4.3566080 5.2183261 5.6128567 5.9675553 3.8858752 + 15 HYDR 1.0705877 * 3.8324828 2.1361244 * 3.3687062 6.5440145 + 16 HYDR 3.8323280 1.0705379 * 3.3804859 2.1461929 * 4.4521222 + 17 HYDR 2.1300886 * 3.3750702 1.0715667 * 2.1407326 * 7.4998691 + 18 HYDR 3.3670824 2.1292371 * 2.1394420 * 1.0723586 * 6.6814007 + 19 HYDR 5.8688245 4.9663121 6.6284099 6.2435219 1.0813883 * + 20 HYDR 6.5459206 5.3972654 7.1906950 6.6918520 1.0778690 * + 21 HYDR 6.2685970 4.5911467 6.6958003 5.9703875 1.0818042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958701 * 2.3930115 * 2.7727912 * 4.4519760 3.6438490 + 2 CARB 2.4148356 * 1.3823901 * 4.7910155 3.6339930 4.2689170 + 3 CARB 2.4212785 * 2.7721173 * 4.1542880 5.0318954 4.8164127 + 4 CARB 2.7910060 * 2.3966766 * 4.9898644 4.6879950 5.0644050 + 5 CARB 4.4674920 3.6817838 5.5253372 2.4126345 * 3.3998797 + 6 CARB 0.0000000 1.3938262 * 2.3762215 * 3.3264178 2.3991422 * + 7 CARB 1.3938262 * 0.0000000 3.6586163 2.7857072 * 2.8884087 * + 8 OXYG 2.3762215 * 3.6586163 0.0000000 4.5206354 2.2248950 * + 9 OXYG 3.3264178 2.7857072 * 4.5206354 0.0000000 3.0777872 + 10 OXYG 2.3991422 * 2.8884087 * 2.2248950 * 3.0777872 0.0000000 + 11 CARB 1.4758509 * 2.5555020 * 1.2158603 * 3.5082956 1.3498116 * + 12 CARB 3.2116576 2.4283343 * 4.5562188 1.2051300 * 2.7441738 * + 13 OXYG 2.4435465 * 1.3894402 * 4.2262028 2.2569114 * 2.6726520 * + 14 HYDR 3.2332968 3.8395305 2.3285185 * 3.7181546 0.9547325 * + 15 HYDR 2.1209071 * 3.3556958 2.4042395 * 5.1356323 3.9142330 + 16 HYDR 3.3725213 2.1146492 * 5.7310167 3.8215038 4.9042963 + 17 HYDR 3.3885120 3.8436709 4.7781772 6.0177201 5.7470099 + 18 HYDR 3.8633362 3.3654439 6.0381724 5.5026069 6.1168058 + 19 HYDR 4.4770459 3.9067822 5.2018299 3.0865301 2.9847275 * + 20 HYDR 5.2107320 4.5129663 6.0648129 2.5769179 * 3.9751693 + 21 HYDR 4.9725272 3.9557561 6.3150339 3.1107827 4.2353293 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4357914 * 4.5008079 3.6901802 4.3566080 1.0705877 * + 2 CARB 3.8057841 3.3740467 2.3538356 * 5.2183261 3.8324828 + 3 CARB 3.7292359 5.0807434 4.1587353 5.6128567 2.1361244 * + 4 CARB 4.2631160 4.6183388 3.6342946 5.9675553 3.3687062 + 5 CARB 4.4167157 1.4874367 * 2.3511831 * 3.8858752 6.5440145 + 6 CARB 1.4758509 * 3.2116576 2.4435465 * 3.2332968 2.1209071 * + 7 CARB 2.5555020 * 2.4283343 * 1.3894402 * 3.8395305 3.3556958 + 8 OXYG 1.2158603 * 4.5562188 4.2262028 2.3285185 * 2.4042395 * + 9 OXYG 3.5082956 1.2051300 * 2.2569114 * 3.7181546 5.1356323 + 10 OXYG 1.3498116 * 2.7441738 * 2.6726520 * 0.9547325 * 3.9142330 + 11 CARB 0.0000000 3.4053386 3.0113310 1.9259080 * 2.5741382 * + 12 CARB 3.4053386 0.0000000 1.3696625 * 3.4651555 5.2606577 + 13 OXYG 3.0113310 1.3696625 * 0.0000000 3.5705560 4.5560427 + 14 HYDR 1.9259080 * 3.4651555 3.5705560 0.0000000 4.4399964 + 15 HYDR 2.5741382 * 5.2606577 4.5560427 4.4399964 0.0000000 + 16 HYDR 4.6659982 3.4476098 2.5276698 * 5.8567004 4.9026476 + 17 HYDR 4.5658451 6.1339310 5.2301223 6.4854488 2.4632144 * + 18 HYDR 5.3352530 5.4456964 4.4819669 7.0288260 4.2614747 + 19 HYDR 4.1685672 2.1054829 * 2.6172556 * 3.3200583 6.4915552 + 20 HYDR 5.0396795 2.1112968 * 3.2745863 4.3053671 7.2160618 + 21 HYDR 5.1510919 2.1178349 * 2.5914125 * 4.7992377 7.0918261 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323280 2.1300886 * 3.3670824 5.8688245 6.5459206 + 2 CARB 1.0705379 * 3.3750702 2.1292371 * 4.9663121 5.3972654 + 3 CARB 3.3804859 1.0715667 * 2.1394420 * 6.6284099 7.1906950 + 4 CARB 2.1461929 * 2.1407326 * 1.0723586 * 6.2435219 6.6918520 + 5 CARB 4.4521222 7.4998691 6.6814007 1.0813883 * 1.0778690 * + 6 CARB 3.3725213 3.3885120 3.8633362 4.4770459 5.2107320 + 7 CARB 2.1146492 * 3.8436709 3.3654439 3.9067822 4.5129663 + 8 OXYG 5.7310167 4.7781772 6.0381724 5.2018299 6.0648129 + 9 OXYG 3.8215038 6.0177201 5.5026069 3.0865301 2.5769179 * + 10 OXYG 4.9042963 5.7470099 6.1168058 2.9847275 * 3.9751693 + 11 CARB 4.6659982 4.5658451 5.3352530 4.1685672 5.0396795 + 12 CARB 3.4476098 6.1339310 5.4456964 2.1054829 * 2.1112968 * + 13 OXYG 2.5276698 * 5.2301223 4.4819669 2.6172556 * 3.2745863 + 14 HYDR 5.8567004 6.4854488 7.0288260 3.3200583 4.3053671 + 15 HYDR 4.9026476 2.4632144 * 4.2614747 6.4915552 7.2160618 + 16 HYDR 0.0000000 4.2732146 2.4720273 * 4.9715381 5.2592196 + 17 HYDR 4.2732146 0.0000000 2.4723614 * 7.6894337 8.2418823 + 18 HYDR 2.4720273 * 2.4723614 * 0.0000000 7.0942644 7.4579542 + 19 HYDR 4.9715381 7.6894337 7.0942644 0.0000000 1.7705939 * + 20 HYDR 5.2592196 8.2418823 7.4579542 1.7705939 * 0.0000000 + 21 HYDR 4.2313457 7.7616137 6.6254881 1.7478100 * 1.7690249 * + + 21 HYDR + + 1 CARB 6.2685970 + 2 CARB 4.5911467 + 3 CARB 6.6958003 + 4 CARB 5.9703875 + 5 CARB 1.0818042 * + 6 CARB 4.9725272 + 7 CARB 3.9557561 + 8 OXYG 6.3150339 + 9 OXYG 3.1107827 + 10 OXYG 4.2353293 + 11 CARB 5.1510919 + 12 CARB 2.1178349 * + 13 OXYG 2.5914125 * + 14 HYDR 4.7992377 + 15 HYDR 7.0918261 + 16 HYDR 4.2313457 + 17 HYDR 7.7616137 + 18 HYDR 6.6254881 + 19 HYDR 1.7478100 * + 20 HYDR 1.7690249 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 378.0 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.2 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 378.0 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.3 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756940592 -644.6756940592 0.000860524 0.000401872 0.000000000 0.000000000 26086788 590308 + 2 1 0 -644.6757038836 -0.0000098245 0.000443665 0.000142512 0.000000000 0.000000000 22307640 777964 + 3 2 0 -644.6757051212 -0.0000012375 0.000073859 0.000027436 0.000000000 0.000000000 21204637 806386 + 4 3 0 -644.6757051541 -0.0000000329 0.000047334 0.000011415 0.000000000 0.000000000 19260581 854516 + 5 4 0 -644.6757051637 -0.0000000096 0.000018774 0.000004099 0.000000000 0.000000000 18913895 862666 + 6 5 0 -644.6757051647 -0.0000000010 0.000009628 0.000001614 0.000000000 0.000000000 17305899 897781 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757051647 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.95 TOTAL CPU TIME = 385.9 ( 6.4 MIN) + TOTAL WALL CLOCK TIME= 386.2 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 386.1 ( 6.4 MIN) + TOTAL WALL CLOCK TIME= 386.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.6 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 28 ENERGY= -644.6757052 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001738 -0.0000009 0.0002407 + 2 CARBON 6.0 -0.0001351 -0.0001029 -0.0000473 + 3 CARBON 6.0 0.0000120 0.0001702 -0.0000527 + 4 CARBON 6.0 0.0001471 -0.0000913 0.0000136 + 5 CARBON 6.0 0.0000207 -0.0000269 -0.0000321 + 6 CARBON 6.0 0.0001333 -0.0000913 -0.0000843 + 7 CARBON 6.0 -0.0000193 0.0001483 0.0000290 + 8 OXYGEN 8.0 0.0000002 -0.0000053 0.0000490 + 9 OXYGEN 8.0 -0.0000023 -0.0000417 -0.0000166 + 10 OXYGEN 8.0 0.0000089 0.0000337 0.0000724 + 11 CARBON 6.0 -0.0000220 -0.0000092 -0.0000618 + 12 CARBON 6.0 -0.0000013 0.0001123 0.0000039 + 13 OXYGEN 8.0 0.0000120 -0.0000470 -0.0000058 + 14 HYDROGEN 1.0 -0.0000014 -0.0000260 -0.0000482 + 15 HYDROGEN 1.0 0.0000360 -0.0000136 -0.0000876 + 16 HYDROGEN 1.0 0.0000269 0.0000319 0.0000318 + 17 HYDROGEN 1.0 0.0000027 -0.0000491 -0.0000207 + 18 HYDROGEN 1.0 -0.0000310 0.0000170 -0.0000148 + 19 HYDROGEN 1.0 0.0000022 -0.0000046 0.0000091 + 20 HYDROGEN 1.0 -0.0000029 -0.0000186 0.0000024 + 21 HYDROGEN 1.0 -0.0000127 0.0000150 0.0000199 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6936455 -0.0000451 + 2 SYM.CRD. 1.0266296 0.0000155 + 3 SYM.CRD. 0.1189278 0.0000082 + 4 SYM.CRD. -0.8682795 -0.0000231 + 5 SYM.CRD. 1.4705986 -0.0000061 + 6 SYM.CRD. -2.7088251 -0.0000010 + 7 SYM.CRD. 1.1291958 0.0000426 + 8 SYM.CRD. 0.1382705 -0.0000761 + 9 SYM.CRD. 1.5090279 0.0000070 + 10 SYM.CRD. 0.8289014 -0.0000030 + 11 SYM.CRD. 0.2573051 -0.0000221 + 12 SYM.CRD. -0.4335964 0.0000490 + 13 SYM.CRD. -2.8490234 0.0000103 + 14 SYM.CRD. 0.2493420 0.0000056 + 15 SYM.CRD. 1.3273364 -0.0000022 + 16 SYM.CRD. 1.6200072 -0.0000307 + 17 SYM.CRD. 0.2647082 0.0000265 + 18 SYM.CRD. -0.2723302 0.0000361 + 19 SYM.CRD. 0.3203031 -0.0000189 + 20 SYM.CRD. -1.3315940 0.0000205 + 21 SYM.CRD. -1.0588228 -0.0000003 + 22 SYM.CRD. -0.0172082 -0.0000123 + 23 SYM.CRD. -1.8526027 0.0000119 + 24 SYM.CRD. 0.8012847 0.0000037 + 25 SYM.CRD. -0.1639502 0.0000128 + 26 SYM.CRD. -0.3404858 -0.0000052 + 27 SYM.CRD. 1.5632113 -0.0000116 + 28 SYM.CRD. 0.1813184 -0.0000049 + 29 SYM.CRD. -0.3848859 0.0000222 + 30 SYM.CRD. -2.7598552 -0.0000041 + 31 SYM.CRD. 0.2073133 0.0000313 + 32 SYM.CRD. -0.4134947 0.0000060 + 33 SYM.CRD. 0.3433245 0.0000050 + 34 SYM.CRD. 0.0214367 -0.0000076 + 35 SYM.CRD. -0.7238395 0.0000208 + 36 SYM.CRD. 0.4881989 0.0000382 + 37 SYM.CRD. -0.0428897 0.0000052 + 38 SYM.CRD. 0.2858403 0.0000098 + 39 SYM.CRD. -0.5365804 -0.0000237 + 40 SYM.CRD. -0.0754906 -0.0000315 + 41 SYM.CRD. 0.0234254 -0.0000766 + 42 SYM.CRD. -0.3074180 0.0000151 + 43 SYM.CRD. 0.2972981 -0.0001161 + 44 SYM.CRD. 0.0497535 -0.0000603 + 45 SYM.CRD. 0.3227509 0.0001041 + 46 SYM.CRD. 0.1867948 -0.0000512 + 47 SYM.CRD. 0.0804439 0.0000142 + 48 SYM.CRD. 1.7705832 0.0000976 + 49 SYM.CRD. 0.2257510 -0.0000198 + 50 SYM.CRD. -0.5375234 0.0000325 + 51 SYM.CRD. -1.0874827 0.0000622 + 52 SYM.CRD. 0.3525572 0.0000068 + 53 SYM.CRD. 0.7039689 -0.0000310 + 54 SYM.CRD. -0.1964538 0.0000442 + 55 SYM.CRD. 0.3910612 0.0000256 + 56 SYM.CRD. 0.5333821 -0.0000243 + 57 SYM.CRD. 0.0819566 0.0000585 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002406 RMS GRADIENT = 0.0000679 + + NSERCH: 28 E= -644.6757051647 GRAD. MAX= 0.0002406 R.M.S.= 0.0000679 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000009047 + PREDICTED ENERGY CHANGE WAS -0.0000006876 RATIO= 1.316 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.002895 + RADIUS OF STEP TAKEN= 0.00289 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000040 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0822895680 -0.1996099197 0.2988611940 + CARBON 6.0 0.7890459686 2.0625342619 -0.6172694660 + CARBON 6.0 2.8163246180 0.9309048354 -0.0032375147 + CARBON 6.0 2.1648867298 2.0656195254 -0.4660126532 + CARBON 6.0 -3.6154094982 0.9199678793 -0.1136011922 + CARBON 6.0 0.6947200325 -0.2259879245 0.1477163659 + CARBON 6.0 0.0612228355 0.9280586995 -0.3096222297 + OXYGEN 8.0 0.6215768263 -2.4771920106 0.9046536940 + OXYGEN 8.0 -1.9444866489 1.1771518276 1.6075851628 + OXYGEN 8.0 -1.3063231566 -1.5395482488 0.3093859402 + CARBON 6.0 0.0306063065 -1.4984807366 0.4909342753 + CARBON 6.0 -2.2432158615 1.0361653072 0.4485993459 + OXYGEN 8.0 -1.3059687812 0.9915747475 -0.5491441821 + HYDROGEN 1.0 -1.6797241912 -2.3809417692 0.5626194555 + HYDROGEN 1.0 2.5659389428 -1.0860459682 0.6545027655 + HYDROGEN 1.0 0.2649841276 2.9252457238 -0.9738294158 + HYDROGEN 1.0 3.8808933087 0.9273575475 0.1189809687 + HYDROGEN 1.0 2.7227544719 2.9493894522 -0.7061883262 + HYDROGEN 1.0 -3.7132291833 -0.0344977905 -0.6124420248 + HYDROGEN 1.0 -4.3416012092 1.0012927063 0.6787567282 + HYDROGEN 1.0 -3.7817078762 1.6958739829 -0.8488614151 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231249 1.0705917 + 2 STRETCH 1 6 2.6381074 1.3960264 + 3 STRETCH 1 3 2.6103777 1.3813525 + 4 STRETCH 2 7 2.6126158 1.3825368 + 5 STRETCH 2 4 2.6156333 1.3841336 + 6 STRETCH 2 16 2.0230193 1.0705358 + 7 STRETCH 3 4 2.6226439 1.3878435 + 8 STRETCH 3 17 2.0249685 1.0715673 + 9 STRETCH 4 18 2.0264613 1.0723572 + 10 STRETCH 5 20 2.0368750 1.0778679 + 11 STRETCH 5 12 2.8108597 1.4874430 + 12 STRETCH 5 21 2.0443071 1.0818008 + 13 STRETCH 5 19 2.0435406 1.0813952 + 14 STRETCH 6 11 2.7889203 1.4758332 + 15 STRETCH 6 7 2.6336441 1.3936646 + 16 STRETCH 7 13 2.6257115 1.3894668 + 17 STRETCH 8 11 2.2976190 1.2158477 + 18 STRETCH 9 12 2.2773860 1.2051408 + 19 STRETCH 10 14 1.8041674 0.9547244 + 20 STRETCH 10 11 2.5507988 1.3498247 + 21 STRETCH 12 13 2.5882435 1.3696396 + 22 BEND 1 3 17 2.0947012 120.0175384 + 23 BEND 1 3 4 2.0859151 119.5141311 + 24 BEND 1 6 11 2.0245912 116.0005319 + 25 BEND 1 6 7 2.0619956 118.1436460 + 26 BEND 2 7 13 2.0287690 116.2399003 + 27 BEND 2 4 3 2.0957730 120.0789477 + 28 BEND 2 7 6 2.1097252 120.8783515 + 29 BEND 2 4 18 2.0880220 119.6348461 + 30 BEND 3 1 6 2.1175953 121.3292727 + 31 BEND 3 1 15 2.1062417 120.6787586 + 32 BEND 3 4 18 2.0993879 120.2860691 + 33 BEND 4 3 17 2.1025682 120.4682835 + 34 BEND 4 2 16 2.1190530 121.4127959 + 35 BEND 4 2 7 2.0953169 120.0528163 + 36 BEND 5 12 13 1.9320012 110.6955139 + 37 BEND 5 12 9 2.2159246 126.9631284 + 38 BEND 6 11 8 2.1585175 123.6739417 + 39 BEND 6 7 13 2.1432422 122.7987317 + 40 BEND 6 1 15 2.0593430 117.9916640 + 41 BEND 6 11 10 2.0271160 116.1451925 + 42 BEND 7 13 12 2.1522544 123.3150924 + 43 BEND 7 6 11 2.1965945 125.8555949 + 44 BEND 7 2 16 2.0688104 118.5341059 + 45 BEND 8 11 10 2.0975021 120.1780207 + 46 BEND 9 12 13 2.1350162 122.3274202 + 47 BEND 11 10 14 1.9589830 112.2414595 + 48 BEND 12 5 19 1.9036596 109.0716596 + 49 BEND 12 5 21 1.9205557 110.0397360 + 50 BEND 12 5 20 1.9153604 109.7420689 + 51 BEND 19 5 21 1.8813857 107.7954589 + 52 BEND 19 5 20 1.9227737 110.1668179 + 53 BEND 20 5 21 1.9197853 109.9955927 + 54 TORSION 1 6 7 13 3.0924844 177.1863018 + 55 TORSION 1 3 4 18 -3.1393795 -179.8731970 + 56 TORSION 1 6 7 2 0.0109136 0.6253011 + 57 TORSION 1 3 4 2 0.0045726 0.2619918 + 58 TORSION 1 6 11 10 -3.1095800 -178.1658116 + 59 TORSION 1 6 11 8 0.0212925 1.2199694 + 60 TORSION 2 7 6 11 -3.1275212 -179.1937627 + 61 TORSION 2 4 3 17 -3.1383964 -179.8168708 + 62 TORSION 2 7 13 12 -1.9148035 -109.7101570 + 63 TORSION 3 1 6 7 -0.0081664 -0.4678982 + 64 TORSION 3 4 2 16 -3.1400172 -179.9097304 + 65 TORSION 3 4 2 7 -0.0018451 -0.1057163 + 66 TORSION 3 1 6 11 3.1305786 179.3689402 + 67 TORSION 4 2 7 13 -3.0914135 -177.1249452 + 68 TORSION 4 3 1 15 3.1385535 179.8258692 + 69 TORSION 4 2 7 6 -0.0060663 -0.3475724 + 70 TORSION 4 3 1 6 0.0005368 0.0307561 + 71 TORSION 5 12 13 7 -3.0122597 -172.5897658 + 72 TORSION 6 11 10 14 -3.1239351 -178.9882990 + 73 TORSION 6 7 13 12 1.2842190 73.5803271 + 74 TORSION 6 7 2 16 3.1322035 179.4620408 + 75 TORSION 6 1 3 17 -3.1396857 -179.8907422 + 76 TORSION 7 6 11 10 0.0289145 1.6566790 + 77 TORSION 7 6 11 8 -3.1233983 -178.9575401 + 78 TORSION 7 2 4 18 -3.1410937 -179.9714103 + 79 TORSION 7 6 1 15 3.1369092 179.7316579 + 80 TORSION 7 13 12 9 0.1515083 8.6807839 + 81 TORSION 8 11 10 14 0.0279776 1.6029969 + 82 TORSION 9 12 5 19 -2.0871435 -119.5845122 + 83 TORSION 9 12 5 21 2.1355973 122.3607107 + 84 TORSION 9 12 5 20 0.0207351 1.1880332 + 85 TORSION 11 6 1 15 -0.0075312 -0.4315037 + 86 TORSION 11 6 7 13 -0.0459504 -2.6327620 + 87 TORSION 13 12 5 19 1.0779009 61.7591701 + 88 TORSION 13 12 5 21 -0.9825437 -56.2956071 + 89 TORSION 13 12 5 20 -3.0974059 -177.4682846 + 90 TORSION 13 7 2 16 0.0468563 2.6846680 + 91 TORSION 15 1 3 17 -0.0016690 -0.0956290 + 92 TORSION 16 2 4 18 0.0039196 0.2245757 + 93 TORSION 17 3 4 18 0.0008367 0.0479403 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620772 * 1.3813525 * 2.3923041 * 5.8212846 + 2 CARB 2.7620772 * 0.0000000 2.4015576 * 1.3841336 * 4.5780310 + 3 CARB 1.3813525 * 2.4015576 * 0.0000000 1.3878435 * 6.4326902 + 4 CARB 2.3923041 * 1.3841336 * 1.3878435 * 0.0000000 5.9032649 + 5 CARB 5.8212846 4.5780310 6.4326902 5.9032649 0.0000000 + 6 CARB 1.3960264 * 2.4148363 * 2.4212381 * 2.7909708 * 4.4675181 + 7 CARB 2.3930314 * 1.3825368 * 2.7720869 * 2.3966444 * 3.6818630 + 8 OXYG 2.7727327 * 4.7909718 4.1540713 4.9897563 5.5253589 + 9 OXYG 4.4523205 3.6340172 5.0319689 4.6878708 2.4125939 * + 10 OXYG 3.6439322 4.2689882 4.8163364 5.0643633 3.4000026 + 11 CARB 2.4358493 * 3.8058079 3.7291214 4.2630636 4.4167622 + 12 CARB 4.5010620 3.3740364 5.0807663 4.6181879 1.4874430 * + 13 OXYG 3.6903020 2.3538654 * 4.1587255 3.6341878 2.3512426 * + 14 HYDR 4.3566644 5.2183755 5.6127513 5.9674973 3.8858920 + 15 HYDR 1.0705917 * 3.8325332 2.1362130 * 3.3688860 6.5439395 + 16 HYDR 3.8323704 1.0705358 * 3.3806482 2.1462677 * 4.4518071 + 17 HYDR 2.1301145 * 3.3749386 1.0715673 * 2.1406860 * 7.4999137 + 18 HYDR 3.3669744 2.1292363 * 2.1394334 * 1.0723572 * 6.6814694 + 19 HYDR 5.8690522 4.9666939 6.6285900 6.2437313 1.0813952 * + 20 HYDR 6.5462096 5.3971713 7.1906865 6.6916122 1.0778679 * + 21 HYDR 6.2686994 4.5912814 6.6958413 5.9703662 1.0818008 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960264 * 2.3930314 * 2.7727327 * 4.4523205 3.6439322 + 2 CARB 2.4148363 * 1.3825368 * 4.7909718 3.6340172 4.2689882 + 3 CARB 2.4212381 * 2.7720869 * 4.1540713 5.0319689 4.8163364 + 4 CARB 2.7909708 * 2.3966444 * 4.9897563 4.6878708 5.0643633 + 5 CARB 4.4675181 3.6818630 5.5253589 2.4125939 * 3.4000026 + 6 CARB 0.0000000 1.3936646 * 2.3761784 * 3.3264741 2.3991148 * + 7 CARB 1.3936646 * 0.0000000 3.6584416 2.7857857 * 2.8883278 * + 8 OXYG 2.3761784 * 3.6584416 0.0000000 4.5202902 2.2249310 * + 9 OXYG 3.3264741 2.7857857 * 4.5202902 0.0000000 3.0778293 + 10 OXYG 2.3991148 * 2.8883278 * 2.2249310 * 3.0778293 0.0000000 + 11 CARB 1.4758332 * 2.5553712 * 1.2158477 * 3.5081207 1.3498247 * + 12 CARB 3.2117018 2.4283790 * 4.5561719 1.2051408 * 2.7443485 * + 13 OXYG 2.4435280 * 1.3894668 * 4.2262635 2.2569062 * 2.6727622 * + 14 HYDR 3.2332578 3.8394252 2.3285699 * 3.7178061 0.9547244 * + 15 HYDR 2.1208471 * 3.3555562 2.4038317 * 5.1355982 3.9139729 + 16 HYDR 3.3723599 2.1145794 * 5.7308106 3.8211640 4.9040833 + 17 HYDR 3.3886180 3.8436420 4.7782197 6.0177563 5.7470943 + 18 HYDR 3.8633015 3.3655302 6.0380084 5.5025007 6.1168145 + 19 HYDR 4.4771113 3.9070069 5.2018148 3.0862705 2.9846508 * + 20 HYDR 5.2108304 4.5129941 6.0649832 2.5767823 * 3.9755780 + 21 HYDR 4.9724368 3.9558104 6.3149197 3.1110423 4.2352123 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358493 * 4.5010620 3.6903020 4.3566644 1.0705917 * + 2 CARB 3.8058079 3.3740364 2.3538654 * 5.2183755 3.8325332 + 3 CARB 3.7291214 5.0807663 4.1587255 5.6127513 2.1362130 * + 4 CARB 4.2630636 4.6181879 3.6341878 5.9674973 3.3688860 + 5 CARB 4.4167622 1.4874430 * 2.3512426 * 3.8858920 6.5439395 + 6 CARB 1.4758332 * 3.2117018 2.4435280 * 3.2332578 2.1208471 * + 7 CARB 2.5553712 * 2.4283790 * 1.3894668 * 3.8394252 3.3555562 + 8 OXYG 1.2158477 * 4.5561719 4.2262635 2.3285699 * 2.4038317 * + 9 OXYG 3.5081207 1.2051408 * 2.2569062 * 3.7178061 5.1355982 + 10 OXYG 1.3498247 * 2.7443485 * 2.6727622 * 0.9547244 * 3.9139729 + 11 CARB 0.0000000 3.4053620 3.0114071 1.9259041 * 2.5738626 * + 12 CARB 3.4053620 0.0000000 1.3696396 * 3.4651326 5.2606223 + 13 OXYG 3.0114071 1.3696396 * 0.0000000 3.5706553 4.5559788 + 14 HYDR 1.9259041 * 3.4651326 3.5706553 0.0000000 4.4396907 + 15 HYDR 2.5738626 * 5.2606223 4.5559788 4.4396907 0.0000000 + 16 HYDR 4.6658141 3.4471721 2.5273176 * 5.8564658 4.9026850 + 17 HYDR 4.5659337 6.1339384 5.2301103 6.4855321 2.4636725 * + 18 HYDR 5.3351957 5.4456242 4.4819987 7.0288066 4.2615502 + 19 HYDR 4.1685716 2.1054851 * 2.6175817 * 3.3198963 6.4914448 + 20 HYDR 5.0398753 2.1112578 * 3.2745838 4.3056460 7.2160711 + 21 HYDR 5.1509896 2.1179182 * 2.5913610 * 4.7990666 7.0916714 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323704 2.1301145 * 3.3669744 5.8690522 6.5462096 + 2 CARB 1.0705358 * 3.3749386 2.1292363 * 4.9666939 5.3971713 + 3 CARB 3.3806482 1.0715673 * 2.1394334 * 6.6285900 7.1906865 + 4 CARB 2.1462677 * 2.1406860 * 1.0723572 * 6.2437313 6.6916122 + 5 CARB 4.4518071 7.4999137 6.6814694 1.0813952 * 1.0778679 * + 6 CARB 3.3723599 3.3886180 3.8633015 4.4771113 5.2108304 + 7 CARB 2.1145794 * 3.8436420 3.3655302 3.9070069 4.5129941 + 8 OXYG 5.7308106 4.7782197 6.0380084 5.2018148 6.0649832 + 9 OXYG 3.8211640 6.0177563 5.5025007 3.0862705 2.5767823 * + 10 OXYG 4.9040833 5.7470943 6.1168145 2.9846508 * 3.9755780 + 11 CARB 4.6658141 4.5659337 5.3351957 4.1685716 5.0398753 + 12 CARB 3.4471721 6.1339384 5.4456242 2.1054851 * 2.1112578 * + 13 OXYG 2.5273176 * 5.2301103 4.4819987 2.6175817 * 3.2745838 + 14 HYDR 5.8564658 6.4855321 7.0288066 3.3198963 4.3056460 + 15 HYDR 4.9026850 2.4636725 * 4.2615502 6.4914448 7.2160711 + 16 HYDR 0.0000000 4.2732413 2.4724178 * 4.9716057 5.2586371 + 17 HYDR 4.2732413 0.0000000 2.4720038 * 7.6896581 8.2418585 + 18 HYDR 2.4724178 * 2.4720038 * 0.0000000 7.0946640 7.4577661 + 19 HYDR 4.9716057 7.6896581 7.0946640 0.0000000 1.7705670 * + 20 HYDR 5.2586371 8.2418585 7.4577661 1.7705670 * 0.0000000 + 21 HYDR 4.2311568 7.7616231 6.6256839 1.7477900 * 1.7690508 * + + 21 HYDR + + 1 CARB 6.2686994 + 2 CARB 4.5912814 + 3 CARB 6.6958413 + 4 CARB 5.9703662 + 5 CARB 1.0818008 * + 6 CARB 4.9724368 + 7 CARB 3.9558104 + 8 OXYG 6.3149197 + 9 OXYG 3.1110423 + 10 OXYG 4.2352123 + 11 CARB 5.1509896 + 12 CARB 2.1179182 * + 13 OXYG 2.5913610 * + 14 HYDR 4.7990666 + 15 HYDR 7.0916714 + 16 HYDR 4.2311568 + 17 HYDR 7.7616231 + 18 HYDR 6.6256839 + 19 HYDR 1.7477900 * + 20 HYDR 1.7690508 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.7 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6757049497 -644.6757049497 0.000150540 0.000058623 0.000000000 0.000000000 26086859 590308 + 2 1 0 -644.6757054108 -0.0000004611 0.000058561 0.000027186 0.000000000 0.000000000 20982123 810822 + 3 2 0 -644.6757054773 -0.0000000665 0.000017809 0.000011341 0.000000000 0.000000000 19691104 841173 + 4 3 0 -644.6757054813 -0.0000000040 0.000014626 0.000005994 0.000000000 0.000000000 18050007 880252 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 5.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757054813 AFTER 4 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 5.49 TOTAL CPU TIME = 394.8 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.1 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 395.0 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 398.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.5 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 29 ENERGY= -644.6757055 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000102 0.0000517 0.0001367 + 2 CARBON 6.0 0.0000046 -0.0000205 -0.0000537 + 3 CARBON 6.0 -0.0000109 0.0000276 0.0000043 + 4 CARBON 6.0 0.0000270 -0.0000274 -0.0000055 + 5 CARBON 6.0 0.0000193 -0.0000296 -0.0000258 + 6 CARBON 6.0 0.0000309 -0.0000306 -0.0000856 + 7 CARBON 6.0 -0.0000124 0.0000094 0.0000542 + 8 OXYGEN 8.0 0.0000087 0.0000088 0.0000290 + 9 OXYGEN 8.0 -0.0000068 -0.0000490 -0.0000060 + 10 OXYGEN 8.0 -0.0000033 0.0000274 0.0000473 + 11 CARBON 6.0 -0.0000159 -0.0000120 -0.0000133 + 12 CARBON 6.0 0.0000045 0.0001369 -0.0000173 + 13 OXYGEN 8.0 -0.0000013 -0.0000357 -0.0000008 + 14 HYDROGEN 1.0 0.0000038 -0.0000153 -0.0000406 + 15 HYDROGEN 1.0 -0.0000031 -0.0000260 -0.0000530 + 16 HYDROGEN 1.0 -0.0000056 0.0000100 0.0000332 + 17 HYDROGEN 1.0 0.0000024 -0.0000171 -0.0000228 + 18 HYDROGEN 1.0 -0.0000126 0.0000053 -0.0000083 + 19 HYDROGEN 1.0 -0.0000029 -0.0000043 0.0000077 + 20 HYDROGEN 1.0 0.0000005 -0.0000215 0.0000046 + 21 HYDROGEN 1.0 -0.0000167 0.0000121 0.0000158 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6936361 -0.0000299 + 2 SYM.CRD. 1.0266278 0.0000150 + 3 SYM.CRD. 0.1189746 0.0000166 + 4 SYM.CRD. -0.8682062 -0.0000304 + 5 SYM.CRD. 1.4705881 0.0000117 + 6 SYM.CRD. -2.7089384 0.0000102 + 7 SYM.CRD. 1.1289129 0.0000117 + 8 SYM.CRD. 0.1384458 -0.0000726 + 9 SYM.CRD. 1.5090167 0.0000044 + 10 SYM.CRD. 0.8288441 -0.0000182 + 11 SYM.CRD. 0.2573606 0.0000121 + 12 SYM.CRD. -0.4335653 0.0000475 + 13 SYM.CRD. -2.8490472 0.0000070 + 14 SYM.CRD. 0.2493164 -0.0000029 + 15 SYM.CRD. 1.3272055 -0.0000062 + 16 SYM.CRD. 1.6202524 -0.0000092 + 17 SYM.CRD. 0.2650958 0.0000145 + 18 SYM.CRD. -0.2728038 0.0000074 + 19 SYM.CRD. 0.3203849 -0.0000153 + 20 SYM.CRD. -1.3318120 0.0000198 + 21 SYM.CRD. -1.0587287 0.0000021 + 22 SYM.CRD. -0.0170407 -0.0000132 + 23 SYM.CRD. -1.8527143 0.0000114 + 24 SYM.CRD. 0.8011139 0.0000119 + 25 SYM.CRD. -0.1639496 0.0000105 + 26 SYM.CRD. -0.3405270 -0.0000081 + 27 SYM.CRD. 1.5631142 -0.0000094 + 28 SYM.CRD. 0.1817148 -0.0000090 + 29 SYM.CRD. -0.3847188 -0.0000019 + 30 SYM.CRD. -2.7597215 -0.0000190 + 31 SYM.CRD. 0.2069453 0.0000234 + 32 SYM.CRD. -0.4132640 0.0000117 + 33 SYM.CRD. 0.3434501 -0.0000025 + 34 SYM.CRD. 0.0215501 -0.0000067 + 35 SYM.CRD. -0.7235301 0.0000219 + 36 SYM.CRD. 0.4883786 0.0000182 + 37 SYM.CRD. -0.0428344 -0.0000004 + 38 SYM.CRD. 0.2858514 0.0000088 + 39 SYM.CRD. -0.5363429 -0.0000139 + 40 SYM.CRD. -0.0753820 -0.0000025 + 41 SYM.CRD. 0.0237470 0.0000028 + 42 SYM.CRD. -0.3075132 0.0000180 + 43 SYM.CRD. 0.2977107 0.0000196 + 44 SYM.CRD. 0.0498796 -0.0000068 + 45 SYM.CRD. 0.3224978 0.0000243 + 46 SYM.CRD. 0.1868445 -0.0000152 + 47 SYM.CRD. 0.0804099 0.0000018 + 48 SYM.CRD. 1.7701275 0.0000568 + 49 SYM.CRD. 0.2256637 0.0000052 + 50 SYM.CRD. -0.5377072 0.0000125 + 51 SYM.CRD. -1.0879165 0.0000349 + 52 SYM.CRD. 0.3524657 -0.0000077 + 53 SYM.CRD. 0.7040712 -0.0000173 + 54 SYM.CRD. -0.1962602 0.0000431 + 55 SYM.CRD. 0.3907620 0.0000097 + 56 SYM.CRD. 0.5333610 -0.0000199 + 57 SYM.CRD. 0.0817536 0.0000420 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001369 RMS GRADIENT = 0.0000352 + + NSERCH: 29 E= -644.6757054813 GRAD. MAX= 0.0001369 R.M.S.= 0.0000352 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003167 + PREDICTED ENERGY CHANGE WAS -0.0000002402 RATIO= 1.318 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.001681 + RADIUS OF STEP TAKEN= 0.00168 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000038 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231168 1.0705874 + 2 STRETCH 1 6 2.6382489 1.3961013 + 3 STRETCH 1 3 2.6102490 1.3812844 + 4 STRETCH 2 7 2.6127498 1.3826078 + 5 STRETCH 2 4 2.6154957 1.3840608 + 6 STRETCH 2 16 2.0230211 1.0705367 + 7 STRETCH 3 4 2.6227896 1.3879206 + 8 STRETCH 3 17 2.0249704 1.0715683 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368670 1.0778637 + 11 STRETCH 5 12 2.8108588 1.4874425 + 12 STRETCH 5 21 2.0443062 1.0818003 + 13 STRETCH 5 19 2.0435491 1.0813997 + 14 STRETCH 6 11 2.7889174 1.4758317 + 15 STRETCH 6 7 2.6335028 1.3935898 + 16 STRETCH 7 13 2.6257222 1.3894724 + 17 STRETCH 8 11 2.2976157 1.2158459 + 18 STRETCH 9 12 2.2773959 1.2051461 + 19 STRETCH 10 14 1.8041406 0.9547102 + 20 STRETCH 10 11 2.5508203 1.3498361 + 21 STRETCH 12 13 2.5882543 1.3696453 + 22 BEND 1 3 17 2.0948596 120.0266121 + 23 BEND 1 3 4 2.0859388 119.5154890 + 24 BEND 1 6 11 2.0245755 115.9996329 + 25 BEND 1 6 7 2.0619881 118.1432174 + 26 BEND 2 7 13 2.0286952 116.2356743 + 27 BEND 2 4 3 2.0957722 120.0789006 + 28 BEND 2 7 6 2.1097651 120.8806381 + 29 BEND 2 4 18 2.0881925 119.6446189 + 30 BEND 3 1 6 2.1175714 121.3279015 + 31 BEND 3 1 15 2.1063617 120.6856369 + 32 BEND 3 4 18 2.0992182 120.2763445 + 33 BEND 4 3 17 2.1023863 120.4578614 + 34 BEND 4 2 16 2.1192104 121.4218100 + 35 BEND 4 2 7 2.0952876 120.0511362 + 36 BEND 5 12 13 1.9319870 110.6947011 + 37 BEND 5 12 9 2.2159305 126.9634674 + 38 BEND 6 11 8 2.1585582 123.6762744 + 39 BEND 6 7 13 2.1432844 122.8011515 + 40 BEND 6 1 15 2.0592485 117.9862466 + 41 BEND 6 11 10 2.0271196 116.1453971 + 42 BEND 7 13 12 2.1522539 123.3150659 + 43 BEND 7 6 11 2.1966177 125.8569206 + 44 BEND 7 2 16 2.0686824 118.5267680 + 45 BEND 8 11 10 2.0974569 120.1754294 + 46 BEND 9 12 13 2.1350183 122.3275357 + 47 BEND 11 10 14 1.9589641 112.2403742 + 48 BEND 12 5 19 1.9036834 109.0730248 + 49 BEND 12 5 21 1.9204889 110.0359075 + 50 BEND 12 5 20 1.9153919 109.7438716 + 51 BEND 19 5 21 1.8813028 107.7907098 + 52 BEND 19 5 20 1.9228150 110.1691858 + 53 BEND 20 5 21 1.9198361 109.9985068 + 54 TORSION 1 6 7 13 3.0924364 177.1835559 + 55 TORSION 1 3 4 18 -3.1393914 -179.8738762 + 56 TORSION 1 6 7 2 0.0106944 0.6127426 + 57 TORSION 1 3 4 2 0.0045501 0.2606987 + 58 TORSION 1 6 11 10 -3.1092859 -178.1489594 + 59 TORSION 1 6 11 8 0.0214850 1.2309981 + 60 TORSION 2 7 6 11 -3.1277268 -179.2055479 + 61 TORSION 2 4 3 17 -3.1382723 -179.8097566 + 62 TORSION 2 7 13 12 -1.9146321 -109.7003415 + 63 TORSION 3 1 6 7 -0.0078562 -0.4501258 + 64 TORSION 3 4 2 16 -3.1398821 -179.9019952 + 65 TORSION 3 4 2 7 -0.0017342 -0.0993636 + 66 TORSION 3 1 6 11 3.1308767 179.3860194 + 67 TORSION 4 2 7 13 -3.0915644 -177.1335947 + 68 TORSION 4 3 1 15 3.1389334 179.8476336 + 69 TORSION 4 2 7 6 -0.0060532 -0.3468235 + 70 TORSION 4 3 1 6 0.0003446 0.0197419 + 71 TORSION 5 12 13 7 -3.0124993 -172.6034962 + 72 TORSION 6 11 10 14 -3.1236550 -178.9722464 + 73 TORSION 6 7 13 12 1.2842230 73.5805569 + 74 TORSION 6 7 2 16 3.1321937 179.4614785 + 75 TORSION 6 1 3 17 -3.1400238 -179.9101113 + 76 TORSION 7 6 11 10 0.0291954 1.6727732 + 77 TORSION 7 6 11 8 -3.1232190 -178.9472693 + 78 TORSION 7 2 4 18 -3.1409930 -179.9656412 + 79 TORSION 7 6 1 15 3.1366618 179.7174843 + 80 TORSION 7 13 12 9 0.1515517 8.6832736 + 81 TORSION 8 11 10 14 0.0283550 1.6246239 + 82 TORSION 9 12 5 19 -2.0869759 -119.5749086 + 83 TORSION 9 12 5 21 2.1358905 122.3775133 + 84 TORSION 9 12 5 20 0.0209877 1.2025071 + 85 TORSION 11 6 1 15 -0.0077906 -0.4463706 + 86 TORSION 11 6 7 13 -0.0459848 -2.6347346 + 87 TORSION 13 12 5 19 1.0783679 61.7859321 + 88 TORSION 13 12 5 21 -0.9819510 -56.2616460 + 89 TORSION 13 12 5 20 -3.0968538 -177.4366523 + 90 TORSION 13 7 2 16 0.0466824 2.6747073 + 91 TORSION 15 1 3 17 -0.0014350 -0.0822196 + 92 TORSION 16 2 4 18 0.0040444 0.2317272 + 93 TORSION 17 3 4 18 0.0009716 0.0556685 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7621117 * 1.3812844 * 2.3923284 * 5.8214322 + 2 CARB 2.7621117 * 0.0000000 2.4015608 * 1.3840608 * 4.5779111 + 3 CARB 1.3812844 * 2.4015608 * 0.0000000 1.3879206 * 6.4326546 + 4 CARB 2.3923284 * 1.3840608 * 1.3879206 * 0.0000000 5.9030902 + 5 CARB 5.8214322 4.5779111 6.4326546 5.9030902 0.0000000 + 6 CARB 1.3961013 * 2.4148601 * 2.4212279 * 2.7909795 * 4.4676149 + 7 CARB 2.3930262 * 1.3826078 * 2.7720520 * 2.3966224 * 3.6818765 + 8 OXYG 2.7727955 * 4.7910179 4.1540667 4.9897983 5.5256142 + 9 OXYG 4.4524232 3.6339100 5.0318605 4.6876515 2.4126015 * + 10 OXYG 3.6440012 4.2690592 4.8163338 5.0643858 3.4004083 + 11 CARB 2.4358988 * 3.8058440 3.7290935 4.2630721 4.4170154 + 12 CARB 4.5011324 3.3739809 5.0806985 4.6180444 1.4874425 * + 13 OXYG 3.6903324 2.3538763 * 4.1586966 3.6341293 2.3512353 * + 14 HYDR 4.3567036 5.2184231 5.6127186 5.9674971 3.8863178 + 15 HYDR 1.0705874 * 3.8325620 2.1362194 * 3.3689575 6.5440458 + 16 HYDR 3.8324026 1.0705367 * 3.3807209 2.1462952 * 4.4514262 + 17 HYDR 2.1301493 * 3.3748624 1.0715683 * 2.1406474 * 7.4998695 + 18 HYDR 3.3669193 2.1292746 * 2.1394014 * 1.0723578 * 6.6813472 + 19 HYDR 5.8694504 4.9669125 6.6288748 6.2439255 1.0813997 * + 20 HYDR 6.5464983 5.3969434 7.1906642 6.6913376 1.0778637 * + 21 HYDR 6.2684563 4.5908238 6.6954397 5.9698423 1.0818003 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961013 * 2.3930262 * 2.7727955 * 4.4524232 3.6440012 + 2 CARB 2.4148601 * 1.3826078 * 4.7910179 3.6339100 4.2690592 + 3 CARB 2.4212279 * 2.7720520 * 4.1540667 5.0318605 4.8163338 + 4 CARB 2.7909795 * 2.3966224 * 4.9897983 4.6876515 5.0643858 + 5 CARB 4.4676149 3.6818765 5.5256142 2.4126015 * 3.4004083 + 6 CARB 0.0000000 1.3935898 * 2.3762011 * 3.3264948 2.3991256 * + 7 CARB 1.3935898 * 0.0000000 3.6583942 2.7858017 * 2.8883243 * + 8 OXYG 2.3762011 * 3.6583942 0.0000000 4.5202524 2.2249107 * + 9 OXYG 3.3264948 2.7858017 * 4.5202524 0.0000000 3.0781047 + 10 OXYG 2.3991256 * 2.8883243 * 2.2249107 * 3.0781047 0.0000000 + 11 CARB 1.4758317 * 2.5553188 * 1.2158459 * 3.5081626 1.3498361 * + 12 CARB 3.2116952 2.4283887 * 4.5561565 1.2051461 * 2.7445242 * + 13 OXYG 2.4434954 * 1.3894724 * 4.2262679 2.2569170 * 2.6728079 * + 14 HYDR 3.2332443 3.8393965 2.3285175 * 3.7178857 0.9547102 * + 15 HYDR 2.1208518 * 3.3554981 2.4038132 * 5.1355483 3.9139430 + 16 HYDR 3.3723124 2.1145649 * 5.7307778 3.8209230 4.9040264 + 17 HYDR 3.3886864 3.8436085 4.7783689 6.0175899 5.7471828 + 18 HYDR 3.8633120 3.3655922 6.0380153 5.5022899 6.1168731 + 19 HYDR 4.4774385 3.9072687 5.2022348 3.0862504 2.9850852 * + 20 HYDR 5.2110789 4.5130339 6.0655534 2.5768228 * 3.9763690 + 21 HYDR 4.9721680 3.9554873 6.3148577 3.1110826 4.2352828 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358988 * 4.5011324 3.6903324 4.3567036 1.0705874 * + 2 CARB 3.8058440 3.3739809 2.3538763 * 5.2184231 3.8325620 + 3 CARB 3.7290935 5.0806985 4.1586966 5.6127186 2.1362194 * + 4 CARB 4.2630721 4.6180444 3.6341293 5.9674971 3.3689575 + 5 CARB 4.4170154 1.4874425 * 2.3512353 * 3.8863178 6.5440458 + 6 CARB 1.4758317 * 3.2116952 2.4434954 * 3.2332443 2.1208518 * + 7 CARB 2.5553188 * 2.4283887 * 1.3894724 * 3.8393965 3.3554981 + 8 OXYG 1.2158459 * 4.5561565 4.2262679 2.3285175 * 2.4038132 * + 9 OXYG 3.5081626 1.2051461 * 2.2569170 * 3.7178857 5.1355483 + 10 OXYG 1.3498361 * 2.7445242 * 2.6728079 * 0.9547102 * 3.9139430 + 11 CARB 0.0000000 3.4053886 3.0114122 1.9258917 * 2.5738208 * + 12 CARB 3.4053886 0.0000000 1.3696453 * 3.4652037 5.2605852 + 13 OXYG 3.0114122 1.3696453 * 0.0000000 3.5706937 4.5559541 + 14 HYDR 1.9258917 * 3.4652037 3.5706937 0.0000000 4.4396279 + 15 HYDR 2.5738208 * 5.2605852 4.5559541 4.4396279 0.0000000 + 16 HYDR 4.6657563 3.4469542 2.5271744 * 5.8563883 4.9027100 + 17 HYDR 4.5660206 6.1338456 5.2300816 6.4856064 2.4638600 * + 18 HYDR 5.3352020 5.4455478 4.4820492 7.0288345 4.2615324 + 19 HYDR 4.1689889 2.1055052 * 2.6177988 * 3.3203575 6.4918020 + 20 HYDR 5.0404108 2.1112767 * 3.2745817 4.3065023 7.2163535 + 21 HYDR 5.1509056 2.1178697 * 2.5910429 * 4.7992327 7.0914106 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8324026 2.1301493 * 3.3669193 5.8694504 6.5464983 + 2 CARB 1.0705367 * 3.3748624 2.1292746 * 4.9669125 5.3969434 + 3 CARB 3.3807209 1.0715683 * 2.1394014 * 6.6288748 7.1906642 + 4 CARB 2.1462952 * 2.1406474 * 1.0723578 * 6.2439255 6.6913376 + 5 CARB 4.4514262 7.4998695 6.6813472 1.0813997 * 1.0778637 * + 6 CARB 3.3723124 3.3886864 3.8633120 4.4774385 5.2110789 + 7 CARB 2.1145649 * 3.8436085 3.3655922 3.9072687 4.5130339 + 8 OXYG 5.7307778 4.7783689 6.0380153 5.2022348 6.0655534 + 9 OXYG 3.8209230 6.0175899 5.5022899 3.0862504 2.5768228 * + 10 OXYG 4.9040264 5.7471828 6.1168731 2.9850852 * 3.9763690 + 11 CARB 4.6657563 4.5660206 5.3352020 4.1689889 5.0404108 + 12 CARB 3.4469542 6.1338456 5.4455478 2.1055052 * 2.1112767 * + 13 OXYG 2.5271744 * 5.2300816 4.4820492 2.6177988 * 3.2745817 + 14 HYDR 5.8563883 6.4856064 7.0288345 3.3203575 4.3065023 + 15 HYDR 4.9027100 2.4638600 * 4.2615324 6.4918020 7.2163535 + 16 HYDR 0.0000000 4.2732317 2.4726486 * 4.9715668 5.2580595 + 17 HYDR 4.2732317 0.0000000 2.4717565 * 7.6899827 8.2418130 + 18 HYDR 2.4726486 * 2.4717565 * 0.0000000 7.0949343 7.4574625 + 19 HYDR 4.9715668 7.6899827 7.0949343 0.0000000 1.7705928 * + 20 HYDR 5.2580595 8.2418130 7.4574625 1.7705928 * 0.0000000 + 21 HYDR 4.2304694 7.7611933 6.6252524 1.7477404 * 1.7690785 * + + 21 HYDR + + 1 CARB 6.2684563 + 2 CARB 4.5908238 + 3 CARB 6.6954397 + 4 CARB 5.9698423 + 5 CARB 1.0818003 * + 6 CARB 4.9721680 + 7 CARB 3.9554873 + 8 OXYG 6.3148577 + 9 OXYG 3.1110826 + 10 OXYG 4.2352828 + 11 CARB 5.1509056 + 12 CARB 2.1178697 * + 13 OXYG 2.5910429 * + 14 HYDR 4.7992327 + 15 HYDR 7.0914106 + 16 HYDR 4.2304694 + 17 HYDR 7.7611933 + 18 HYDR 6.6252524 + 19 HYDR 1.7477404 * + 20 HYDR 1.7690785 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 398.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.6 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 398.3 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.6 SECONDS, CPU UTILIZATION IS 99.92% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6757054260 -644.6757054260 0.000106202 0.000048815 0.000000000 0.000000000 26086581 590305 + 2 1 0 -644.6757055967 -0.0000001707 0.000047130 0.000014542 0.000000000 0.000000000 20258198 827484 + 3 2 0 -644.6757056199 -0.0000000232 0.000011811 0.000006110 0.000000000 0.000000000 18974126 857230 + 4 3 0 -644.6757056212 -0.0000000013 0.000006621 0.000003435 0.000000000 0.000000000 17385937 894314 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 5.3 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757056212 AFTER 4 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 5.34 TOTAL CPU TIME = 403.6 ( 6.7 MIN) + TOTAL WALL CLOCK TIME= 403.9 SECONDS, CPU UTILIZATION IS 99.92% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 403.8 ( 6.7 MIN) + TOTAL WALL CLOCK TIME= 404.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.19 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.3 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 30 ENERGY= -644.6757056 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000522 0.0000595 0.0000739 + 2 CARBON 6.0 0.0000591 0.0000152 -0.0000499 + 3 CARBON 6.0 -0.0000131 -0.0000379 0.0000285 + 4 CARBON 6.0 -0.0000322 0.0000107 -0.0000150 + 5 CARBON 6.0 0.0000107 -0.0000201 -0.0000122 + 6 CARBON 6.0 -0.0000225 0.0000019 -0.0000749 + 7 CARBON 6.0 -0.0000028 -0.0000483 0.0000588 + 8 OXYGEN 8.0 -0.0000022 0.0000022 0.0000211 + 9 OXYGEN 8.0 -0.0000064 -0.0000302 0.0000008 + 10 OXYGEN 8.0 -0.0000104 -0.0000009 0.0000360 + 11 CARBON 6.0 -0.0000012 -0.0000001 0.0000063 + 12 CARBON 6.0 0.0000036 0.0000966 -0.0000183 + 13 OXYGEN 8.0 -0.0000035 -0.0000198 -0.0000044 + 14 HYDROGEN 1.0 0.0000095 0.0000005 -0.0000370 + 15 HYDROGEN 1.0 -0.0000174 -0.0000211 -0.0000330 + 16 HYDROGEN 1.0 -0.0000183 0.0000018 0.0000289 + 17 HYDROGEN 1.0 0.0000029 0.0000039 -0.0000217 + 18 HYDROGEN 1.0 0.0000041 -0.0000030 -0.0000036 + 19 HYDROGEN 1.0 -0.0000013 -0.0000008 0.0000009 + 20 HYDROGEN 1.0 0.0000016 -0.0000184 0.0000042 + 21 HYDROGEN 1.0 -0.0000123 0.0000082 0.0000106 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6937163 -0.0000117 + 2 SYM.CRD. 1.0265729 0.0000081 + 3 SYM.CRD. 0.1189124 0.0000099 + 4 SYM.CRD. -0.8681008 -0.0000198 + 5 SYM.CRD. 1.4706042 0.0000099 + 6 SYM.CRD. -2.7089677 0.0000026 + 7 SYM.CRD. 1.1288029 0.0000178 + 8 SYM.CRD. 0.1387674 -0.0000512 + 9 SYM.CRD. 1.5090062 -0.0000071 + 10 SYM.CRD. 0.8288648 -0.0000156 + 11 SYM.CRD. 0.2573340 0.0000081 + 12 SYM.CRD. -0.4336319 0.0000388 + 13 SYM.CRD. -2.8490613 0.0000044 + 14 SYM.CRD. 0.2493129 -0.0000005 + 15 SYM.CRD. 1.3271572 -0.0000143 + 16 SYM.CRD. 1.6203886 0.0000077 + 17 SYM.CRD. 0.2652427 0.0000122 + 18 SYM.CRD. -0.2730266 -0.0000049 + 19 SYM.CRD. 0.3204987 -0.0000141 + 20 SYM.CRD. -1.3319656 0.0000118 + 21 SYM.CRD. -1.0586696 0.0000057 + 22 SYM.CRD. -0.0169485 -0.0000116 + 23 SYM.CRD. -1.8527909 0.0000077 + 24 SYM.CRD. 0.8009827 0.0000102 + 25 SYM.CRD. -0.1639908 0.0000050 + 26 SYM.CRD. -0.3405175 -0.0000063 + 27 SYM.CRD. 1.5630686 -0.0000052 + 28 SYM.CRD. 0.1819605 -0.0000105 + 29 SYM.CRD. -0.3846429 -0.0000084 + 30 SYM.CRD. -2.7596100 -0.0000228 + 31 SYM.CRD. 0.2067149 0.0000181 + 32 SYM.CRD. -0.4131934 0.0000094 + 33 SYM.CRD. 0.3435182 -0.0000062 + 34 SYM.CRD. 0.0216097 -0.0000046 + 35 SYM.CRD. -0.7234462 0.0000117 + 36 SYM.CRD. 0.4884037 -0.0000054 + 37 SYM.CRD. -0.0428270 0.0000021 + 38 SYM.CRD. 0.2858476 0.0000129 + 39 SYM.CRD. -0.5362244 -0.0000075 + 40 SYM.CRD. -0.0753227 -0.0000013 + 41 SYM.CRD. 0.0238625 0.0000399 + 42 SYM.CRD. -0.3075834 0.0000151 + 43 SYM.CRD. 0.2978176 0.0000634 + 44 SYM.CRD. 0.0499529 0.0000178 + 45 SYM.CRD. 0.3223477 -0.0000174 + 46 SYM.CRD. 0.1868964 0.0000069 + 47 SYM.CRD. 0.0803975 -0.0000009 + 48 SYM.CRD. 1.7697961 0.0000276 + 49 SYM.CRD. 0.2256097 0.0000178 + 50 SYM.CRD. -0.5378054 0.0000030 + 51 SYM.CRD. -1.0881553 0.0000197 + 52 SYM.CRD. 0.3524590 -0.0000107 + 53 SYM.CRD. 0.7041735 -0.0000060 + 54 SYM.CRD. -0.1962986 0.0000256 + 55 SYM.CRD. 0.3906288 0.0000003 + 56 SYM.CRD. 0.5334093 -0.0000138 + 57 SYM.CRD. 0.0815660 0.0000291 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0000966 RMS GRADIENT = 0.0000290 + + NSERCH: 30 E= -644.6757056212 GRAD. MAX= 0.0000966 R.M.S.= 0.0000290 + + + ***** EQUILIBRIUM GEOMETRY LOCATED ***** + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231168 1.0705874 + 2 STRETCH 1 6 2.6382489 1.3961013 + 3 STRETCH 1 3 2.6102490 1.3812844 + 4 STRETCH 2 7 2.6127498 1.3826078 + 5 STRETCH 2 4 2.6154957 1.3840608 + 6 STRETCH 2 16 2.0230211 1.0705367 + 7 STRETCH 3 4 2.6227896 1.3879206 + 8 STRETCH 3 17 2.0249704 1.0715683 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368670 1.0778637 + 11 STRETCH 5 12 2.8108588 1.4874425 + 12 STRETCH 5 21 2.0443062 1.0818003 + 13 STRETCH 5 19 2.0435491 1.0813997 + 14 STRETCH 6 11 2.7889174 1.4758317 + 15 STRETCH 6 7 2.6335028 1.3935898 + 16 STRETCH 7 13 2.6257222 1.3894724 + 17 STRETCH 8 11 2.2976157 1.2158459 + 18 STRETCH 9 12 2.2773959 1.2051461 + 19 STRETCH 10 14 1.8041406 0.9547102 + 20 STRETCH 10 11 2.5508203 1.3498361 + 21 STRETCH 12 13 2.5882543 1.3696453 + 22 BEND 1 3 17 2.0948596 120.0266121 + 23 BEND 1 3 4 2.0859388 119.5154890 + 24 BEND 1 6 11 2.0245755 115.9996329 + 25 BEND 1 6 7 2.0619881 118.1432174 + 26 BEND 2 7 13 2.0286952 116.2356743 + 27 BEND 2 4 3 2.0957722 120.0789006 + 28 BEND 2 7 6 2.1097651 120.8806381 + 29 BEND 2 4 18 2.0881925 119.6446189 + 30 BEND 3 1 6 2.1175714 121.3279015 + 31 BEND 3 1 15 2.1063617 120.6856369 + 32 BEND 3 4 18 2.0992182 120.2763445 + 33 BEND 4 3 17 2.1023863 120.4578614 + 34 BEND 4 2 16 2.1192104 121.4218100 + 35 BEND 4 2 7 2.0952876 120.0511362 + 36 BEND 5 12 13 1.9319870 110.6947011 + 37 BEND 5 12 9 2.2159305 126.9634674 + 38 BEND 6 11 8 2.1585582 123.6762744 + 39 BEND 6 7 13 2.1432844 122.8011515 + 40 BEND 6 1 15 2.0592485 117.9862466 + 41 BEND 6 11 10 2.0271196 116.1453971 + 42 BEND 7 13 12 2.1522539 123.3150659 + 43 BEND 7 6 11 2.1966177 125.8569206 + 44 BEND 7 2 16 2.0686824 118.5267680 + 45 BEND 8 11 10 2.0974569 120.1754294 + 46 BEND 9 12 13 2.1350183 122.3275357 + 47 BEND 11 10 14 1.9589641 112.2403742 + 48 BEND 12 5 19 1.9036834 109.0730248 + 49 BEND 12 5 21 1.9204889 110.0359075 + 50 BEND 12 5 20 1.9153919 109.7438716 + 51 BEND 19 5 21 1.8813028 107.7907098 + 52 BEND 19 5 20 1.9228150 110.1691858 + 53 BEND 20 5 21 1.9198361 109.9985068 + 54 TORSION 1 6 7 13 3.0924364 177.1835559 + 55 TORSION 1 3 4 18 -3.1393914 -179.8738762 + 56 TORSION 1 6 7 2 0.0106944 0.6127426 + 57 TORSION 1 3 4 2 0.0045501 0.2606987 + 58 TORSION 1 6 11 10 -3.1092859 -178.1489594 + 59 TORSION 1 6 11 8 0.0214850 1.2309981 + 60 TORSION 2 7 6 11 -3.1277268 -179.2055479 + 61 TORSION 2 4 3 17 -3.1382723 -179.8097566 + 62 TORSION 2 7 13 12 -1.9146321 -109.7003415 + 63 TORSION 3 1 6 7 -0.0078562 -0.4501258 + 64 TORSION 3 4 2 16 -3.1398821 -179.9019952 + 65 TORSION 3 4 2 7 -0.0017342 -0.0993636 + 66 TORSION 3 1 6 11 3.1308767 179.3860194 + 67 TORSION 4 2 7 13 -3.0915644 -177.1335947 + 68 TORSION 4 3 1 15 3.1389334 179.8476336 + 69 TORSION 4 2 7 6 -0.0060532 -0.3468235 + 70 TORSION 4 3 1 6 0.0003446 0.0197419 + 71 TORSION 5 12 13 7 -3.0124993 -172.6034962 + 72 TORSION 6 11 10 14 -3.1236550 -178.9722464 + 73 TORSION 6 7 13 12 1.2842230 73.5805569 + 74 TORSION 6 7 2 16 3.1321937 179.4614785 + 75 TORSION 6 1 3 17 -3.1400238 -179.9101113 + 76 TORSION 7 6 11 10 0.0291954 1.6727732 + 77 TORSION 7 6 11 8 -3.1232190 -178.9472693 + 78 TORSION 7 2 4 18 -3.1409930 -179.9656412 + 79 TORSION 7 6 1 15 3.1366618 179.7174843 + 80 TORSION 7 13 12 9 0.1515517 8.6832736 + 81 TORSION 8 11 10 14 0.0283550 1.6246239 + 82 TORSION 9 12 5 19 -2.0869759 -119.5749086 + 83 TORSION 9 12 5 21 2.1358905 122.3775133 + 84 TORSION 9 12 5 20 0.0209877 1.2025071 + 85 TORSION 11 6 1 15 -0.0077906 -0.4463706 + 86 TORSION 11 6 7 13 -0.0459848 -2.6347346 + 87 TORSION 13 12 5 19 1.0783679 61.7859321 + 88 TORSION 13 12 5 21 -0.9819510 -56.2616460 + 89 TORSION 13 12 5 20 -3.0968538 -177.4366523 + 90 TORSION 13 7 2 16 0.0466824 2.6747073 + 91 TORSION 15 1 3 17 -0.0014350 -0.0822196 + 92 TORSION 16 2 4 18 0.0040444 0.2317272 + 93 TORSION 17 3 4 18 0.0009716 0.0556685 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7621117 * 1.3812844 * 2.3923284 * 5.8214322 + 2 CARB 2.7621117 * 0.0000000 2.4015608 * 1.3840608 * 4.5779111 + 3 CARB 1.3812844 * 2.4015608 * 0.0000000 1.3879206 * 6.4326546 + 4 CARB 2.3923284 * 1.3840608 * 1.3879206 * 0.0000000 5.9030902 + 5 CARB 5.8214322 4.5779111 6.4326546 5.9030902 0.0000000 + 6 CARB 1.3961013 * 2.4148601 * 2.4212279 * 2.7909795 * 4.4676149 + 7 CARB 2.3930262 * 1.3826078 * 2.7720520 * 2.3966224 * 3.6818765 + 8 OXYG 2.7727955 * 4.7910179 4.1540667 4.9897983 5.5256142 + 9 OXYG 4.4524232 3.6339100 5.0318605 4.6876515 2.4126015 * + 10 OXYG 3.6440012 4.2690592 4.8163338 5.0643858 3.4004083 + 11 CARB 2.4358988 * 3.8058440 3.7290935 4.2630721 4.4170154 + 12 CARB 4.5011324 3.3739809 5.0806985 4.6180444 1.4874425 * + 13 OXYG 3.6903324 2.3538763 * 4.1586966 3.6341293 2.3512353 * + 14 HYDR 4.3567036 5.2184231 5.6127186 5.9674971 3.8863178 + 15 HYDR 1.0705874 * 3.8325620 2.1362194 * 3.3689575 6.5440458 + 16 HYDR 3.8324026 1.0705367 * 3.3807209 2.1462952 * 4.4514262 + 17 HYDR 2.1301493 * 3.3748624 1.0715683 * 2.1406474 * 7.4998695 + 18 HYDR 3.3669193 2.1292746 * 2.1394014 * 1.0723578 * 6.6813472 + 19 HYDR 5.8694504 4.9669125 6.6288748 6.2439255 1.0813997 * + 20 HYDR 6.5464983 5.3969434 7.1906642 6.6913376 1.0778637 * + 21 HYDR 6.2684563 4.5908238 6.6954397 5.9698423 1.0818003 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961013 * 2.3930262 * 2.7727955 * 4.4524232 3.6440012 + 2 CARB 2.4148601 * 1.3826078 * 4.7910179 3.6339100 4.2690592 + 3 CARB 2.4212279 * 2.7720520 * 4.1540667 5.0318605 4.8163338 + 4 CARB 2.7909795 * 2.3966224 * 4.9897983 4.6876515 5.0643858 + 5 CARB 4.4676149 3.6818765 5.5256142 2.4126015 * 3.4004083 + 6 CARB 0.0000000 1.3935898 * 2.3762011 * 3.3264948 2.3991256 * + 7 CARB 1.3935898 * 0.0000000 3.6583942 2.7858017 * 2.8883243 * + 8 OXYG 2.3762011 * 3.6583942 0.0000000 4.5202524 2.2249107 * + 9 OXYG 3.3264948 2.7858017 * 4.5202524 0.0000000 3.0781047 + 10 OXYG 2.3991256 * 2.8883243 * 2.2249107 * 3.0781047 0.0000000 + 11 CARB 1.4758317 * 2.5553188 * 1.2158459 * 3.5081626 1.3498361 * + 12 CARB 3.2116952 2.4283887 * 4.5561565 1.2051461 * 2.7445242 * + 13 OXYG 2.4434954 * 1.3894724 * 4.2262679 2.2569170 * 2.6728079 * + 14 HYDR 3.2332443 3.8393965 2.3285175 * 3.7178857 0.9547102 * + 15 HYDR 2.1208518 * 3.3554981 2.4038132 * 5.1355483 3.9139430 + 16 HYDR 3.3723124 2.1145649 * 5.7307778 3.8209230 4.9040264 + 17 HYDR 3.3886864 3.8436085 4.7783689 6.0175899 5.7471828 + 18 HYDR 3.8633120 3.3655922 6.0380153 5.5022899 6.1168731 + 19 HYDR 4.4774385 3.9072687 5.2022348 3.0862504 2.9850852 * + 20 HYDR 5.2110789 4.5130339 6.0655534 2.5768228 * 3.9763690 + 21 HYDR 4.9721680 3.9554873 6.3148577 3.1110826 4.2352828 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358988 * 4.5011324 3.6903324 4.3567036 1.0705874 * + 2 CARB 3.8058440 3.3739809 2.3538763 * 5.2184231 3.8325620 + 3 CARB 3.7290935 5.0806985 4.1586966 5.6127186 2.1362194 * + 4 CARB 4.2630721 4.6180444 3.6341293 5.9674971 3.3689575 + 5 CARB 4.4170154 1.4874425 * 2.3512353 * 3.8863178 6.5440458 + 6 CARB 1.4758317 * 3.2116952 2.4434954 * 3.2332443 2.1208518 * + 7 CARB 2.5553188 * 2.4283887 * 1.3894724 * 3.8393965 3.3554981 + 8 OXYG 1.2158459 * 4.5561565 4.2262679 2.3285175 * 2.4038132 * + 9 OXYG 3.5081626 1.2051461 * 2.2569170 * 3.7178857 5.1355483 + 10 OXYG 1.3498361 * 2.7445242 * 2.6728079 * 0.9547102 * 3.9139430 + 11 CARB 0.0000000 3.4053886 3.0114122 1.9258917 * 2.5738208 * + 12 CARB 3.4053886 0.0000000 1.3696453 * 3.4652037 5.2605852 + 13 OXYG 3.0114122 1.3696453 * 0.0000000 3.5706937 4.5559541 + 14 HYDR 1.9258917 * 3.4652037 3.5706937 0.0000000 4.4396279 + 15 HYDR 2.5738208 * 5.2605852 4.5559541 4.4396279 0.0000000 + 16 HYDR 4.6657563 3.4469542 2.5271744 * 5.8563883 4.9027100 + 17 HYDR 4.5660206 6.1338456 5.2300816 6.4856064 2.4638600 * + 18 HYDR 5.3352020 5.4455478 4.4820492 7.0288345 4.2615324 + 19 HYDR 4.1689889 2.1055052 * 2.6177988 * 3.3203575 6.4918020 + 20 HYDR 5.0404108 2.1112767 * 3.2745817 4.3065023 7.2163535 + 21 HYDR 5.1509056 2.1178697 * 2.5910429 * 4.7992327 7.0914106 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8324026 2.1301493 * 3.3669193 5.8694504 6.5464983 + 2 CARB 1.0705367 * 3.3748624 2.1292746 * 4.9669125 5.3969434 + 3 CARB 3.3807209 1.0715683 * 2.1394014 * 6.6288748 7.1906642 + 4 CARB 2.1462952 * 2.1406474 * 1.0723578 * 6.2439255 6.6913376 + 5 CARB 4.4514262 7.4998695 6.6813472 1.0813997 * 1.0778637 * + 6 CARB 3.3723124 3.3886864 3.8633120 4.4774385 5.2110789 + 7 CARB 2.1145649 * 3.8436085 3.3655922 3.9072687 4.5130339 + 8 OXYG 5.7307778 4.7783689 6.0380153 5.2022348 6.0655534 + 9 OXYG 3.8209230 6.0175899 5.5022899 3.0862504 2.5768228 * + 10 OXYG 4.9040264 5.7471828 6.1168731 2.9850852 * 3.9763690 + 11 CARB 4.6657563 4.5660206 5.3352020 4.1689889 5.0404108 + 12 CARB 3.4469542 6.1338456 5.4455478 2.1055052 * 2.1112767 * + 13 OXYG 2.5271744 * 5.2300816 4.4820492 2.6177988 * 3.2745817 + 14 HYDR 5.8563883 6.4856064 7.0288345 3.3203575 4.3065023 + 15 HYDR 4.9027100 2.4638600 * 4.2615324 6.4918020 7.2163535 + 16 HYDR 0.0000000 4.2732317 2.4726486 * 4.9715668 5.2580595 + 17 HYDR 4.2732317 0.0000000 2.4717565 * 7.6899827 8.2418130 + 18 HYDR 2.4726486 * 2.4717565 * 0.0000000 7.0949343 7.4574625 + 19 HYDR 4.9715668 7.6899827 7.0949343 0.0000000 1.7705928 * + 20 HYDR 5.2580595 8.2418130 7.4574625 1.7705928 * 0.0000000 + 21 HYDR 4.2304694 7.7611933 6.6252524 1.7477404 * 1.7690785 * + + 21 HYDR + + 1 CARB 6.2684563 + 2 CARB 4.5908238 + 3 CARB 6.6954397 + 4 CARB 5.9698423 + 5 CARB 1.0818003 * + 6 CARB 4.9721680 + 7 CARB 3.9554873 + 8 OXYG 6.3148577 + 9 OXYG 3.1110826 + 10 OXYG 4.2352828 + 11 CARB 5.1509056 + 12 CARB 2.1178697 * + 13 OXYG 2.5910429 * + 14 HYDR 4.7992327 + 15 HYDR 7.0914106 + 16 HYDR 4.2304694 + 17 HYDR 7.7611933 + 18 HYDR 6.6252524 + 19 HYDR 1.7477404 * + 20 HYDR 1.7690785 * + 21 HYDR 0.0000000 + + * ... 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CHARGE LOW.POP. CHARGE + 1 CARBON 6.160489 -0.160489 6.053310 -0.053310 + 2 CARBON 6.210877 -0.210877 6.140108 -0.140108 + 3 CARBON 6.209301 -0.209301 6.135152 -0.135152 + 4 CARBON 6.165369 -0.165369 6.072871 -0.072871 + 5 CARBON 6.518845 -0.518845 6.335077 -0.335077 + 6 CARBON 6.131107 -0.131107 6.122118 -0.122118 + 7 CARBON 5.567254 0.432746 5.801490 0.198510 + 8 OXYGEN 8.555572 -0.555572 8.371395 -0.371395 + 9 OXYGEN 8.541637 -0.541637 8.346476 -0.346476 + 10 OXYGEN 8.752780 -0.752780 8.399208 -0.399208 + 11 CARBON 5.192859 0.807141 5.616638 0.383362 + 12 CARBON 5.218596 0.781404 5.613060 0.386940 + 13 OXYGEN 8.787858 -0.787858 8.320600 -0.320600 + 14 HYDROGEN 0.552184 0.447816 0.670140 0.329860 + 15 HYDROGEN 0.728245 0.271755 0.844352 0.155648 + 16 HYDROGEN 0.768425 0.231575 0.857977 0.142023 + 17 HYDROGEN 0.781420 0.218580 0.867770 0.132230 + 18 HYDROGEN 0.778664 0.221336 0.866353 0.133647 + 19 HYDROGEN 0.784904 0.215096 0.849455 0.150545 + 20 HYDROGEN 0.796837 0.203163 0.861269 0.138731 + 21 HYDROGEN 0.796775 0.203225 0.855180 0.144820 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.762 0.093 1 3 1.381 1.461 1 6 1.396 1.387 + 1 15 1.071 0.905 2 4 1.384 1.437 2 7 1.383 1.443 + 2 16 1.071 0.927 3 4 1.388 1.428 3 7 2.772 0.093 + 3 17 1.072 0.935 4 6 2.791 0.093 4 18 1.072 0.932 + 5 12 1.487 0.906 5 19 1.081 0.933 5 20 1.078 0.945 + 5 21 1.082 0.936 6 7 1.394 1.357 6 11 1.476 0.966 + 7 13 1.389 0.704 8 11 1.216 1.813 9 12 1.205 1.844 + 10 11 1.350 0.866 10 14 0.955 0.753 12 13 1.370 0.783 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.846 3.846 0.000 + 2 CARBON 3.848 3.848 -0.000 + 3 CARBON 3.843 3.843 -0.000 + 4 CARBON 3.843 3.843 0.000 + 5 CARBON 3.674 3.674 0.000 + 6 CARBON 3.687 3.687 -0.000 + 7 CARBON 3.610 3.610 0.000 + 8 OXYGEN 1.863 1.863 0.000 + 9 OXYGEN 1.871 1.871 0.000 + 10 OXYGEN 1.592 1.592 0.000 + 11 CARBON 3.674 3.674 -0.000 + 12 CARBON 3.524 3.524 -0.000 + 13 OXYGEN 1.458 1.458 0.000 + 14 HYDROGEN 0.783 0.783 0.000 + 15 HYDROGEN 0.910 0.910 0.000 + 16 HYDROGEN 0.923 0.923 -0.000 + 17 HYDROGEN 0.928 0.928 0.000 + 18 HYDROGEN 0.926 0.926 0.000 + 19 HYDROGEN 0.921 0.921 0.000 + 20 HYDROGEN 0.924 0.924 -0.000 + 21 HYDROGEN 0.923 0.923 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.595736 1.546013 -2.626834 3.105691 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.4 SECONDS, CPU UTILIZATION IS 99.92% + $VIB + IVIB= 0 IATOM= 0 ICOORD= 0 E= -644.6757056212 + 5.217096416E-05 5.953543768E-05 7.396355108E-05 5.904061111E-05 1.523747899E-05 + -4.995962499E-05-1.315423000E-05-3.787255537E-05 2.848063317E-05-3.223078826E-05 + 1.067568541E-05-1.508741035E-05 1.068575464E-05-2.015202888E-05-1.228562234E-05 + -2.244263507E-05 1.926059972E-06-7.489637928E-05-2.805486881E-06-4.833806110E-05 + 5.877036977E-05-2.168889169E-06 2.254475061E-06 2.127969737E-05-6.445999410E-06 + -3.013158646E-05 7.264691549E-07-1.033536868E-05-9.443594072E-07 3.605670255E-05 + -1.169052259E-06-6.966830796E-08 6.399385961E-06 3.547803457E-06 9.659841639E-05 + -1.833779055E-05-3.498629982E-06-1.988899606E-05-4.440379070E-06 9.466510794E-06 + 4.771158225E-07-3.695352378E-05-1.738888894E-05-2.108843626E-05-3.294438602E-05 + -1.831501276E-05 1.818871371E-06 2.890919880E-05 2.940236538E-06 3.910235843E-06 + -2.168709809E-05 4.053072568E-06-2.949596038E-06-3.653367827E-06-1.259682821E-06 + -8.061607306E-07 8.632859547E-07 1.621716221E-06-1.837446128E-05 4.193849088E-06 + -1.231200526E-05 8.182133354E-06 1.060243940E-05 + -5.957362627E-01 1.546013429E+00-2.626833929E+00 + ......END OF GEOMETRY SEARCH...... + STEP CPU TIME = 0.00 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.4 SECONDS, CPU UTILIZATION IS 99.92% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sun Jan 5 14:12:36 2014 + DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 409.229 + 0.618 = 409.848 + 1: 3.302 + 0.11 = 3.314 + ---------------------------------------- +set exit_status=0 +unset echo +----- accounting info ----- +Files used on the master node wn452 were: +-rw------- 1 langner grant012 1.9K Jan 5 14:05 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F05 +-rw------- 1 langner grant012 3.3M Jan 5 14:12 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F10 +-rw------- 1 langner grant012 6 Jan 5 14:05 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.nodes.mpd +/lustre/scratch/tmp/pbs.5854265.nova/aspirin-*.cube: No match. diff --git a/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 b/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 new file mode 100755 index 0000000..3a47634 --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 @@ -0,0 +1,50 @@ +#!/bin/bash + +pwd | grep -q /lustre && echo 'Prosze wstawic zadanie z dysku home a nie lustre!' && exit 1 + +export CURDIR=`pwd` + +export Q=$2 +export NNODES=1 +export PPN=1 +export MEM=2000 +export NCPUS=1 +export MPIPROCS=$(( 2 * $PPN )) + +if [ ! -f "$1" ] ; then + echo "Brak pliku $1" + exit 1 +fi + +export NAME="`basename $1 .inp`" + +if [ -f "$CURDIR/${NAME}.irc" ] ; then + echo "Prosze usunac lub przeniesc plik $CURDIR/${NAME}.irc" + exit 1 +fi + +if [ -f "$CURDIR/${NAME}.dat" ] ; then + echo "Prosze usunac lub przeniesc plik $CURDIR/${NAME}.dat" + exit 1 +fi + +if [ "$Q" = "bigmem" ]; then + echo Ta wersja GAMESS-a nie jest dostepne w kolejce bigmem. + exit 1 +fi + +cat <& ${CURDIR}/${NAME}.out + +/usr/local/bin/cleanipcs-safe >&/dev/null +EOF diff --git a/kml-molpro-2012.1/b3lyp/aspirin.inp b/kml-molpro-2012.1/b3lyp/aspirin.inp new file mode 100644 index 0000000..8f3b444 --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.inp @@ -0,0 +1,29 @@ +***, aspirin qmspeedtest +gprint,basis,orbital +basis=6-31g +geomtyp=xyz +geometry={ +C, 2.056390000, -0.165430000, 0.397270000 +C, 0.688900000, 2.028540000, -0.648160000 +C, 2.740710000, 1.023270000, 0.125330000 +C, 2.057340000, 2.117820000, -0.400160000 +C, -3.593960000, 1.032090000, 0.045890000 +C, 0.677380000, -0.275070000, 0.150970000 +C, 0.002740000, 0.842340000, -0.358870000 +O, 0.632930000, -2.545260000, 0.933600000 +O, -1.764520000, 1.432520000, 1.565710000 +O, -1.248940000, -1.684110000, 0.129750000 +C, 0.052780000, -1.588810000, 0.449580000 +C, -2.151990000, 1.128410000, 0.445130000 +O, -1.361670000, 0.828320000, -0.658250000 +H, -1.476520000, -2.601110000, 0.392320000 +H, 2.609480000, -1.011730000, 0.802840000 +H, 0.157080000, 2.882660000, -1.058230000 +H, 3.807770000, 1.091260000, 0.323640000 +H, 2.590440000, 3.040810000, -0.614050000 +H, -3.816400000, 0.020490000, -0.302870000 +H, -4.224800000, 1.245910000, 0.914400000 +H, -3.812960000, 1.765760000, -0.733320000 +} +optg,procedure=rundft +rundft={ks,b3lyp3} diff --git a/kml-molpro-2012.1/b3lyp/aspirin.log b/kml-molpro-2012.1/b3lyp/aspirin.log new file mode 100644 index 0000000..dc9654c --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.log @@ -0,0 +1,15834 @@ +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.009365879 -0.004385079 -0.000113055 + 2 0.000535635 0.000443926 -0.001000125 + 3 -0.003936831 0.006316891 -0.003355820 + 4 -0.001205050 -0.004191536 0.001666999 + 5 0.005000777 -0.001364296 -0.007757588 + 6 -0.001947942 0.007979352 -0.002900829 + 7 -0.022947843 -0.008794140 0.013500278 + 8 -0.021613868 0.025745203 -0.014356270 + 9 -0.014236309 0.000733782 0.000584309 + 10 0.023786043 0.007331133 0.002226002 + 11 -0.013208667 -0.037221524 0.009093472 + 12 0.039795630 0.001044028 0.000546358 + 13 -0.003958619 -0.003422379 -0.011190842 + 14 0.012801712 0.003680273 0.002292907 + 15 0.006388380 -0.000595282 0.001512585 + 16 0.002022434 0.003518717 -0.000885824 + 17 0.002026019 0.000802019 0.000191378 + 18 0.001352663 0.001040947 0.000099869 + 19 -0.000542375 -0.001043473 0.004593022 + 20 -0.002040236 -0.000353353 0.001203895 + 21 0.001294328 0.002734790 0.004049277 + + Nuclear force contribution to virial = -0.310031012 + Reading points 1 to 1 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + No hessian update for point 1 + + Quadratic Steepest Descent - Minimum Search + + Optimization point 1 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree 0.00000000 -648.48666314 0.00000000 + GX1 / ANGSTROM 0.00000000 2.05639000 2.08185814 -0.01769895 -0.00000000 + GY1 / ANGSTROM 0.00000000 -0.16543000 -0.16189526 -0.00828660 -0.00000000 + GZ1 / ANGSTROM 0.00000000 0.39727000 0.38669852 -0.00021364 -0.00000000 + GX2 / ANGSTROM 0.00000000 0.68890000 0.72556593 0.00101220 -0.00000000 + GY2 / ANGSTROM 0.00000000 2.02854000 2.03794322 0.00083890 -0.00000000 + GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64853059 -0.00188996 -0.00000000 + GX3 / ANGSTROM 0.00000000 2.74071000 2.77854288 -0.00743953 0.01247077 + GY3 / ANGSTROM 0.00000000 1.02327000 1.01767146 0.01193719 0.02466686 + GZ3 / ANGSTROM 0.00000000 0.12533000 0.12011445 -0.00634158 0.03500946 + GX4 / ANGSTROM 0.00000000 2.05734000 2.09829364 -0.00227721 0.04442882 + GY4 / ANGSTROM 0.00000000 2.11782000 2.11888898 -0.00792086 0.04958776 + GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40825634 0.00315017 0.05345663 + GX5 / ANGSTROM 0.00000000 -3.59396000 -3.65365187 0.00945010 0.07302286 + GY5 / ANGSTROM 0.00000000 1.03209000 1.03171548 -0.00257814 0.07963338 + GZ5 / ANGSTROM 0.00000000 0.04589000 0.04844216 -0.01465972 0.09956416 + GX6 / ANGSTROM 0.00000000 0.67738000 0.69932274 -0.00368108 0.10107486 + GY6 / ANGSTROM 0.00000000 -0.27507000 -0.26425176 0.01507879 0.18516938 + GZ6 / ANGSTROM 0.00000000 0.15097000 0.14993197 -0.00548177 0.20223605 + GX7 / ANGSTROM 0.00000000 0.00274000 0.02872692 -0.04336514 0.20582010 + GY7 / ANGSTROM 0.00000000 0.84234000 0.86557377 -0.01661852 0.22480333 + GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34886677 0.02551183 0.26472060 + GX8 / ANGSTROM 0.00000000 0.63293000 0.69472365 -0.04084429 0.27014855 + GY8 / ANGSTROM 0.00000000 -2.54526000 -2.53742876 0.04865138 0.30964878 + GZ8 / ANGSTROM 0.00000000 0.93360000 0.93113289 -0.02712942 0.33861154 + GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80405456 -0.02690272 0.35287350 + GY9 / ANGSTROM 0.00000000 1.43252000 1.42260724 0.00138665 0.35928757 + GZ9 / ANGSTROM 0.00000000 1.56571000 1.58083119 0.00110418 0.41486675 + GX10 / ANGSTROM 0.00000000 -1.24894000 -1.24968070 0.04494911 0.43700079 + GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69830829 0.01385383 0.46379359 + GZ10 / ANGSTROM 0.00000000 0.12975000 0.14989126 0.00420653 0.51309855 + GX11 / ANGSTROM 0.00000000 0.05278000 0.07850313 -0.02496076 0.59017318 + GY11 / ANGSTROM 0.00000000 -1.58881000 -1.57864198 -0.07033849 0.72295931 + GZ11 / ANGSTROM 0.00000000 0.44958000 0.45056946 0.01718417 0.85441753 + GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21481888 0.07520284 1.09295119 + GY12 / ANGSTROM 0.00000000 1.12841000 1.13315859 0.00197293 1.16924998 + GZ12 / ANGSTROM 0.00000000 0.44513000 0.46156396 0.00103247 1.41006043 + GX13 / ANGSTROM 0.00000000 -1.36167000 -1.35835514 -0.00748071 1.68758120 + GY13 / ANGSTROM 0.00000000 0.82832000 0.86046454 -0.00646736 2.12584008 + GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.61272517 -0.02114763 2.17731864 + GX14 / ANGSTROM 0.00000000 -1.47652000 -1.51575524 0.02419173 2.22436536 + GY14 / ANGSTROM 0.00000000 -2.60111000 -2.61246140 0.00695471 2.42596054 + GZ14 / ANGSTROM 0.00000000 0.39232000 0.40039393 0.00433297 3.16601893 + GX15 / ANGSTROM 0.00000000 2.60948000 2.59918048 0.01207229 3.30821187 + GY15 / ANGSTROM 0.00000000 -1.01173000 -1.02958516 -0.00112492 3.70484485 + GZ15 / ANGSTROM 0.00000000 0.80284000 0.78390430 0.00285837 4.04325679 + GX16 / ANGSTROM 0.00000000 0.15708000 0.17981303 0.00382185 4.34964046 + GY16 / ANGSTROM 0.00000000 2.88266000 2.87965348 0.00664941 4.39132658 + GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.06028457 -0.00167396 4.89279203 + GX17 / ANGSTROM 0.00000000 3.80777000 3.84316321 0.00382862 5.13081426 + GY17 / ANGSTROM 0.00000000 1.09126000 1.07387069 0.00151560 5.23354591 + GZ17 / ANGSTROM 0.00000000 0.32364000 0.32251301 0.00036165 5.62877543 + GX18 / ANGSTROM 0.00000000 2.59044000 2.63074480 0.00255616 5.67007969 + GY18 / ANGSTROM 0.00000000 3.04081000 3.03826386 0.00196710 6.35984792 + GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.63052585 0.00018873 6.70398997 + GX19 / ANGSTROM 0.00000000 -3.81640000 -3.85472132 -0.00102494 7.20501593 + GY19 / ANGSTROM 0.00000000 0.02049000 0.02773582 -0.00197188 7.25859421 + GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33662193 0.00867955 7.32397721 + GX20 / ANGSTROM 0.00000000 -4.22480000 -4.29030023 -0.00385549 7.47493068 + GY20 / ANGSTROM 0.00000000 1.24591000 1.23709309 -0.00066774 8.17254814 + GZ20 / ANGSTROM 0.00000000 0.91440000 0.91179310 0.00227503 8.81794225 + GX21 / ANGSTROM 0.00000000 -3.81296000 -3.87492064 0.00244592 8.96974064 + GY21 / ANGSTROM 0.00000000 1.76576000 1.74661241 0.00516800 9.52590762 + GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74944896 0.00765203 11.72184016 + Convergence: 0.00000000 (line search) 0.39384931 0.08363798 (total) + + Geometry written to block 2 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 2 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934141735 -0.305937698 0.730754293 + 2 C 6.00 1.371120904 3.851154553 -1.225545200 + 3 C 6.00 5.250685095 1.923120355 0.226983406 + 4 C 6.00 3.965200332 4.004119869 -0.771492673 + 5 C 6.00 -6.904401409 1.949659699 0.091542407 + 6 C 6.00 1.321528464 -0.499363449 0.283330359 + 7 C 6.00 0.054286020 1.635697372 -0.659262648 + 8 O 8.00 1.312837432 -4.795045433 1.759586157 + 9 O 8.00 -3.409169036 2.688338077 2.987338006 + 10 O 8.00 -2.361554281 -3.209337561 0.283253432 + 11 C 6.00 0.148349418 -2.983201008 0.851452875 + 12 C 6.00 -4.185401112 2.141359392 0.872229477 + 13 O 8.00 -2.566919195 1.626042329 -1.157882763 + 14 H 1.00 -2.864362295 -4.936836572 0.756634871 + 15 H 1.00 4.911739279 -1.945633981 1.481364438 + 16 H 1.00 0.339797373 5.441756422 -2.003647467 + 17 H 1.00 7.262525947 2.029321505 0.609461267 + 18 H 1.00 4.971387201 5.741486602 -1.191521171 + 19 H 1.00 -7.284367604 0.052413101 -0.636123262 + 20 H 1.00 -8.107492455 2.337767135 1.723039239 + 21 H 1.00 -7.322538796 3.300619109 -1.416253285 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.637379633 1- 6 2.657696333 1-15 2.051271910 2- 4 2.637955679 2- 7 2.638746021 + ( 1.395641194) ( 1.406392328) ( 1.085486344) ( 1.395946024) ( 1.396364254) + + 2-16 2.049167067 3- 4 2.641966036 3-17 2.050627126 4-18 2.051165308 5-12 2.835345427 + ( 1.084372509) ( 1.398068213) ( 1.085145139) ( 1.085429933) ( 1.500400179) + + 5-19 2.067224296 5-20 2.063937344 5-21 2.067215046 6- 7 2.655723950 6-11 2.805095594 + ( 1.093927983) ( 1.092188603) ( 1.093923089) ( 1.405348588) ( 1.484392657) + + 7-13 2.668226380 8-11 2.337417081 9-12 2.318492184 10-11 2.583332136 10-14 1.860418963 + ( 1.411964589) ( 1.236907847) ( 1.226893223) ( 1.367040490) ( 0.984491315) + + 12-13 2.646958839 + ( 1.400710291) + + Bond angles + + 1- 3- 4 119.67146424 1- 3-17 119.86042080 1- 6- 7 118.05514490 1- 6-11 116.19865357 + + 2- 4- 3 119.85765927 2- 4-18 119.75245128 2- 7- 6 120.86547620 2- 7-13 116.94778360 + + 3- 1- 6 121.33715668 3- 1-15 120.50356945 3- 4-18 120.38967517 4- 2- 7 120.16449548 + + 4- 2-16 121.01523047 4- 3-17 120.46805725 5-12- 9 126.02941101 5-12-13 111.22437496 + + 6- 1-15 118.15923164 6- 7-13 122.15303983 6-11- 8 123.82791203 6-11-10 116.05976697 + + 7- 2-16 118.81813510 7- 6-11 125.74571288 7-13-12 117.17085439 8-11-10 120.10816788 + + 9-12-13 122.74469922 11-10-14 106.73233398 12- 5-19 109.58680549 12- 5-20 109.18545353 + + 12- 5-21 110.52498850 19- 5-20 110.10171601 19- 5-21 107.80980759 20- 5-21 109.61925529 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.09340129 + + + Eigenvalues of metric + + 1 0.544E-03 0.183E-02 0.313E-02 0.442E-02 0.557E-02 0.618E-02 0.733E-02 0.899E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43480806. AND WROTE 27134915. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.58 SEC + SORT2 READ 27134915. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.02 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96486 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49076906 2139.323980 -0.24621 0.46879 -0.86094 0 start + 2 0.000D+00 0.680D-03 -648.49374381 2138.915890 -0.27277 0.47567 -0.80665 1 diag + 3 0.177D-02 0.179D-03 -648.49369046 2139.286998 -0.28049 0.53424 -0.85799 2 diag + 4 0.470D-03 0.230D-03 -648.49385473 2139.188151 -0.26375 0.48158 -0.82148 3 diag + 5 0.301D-03 0.798D-04 -648.49387466 2139.121194 -0.27825 0.49220 -0.83134 4 diag + 6 0.907D-04 0.176D-04 -648.49387564 2139.132321 -0.27224 0.49345 -0.82797 5 diag + 7 0.280D-04 0.787D-05 -648.49387587 2139.127947 -0.27408 0.49320 -0.82929 6 diag + 8 0.942D-05 0.205D-05 -648.49387588 2139.131307 -0.27371 0.49341 -0.82884 7 orth + 9 0.307D-05 0.103D-05 -648.49387588 2139.131443 -0.27383 0.49323 -0.82907 8 diag + 10 0.130D-05 0.342D-06 -648.49387588 2139.130925 -0.27388 0.49323 -0.82904 9 diag + 11 0.486D-06 0.911D-07 -648.49387588 2139.130964 -0.27381 0.49326 -0.82904 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.493875882132 + Nuclear energy 777.09340129 + One-electron energy -2425.47185802 + Two-electron energy 1069.56548187 + SCF exchange energy -82.23642277 Factor= 0.2000 + Density functional -69.68090102 B88=-82.68827453 DIRAC=-74.59612300 LYP= -3.26377566 VWN3= -8.07365912 + Virial quotient -1.00555902 + !RKS STATE 1.1 Dipole moment -0.27380666 0.49325819 -0.82903983 + Dipole moment /Debye -0.69590154 1.25365516 -2.10707104 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.202391 -19.201399 -19.151618 -19.149499 -10.340379 -10.337054 -10.274435 -10.225499 -10.213312 -10.209943 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.208479 -10.205677 -10.199392 -1.128437 -1.118734 -1.040450 -1.031198 -0.882572 -0.792145 -0.784393 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751180 -0.682114 -0.648069 -0.612739 -0.590836 -0.532805 -0.509189 -0.499263 -0.487243 -0.474621 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.472082 -0.461022 -0.456072 -0.450474 -0.418362 -0.408575 -0.404609 -0.394783 -0.384009 -0.370679 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.364524 -0.323686 -0.311549 -0.287672 -0.283795 -0.273936 -0.263926 -0.062683 -0.018537 + + HOMO 47.1 -0.263926 = -7.1818eV + LUMO 48.1 -0.062683 = -1.7057eV + LUMO-HOMO 0.201243 = 5.4761eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.00 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS INT + CPU TIMES * 159.46 45.46 39.44 14.47 + REAL TIME * 177.81 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 159.3 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49387588 + C 2.0818581430 -0.1618952573 0.3866985171 + C 0.7255659331 2.0379432177 -0.6485305885 + C 2.7785428842 1.0176714619 0.1201144452 + C 2.0982936448 2.1188889766 -0.4082563396 + C -3.6536518674 1.0317154783 0.0484421554 + C 0.6993227444 -0.2642517561 0.1499319684 + C 0.0287269244 0.8655737699 -0.3488667683 + O 0.6947236479 -2.5374287591 0.9311328915 + O -1.8040545554 1.4226072402 1.5808311885 + O -1.2496807032 -1.6983082932 0.1498912605 + C 0.0785031308 -1.5786419832 0.4505694562 + C -2.2148188791 1.1331585865 0.4615639603 + O -1.3583551352 0.8604645414 -0.6127251686 + H -1.5157552447 -2.6124613985 0.4003939294 + H 2.5991804829 -1.0295851599 0.7839042990 + H 0.1798130253 2.8796534754 -1.0602845742 + H 3.8431632109 1.0738706900 0.3225130123 + H 2.6307448040 3.0382638553 -0.6305258475 + H -3.8547213182 0.0277358185 -0.3366219322 + H -4.2903002295 1.2370930877 0.9117930955 + H -3.8749206429 1.7466124079 -0.7494489604 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.004511755 -0.000896871 0.000095942 + 2 0.001788212 -0.000542141 -0.000670568 + 3 -0.000227097 0.002850613 -0.001308983 + 4 -0.000249618 -0.001002482 0.001329426 + 5 -0.001343791 0.000646225 0.000098067 + 6 0.002690439 0.003791566 -0.001077231 + 7 -0.004247928 -0.002101813 0.004149665 + 8 -0.004453139 0.004507853 -0.002248128 + 9 -0.001833235 0.000461914 -0.000327009 + 10 0.007405078 0.002954252 -0.000564525 + 11 -0.007679187 -0.008204298 0.000003159 + 12 0.007630690 -0.000108957 -0.002698061 + 13 0.000005645 -0.002183004 -0.000598776 + 14 0.002981296 -0.001162849 0.001333264 + 15 0.002023651 -0.000500296 0.000426416 + 16 0.000230115 0.000502125 -0.000867836 + 17 0.000593842 0.000157517 0.000394533 + 18 0.000285786 0.000353749 0.000015912 + 19 -0.000079987 0.000131412 0.000398103 + 20 -0.000961792 0.000319314 0.001166320 + 21 -0.000047224 0.000026169 0.000950309 + + Nuclear force contribution to virial = -0.046258176 + Reading points 1 to 2 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 1 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 2 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.48666314 -648.49387588 0.00000000 + GX1 / ANGSTROM 2.05639000 2.08185814 2.08751462 -0.00852598 -0.00000000 + GY1 / ANGSTROM -0.16543000 -0.16189526 -0.16442215 -0.00169484 -0.00000000 + GZ1 / ANGSTROM 0.39727000 0.38669852 0.37117474 0.00018130 0.00000000 + GX2 / ANGSTROM 0.68890000 0.72556593 0.73827114 0.00337923 0.00000000 + GY2 / ANGSTROM 2.02854000 2.03794322 2.05865797 -0.00102450 0.00000000 + GZ2 / ANGSTROM -0.64816000 -0.64853059 -0.63093587 -0.00126719 0.00000000 + GX3 / ANGSTROM 2.74071000 2.77854288 2.79406318 -0.00042915 0.01098150 + GY3 / ANGSTROM 1.02327000 1.01767146 1.00516752 0.00538688 0.02237247 + GZ3 / ANGSTROM 0.12533000 0.12011445 0.09689022 -0.00247362 0.03377541 + GX4 / ANGSTROM 2.05734000 2.09829364 2.11780346 -0.00047171 0.04087777 + GY4 / ANGSTROM 2.11782000 2.11888898 2.11867553 -0.00189442 0.04652498 + GZ4 / ANGSTROM -0.40016000 -0.40825634 -0.41700933 0.00251225 0.05136850 + GX5 / ANGSTROM -3.59396000 -3.65365187 -3.65733059 -0.00253940 0.06936991 + GY5 / ANGSTROM 1.03209000 1.03171548 1.00389299 0.00122119 0.07515654 + GZ5 / ANGSTROM 0.04589000 0.04844216 0.03069850 0.00018532 0.09325055 + GX6 / ANGSTROM 0.67738000 0.69932274 0.69904089 0.00508419 0.09913925 + GY6 / ANGSTROM -0.27507000 -0.26425176 -0.25037907 0.00716502 0.17915432 + GZ6 / ANGSTROM 0.15097000 0.14993197 0.15395738 -0.00203567 0.19680303 + GX7 / ANGSTROM 0.00274000 0.02872692 0.03589901 -0.00802742 0.19836557 + GY7 / ANGSTROM 0.84234000 0.86557377 0.89047341 -0.00397185 0.21803000 + GZ7 / ANGSTROM -0.35887000 -0.34886677 -0.33598773 0.00784173 0.26774314 + GX8 / ANGSTROM 0.63293000 0.69472365 0.70084243 -0.00841521 0.27154526 + GY8 / ANGSTROM -2.54526000 -2.53742876 -2.52379378 0.00851861 0.30902941 + GZ8 / ANGSTROM 0.93360000 0.93113289 0.93611110 -0.00424835 0.32638644 + GX9 / ANGSTROM -1.76452000 -1.80405456 -1.83303274 -0.00346431 0.33908914 + GY9 / ANGSTROM 1.43252000 1.42260724 1.39184533 0.00087289 0.34364864 + GZ9 / ANGSTROM 1.56571000 1.58083119 1.61223629 -0.00061796 0.37740303 + GX10 / ANGSTROM -1.24894000 -1.24968070 -1.26744942 0.01399357 0.42286149 + GY10 / ANGSTROM -1.68411000 -1.69830829 -1.66614304 0.00558273 0.45220166 + GZ10 / ANGSTROM 0.12975000 0.14989126 0.18697351 -0.00106680 0.50966978 + GX11 / ANGSTROM 0.05278000 0.07850313 0.07684445 -0.01451156 0.58035089 + GY11 / ANGSTROM -1.58881000 -1.57864198 -1.55828796 -0.01550388 0.70691036 + GZ11 / ANGSTROM 0.44958000 0.45056946 0.46591401 0.00000597 0.84295225 + GX12 / ANGSTROM -2.15199000 -2.21481888 -2.23345374 0.01441991 1.06696124 + GY12 / ANGSTROM 1.12841000 1.13315859 1.12587370 -0.00020590 1.15803652 + GZ12 / ANGSTROM 0.44513000 0.46156396 0.48222693 -0.00509860 1.33371164 + GX13 / ANGSTROM -1.36167000 -1.35835514 -1.35600936 0.00001067 1.64411352 + GY13 / ANGSTROM 0.82832000 0.86046454 0.89858577 -0.00412528 2.10499921 + GZ13 / ANGSTROM -0.65825000 -0.61272517 -0.59140906 -0.00113152 2.14483690 + GX14 / ANGSTROM -1.47652000 -1.51575524 -1.56064574 0.00563383 2.18798237 + GY14 / ANGSTROM -2.60111000 -2.61246140 -2.57362778 -0.00219747 2.36007574 + GZ14 / ANGSTROM 0.39232000 0.40039393 0.43089112 0.00251950 3.11260349 + GX15 / ANGSTROM 2.60948000 2.59918048 2.58700010 0.00382415 3.26080526 + GY15 / ANGSTROM -1.01173000 -1.02958516 -1.04417510 -0.00094542 3.69626307 + GZ15 / ANGSTROM 0.80284000 0.78390430 0.76009609 0.00080581 3.88635369 + GX16 / ANGSTROM 0.15708000 0.17981303 0.18911789 0.00043485 4.21709426 + GY16 / ANGSTROM 2.88266000 2.87965348 2.90940949 0.00094888 4.46578011 + GZ16 / ANGSTROM -1.05823000 -1.06028457 -1.01744198 -0.00163997 4.80315460 + GX17 / ANGSTROM 3.80777000 3.84316321 3.86204455 0.00112220 5.01853952 + GY17 / ANGSTROM 1.09126000 1.07387069 1.04622930 0.00029766 5.14243320 + GZ17 / ANGSTROM 0.32364000 0.32251301 0.28044656 0.00074556 5.60657259 + GX18 / ANGSTROM 2.59044000 2.63074480 2.65750502 0.00054006 5.64334241 + GY18 / ANGSTROM 3.04081000 3.03826386 3.03097800 0.00066849 6.31389675 + GZ18 / ANGSTROM -0.61405000 -0.63052585 -0.64792322 0.00003007 6.57698053 + GX19 / ANGSTROM -3.81640000 -3.85472132 -3.82884078 -0.00015115 7.09062739 + GY19 / ANGSTROM 0.02049000 0.02773582 0.00230875 0.00024833 7.15362307 + GZ19 / ANGSTROM -0.30287000 -0.33662193 -0.37746029 0.00075230 7.26950966 + GX20 / ANGSTROM -4.22480000 -4.29030023 -4.31730415 -0.00181752 7.42091036 + GY20 / ANGSTROM 1.24591000 1.23709309 1.18418960 0.00060342 7.57960640 + GZ20 / ANGSTROM 0.91440000 0.91179310 0.88019884 0.00220403 8.55364317 + GX21 / ANGSTROM -3.81296000 -3.87492064 -3.86970021 -0.00008924 8.61056520 + GY21 / ANGSTROM 1.76576000 1.74661241 1.72322149 0.00004945 9.09527185 + GZ21 / ANGSTROM -0.73332000 -0.74944896 -0.76712783 0.00179582 11.22135448 + Convergence: 0.00000000 (line search) 0.35053612 0.02083355 (total) + + Geometry written to block 3 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 3 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.944830922 -0.310712830 0.701418606 + 2 C 6.00 1.395130257 3.890299765 -1.192295993 + 3 C 6.00 5.280014203 1.899491333 0.183095989 + 4 C 6.00 4.002068537 4.003716519 -0.788033432 + 5 C 6.00 -6.911353187 1.897082825 0.058011751 + 6 C 6.00 1.320995828 -0.473147865 0.290937291 + 7 C 6.00 0.067839294 1.682750878 -0.634924784 + 8 O 8.00 1.324400252 -4.769279056 1.768993600 + 9 O 8.00 -3.463929872 2.630206495 3.046685038 + 10 O 8.00 -2.395132281 -3.148554038 0.353328732 + 11 C 6.00 0.145214967 -2.944737473 0.880449885 + 12 C 6.00 -4.220615893 2.127592949 0.911276836 + 13 O 8.00 -2.562486316 1.698081015 -1.117601148 + 14 H 1.00 -2.949193035 -4.863451663 0.814266214 + 15 H 1.00 4.888721691 -1.973204980 1.436373449 + 16 H 1.00 0.357381016 5.497987140 -1.922686689 + 17 H 1.00 7.298206514 1.977086856 0.529967185 + 18 H 1.00 5.021956677 5.727718336 -1.224397441 + 19 H 1.00 -7.235460475 0.004362897 -0.713296569 + 20 H 1.00 -8.158522476 2.237794033 1.663334741 + 21 H 1.00 -7.312673604 3.256416680 -1.449661499 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.633699901 1- 6 2.660712433 1-15 2.048162239 2- 4 2.640533804 2- 7 2.635457466 + ( 1.393693963) ( 1.407988379) ( 1.083840777) ( 1.397310309) ( 1.394624026) + + 2-16 2.048182793 3- 4 2.646507343 3-17 2.049253741 4-18 2.050065275 5-12 2.832183505 + ( 1.083851654) ( 1.400471369) ( 1.084418375) ( 1.084847820) ( 1.498726963) + + 5-19 2.069384155 5-20 2.061207720 5-21 2.069281333 6- 7 2.659985201 6-11 2.799775155 + ( 1.095070932) ( 1.090744149) ( 1.095016521) ( 1.407603544) ( 1.481577203) + + 7-13 2.674289495 8-11 2.347113090 9-12 2.320595247 10-11 2.602453082 10-14 1.860193685 + ( 1.415173051) ( 1.242038754) ( 1.228006116) ( 1.377158858) ( 0.984372102) + + 12-13 2.655225051 + ( 1.405084582) + + Bond angles + + 1- 3- 4 119.64734444 1- 3-17 119.85065550 1- 6- 7 117.95661758 1- 6-11 115.81994821 + + 2- 4- 3 119.91829560 2- 4-18 119.64957385 2- 7- 6 121.01370644 2- 7-13 116.89622986 + + 3- 1- 6 121.38629489 3- 1-15 121.20942764 3- 4-18 120.43183508 4- 2- 7 120.05427209 + + 4- 2-16 121.40626684 4- 3-17 120.50187177 5-12- 9 127.20363502 5-12-13 110.48230407 + + 6- 1-15 117.40427169 6- 7-13 122.06207513 6-11- 8 123.70800421 6-11-10 115.87584407 + + 7- 2-16 118.53741754 7- 6-11 126.22301338 7-13-12 118.50445764 8-11-10 120.41149457 + + 9-12-13 122.31273399 11-10-14 108.22525745 12- 5-19 109.60486898 12- 5-20 109.07191190 + + 12- 5-21 110.50555914 19- 5-20 110.28601179 19- 5-21 107.39092168 20- 5-21 109.96936873 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.24406246 + + + Eigenvalues of metric + + 1 0.548E-03 0.183E-02 0.312E-02 0.446E-02 0.553E-02 0.620E-02 0.735E-02 0.902E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43477050. AND WROTE 27111651. INTEGRALS IN 81 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 2.69 SEC + SORT2 READ 27111651. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 1.99 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97454 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49235923 2137.571080 -0.27513 0.47618 -0.85861 0 start + 2 0.000D+00 0.528D-03 -648.49477515 2137.459602 -0.29109 0.49226 -0.85643 1 diag + 3 0.105D-02 0.958D-04 -648.49471553 2137.620456 -0.26552 0.48911 -0.81173 2 diag + 4 0.264D-03 0.183D-03 -648.49481946 2137.533979 -0.28905 0.49009 -0.85701 3 diag + 5 0.189D-03 0.312D-04 -648.49482243 2137.522646 -0.28341 0.48993 -0.84728 4 diag + 6 0.422D-04 0.119D-04 -648.49482287 2137.521924 -0.28553 0.49043 -0.84783 5 diag + 7 0.159D-04 0.448D-05 -648.49482293 2137.526104 -0.28450 0.49019 -0.84792 6 diag + 8 0.607D-05 0.171D-05 -648.49482294 2137.526012 -0.28479 0.49043 -0.84812 7 orth + 9 0.233D-05 0.665D-06 -648.49482294 2137.525986 -0.28481 0.49025 -0.84811 8 diag + 10 0.863D-06 0.152D-06 -648.49482294 2137.525650 -0.28478 0.49038 -0.84810 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.494822943483 + Nuclear energy 776.24406246 + One-electron energy -2423.83247858 + Two-electron energy 1068.76282492 + SCF exchange energy -82.22019147 Factor= 0.2000 + Density functional -69.66923175 B88=-82.67476910 DIRAC=-74.58165067 LYP= -3.26299472 VWN3= -8.07284328 + Virial quotient -1.00567093 + !RKS STATE 1.1 Dipole moment -0.28478177 0.49037674 -0.84810498 + Dipole moment /Debye -0.72379566 1.24633172 -2.15552665 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201716 -19.199297 -19.152074 -19.150125 -10.341146 -10.337396 -10.274806 -10.225602 -10.213945 -10.209657 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.208512 -10.205833 -10.199956 -1.122920 -1.114880 -1.038516 -1.029052 -0.882279 -0.791814 -0.785066 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751617 -0.682218 -0.647267 -0.612652 -0.590956 -0.532774 -0.508715 -0.499052 -0.485756 -0.473487 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471043 -0.460371 -0.453757 -0.450385 -0.418949 -0.408451 -0.403112 -0.394197 -0.383398 -0.370422 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363755 -0.323293 -0.310844 -0.287587 -0.284502 -0.273600 -0.263301 -0.064084 -0.018544 + + HOMO 47.1 -0.263301 = -7.1648eV + LUMO 48.1 -0.064084 = -1.7438eV + LUMO-HOMO 0.199216 = 5.4209eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.93 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS INT + CPU TIMES * 260.21 42.83 45.46 39.44 14.47 + REAL TIME * 285.66 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 260.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49482294 + C 2.0875146171 -0.1644221481 0.3711747404 + C 0.7382711357 2.0586579717 -0.6309358660 + C 2.7940631794 1.0051675220 0.0968902247 + C 2.1178034585 2.1186755334 -0.4170093321 + C -3.6573305899 1.0038929943 0.0306984962 + C 0.6990408852 -0.2503790665 0.1539573835 + C 0.0358990084 0.8904734130 -0.3359877253 + O 0.7008424288 -2.5237937798 0.9361110958 + O -1.8330327420 1.3918453324 1.6122362851 + O -1.2674494158 -1.6661430381 0.1869735123 + C 0.0768444510 -1.5582879569 0.4659140126 + C -2.2334537388 1.1258736986 0.4822269326 + O -1.3560093569 0.8985857722 -0.5914090563 + H -1.5606457390 -2.5736277771 0.4308911228 + H 2.5870000999 -1.0441751044 0.7600960928 + H 0.1891178884 2.9094094897 -1.0174419760 + H 3.8620445537 1.0462293042 0.2804465556 + H 2.6575050182 3.0309780030 -0.6479232203 + H -3.8288407802 0.0023087457 -0.3774602878 + H -4.3173041536 1.1841896008 0.8801988357 + H -3.8697002082 1.7232214900 -0.7671278262 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.001257438 -0.000255813 0.000201943 + 2 0.000003350 -0.000242376 -0.000410681 + 3 0.000307819 0.000811426 -0.000022268 + 4 0.000265128 -0.000008020 0.000627707 + 5 -0.000917932 0.000362405 0.000183641 + 6 0.001540515 0.001155059 -0.000259320 + 7 0.000933540 0.000378273 0.000983302 + 8 0.001612919 -0.001442383 0.001167164 + 9 0.001563459 0.000899323 0.001628182 + 10 0.001369788 0.001401471 -0.001272846 + 11 -0.003497906 0.000461374 -0.001436366 + 12 0.000084684 0.000595882 -0.001700659 + 13 -0.001128692 -0.002006911 -0.000177251 + 14 -0.000065217 -0.001582100 0.000464028 + 15 -0.000075390 -0.000386550 0.000105839 + 16 -0.000322265 0.000147125 -0.000217479 + 17 0.000120744 -0.000094232 0.000372763 + 18 -0.000041754 -0.000010996 -0.000333212 + 19 -0.000574771 -0.000316416 -0.000567833 + 20 0.000244237 0.000089279 0.000841587 + 21 -0.000164818 0.000044182 -0.000178241 + + Nuclear force contribution to virial = 0.024526218 + Reading points 1 to 3 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 2 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 3 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49387588 -648.49482294 0.00000000 + GX1 / ANGSTROM 2.08185814 2.08751462 2.09477392 -0.00237621 -0.00000000 + GY1 / ANGSTROM -0.16189526 -0.16442215 -0.16760414 -0.00048342 -0.00000000 + GZ1 / ANGSTROM 0.38669852 0.37117474 0.34900582 0.00038162 -0.00000000 + GX2 / ANGSTROM 0.72556593 0.73827114 0.75819200 0.00000633 -0.00000000 + GY2 / ANGSTROM 2.03794322 2.05865797 2.08350822 -0.00045803 0.00000000 + GZ2 / ANGSTROM -0.64853059 -0.63093587 -0.61102971 -0.00077608 0.00000000 + GX3 / ANGSTROM 2.77854288 2.79406318 2.81420027 0.00058169 0.01096534 + GY3 / ANGSTROM 1.01767146 1.00516752 0.98955780 0.00153337 0.02234622 + GZ3 / ANGSTROM 0.12011445 0.09689022 0.06262152 -0.00004208 0.03424267 + GX4 / ANGSTROM 2.09829364 2.11780346 2.14322853 0.00050102 0.04081868 + GY4 / ANGSTROM 2.11888898 2.11867553 2.12095820 -0.00001516 0.04616976 + GZ4 / ANGSTROM -0.40825634 -0.41700933 -0.42246349 0.00118619 0.05256668 + GX5 / ANGSTROM -3.65365187 -3.65733059 -3.65506487 -0.00173464 0.06791767 + GY5 / ANGSTROM 1.03171548 1.00389299 0.95737984 0.00068485 0.07383276 + GZ5 / ANGSTROM 0.04844216 0.03069850 0.00995467 0.00034703 0.09133968 + GX6 / ANGSTROM 0.69932274 0.69904089 0.69831620 0.00291115 0.10497263 + GY6 / ANGSTROM -0.26425176 -0.25037907 -0.23132821 0.00218275 0.17743622 + GZ6 / ANGSTROM 0.14993197 0.15395738 0.15971428 -0.00049004 0.19635497 + GX7 / ANGSTROM 0.02872692 0.03589901 0.04544296 0.00176414 0.20389154 + GY7 / ANGSTROM 0.86557377 0.89047341 0.92111365 0.00071483 0.22178551 + GZ7 / ANGSTROM -0.34886677 -0.33598773 -0.32132293 0.00185817 0.26847644 + GX8 / ANGSTROM 0.69472365 0.70084243 0.67185405 0.00304797 0.27227518 + GY8 / ANGSTROM -2.53742876 -2.52379378 -2.50625077 -0.00272571 0.30826318 + GZ8 / ANGSTROM 0.93113289 0.93611110 0.94166850 0.00220562 0.32092603 + GX9 / ANGSTROM -1.80405456 -1.83303274 -1.87227586 0.00295451 0.33580327 + GY9 / ANGSTROM 1.42260724 1.39184533 1.33393424 0.00169947 0.33889405 + GZ9 / ANGSTROM 1.58083119 1.61223629 1.64909354 0.00307682 0.36410216 + GX10 / ANGSTROM -1.24968070 -1.26744942 -1.30010354 0.00258852 0.41948598 + GY10 / ANGSTROM -1.69830829 -1.66614304 -1.59909824 0.00264840 0.44467379 + GZ10 / ANGSTROM 0.14989126 0.18697351 0.23735672 -0.00240533 0.50807272 + GX11 / ANGSTROM 0.07850313 0.07684445 0.05948112 -0.00661008 0.57669972 + GY11 / ANGSTROM -1.57864198 -1.55828796 -1.52464190 0.00087187 0.71057681 + GZ11 / ANGSTROM 0.45056946 0.46591401 0.48706655 -0.00271434 0.84116823 + GX12 / ANGSTROM -2.21481888 -2.23345374 -2.24812211 0.00016003 1.05981376 + GY12 / ANGSTROM 1.13315859 1.12587370 1.10495063 0.00112605 1.15647341 + GZ12 / ANGSTROM 0.46156396 0.48222693 0.50242337 -0.00321378 1.30990389 + GX13 / ANGSTROM -1.35835514 -1.35600936 -1.34774475 -0.00213292 1.63530007 + GY13 / ANGSTROM 0.86046454 0.89858577 0.94821839 -0.00379251 2.10213805 + GZ13 / ANGSTROM -0.61272517 -0.59140906 -0.57161555 -0.00033496 2.13155847 + GX14 / ANGSTROM -1.51575524 -1.56064574 -1.62386507 -0.00012324 2.18191736 + GY14 / ANGSTROM -2.61246140 -2.57362778 -2.49513589 -0.00298974 2.34316547 + GZ14 / ANGSTROM 0.40039393 0.43089112 0.48155618 0.00087689 3.08894315 + GX15 / ANGSTROM 2.59918048 2.58700010 2.58409800 -0.00014247 3.24336065 + GY15 / ANGSTROM -1.02958516 -1.04417510 -1.05692195 -0.00073047 3.69399145 + GZ15 / ANGSTROM 0.78390430 0.76009609 0.72647637 0.00020001 3.84557483 + GX16 / ANGSTROM 0.17981303 0.18911789 0.21214656 -0.00060899 4.15863599 + GY16 / ANGSTROM 2.87965348 2.90940949 2.94648115 0.00027803 4.47510097 + GZ16 / ANGSTROM -1.06028457 -1.01744198 -0.97399755 -0.00041097 4.78896140 + GX17 / ANGSTROM 3.84316321 3.86204455 3.88839586 0.00022817 4.97536259 + GY17 / ANGSTROM 1.07387069 1.04622930 1.01029923 -0.00017807 5.11000642 + GZ17 / ANGSTROM 0.32251301 0.28044656 0.21294072 0.00070442 5.59120898 + GX18 / ANGSTROM 2.63074480 2.65750502 2.69166761 -0.00007890 5.62957683 + GY18 / ANGSTROM 3.03826386 3.03097800 3.02886748 -0.00002078 6.29451617 + GZ18 / ANGSTROM -0.63052585 -0.64792322 -0.64924557 -0.00062968 6.53691570 + GX19 / ANGSTROM -3.85472132 -3.82884078 -3.78085376 -0.00108616 7.03683376 + GY19 / ANGSTROM 0.02773582 0.00230875 -0.04145486 -0.00059794 7.13018054 + GZ19 / ANGSTROM -0.33662193 -0.37746029 -0.42430067 -0.00107305 7.25569446 + GX20 / ANGSTROM -4.29030023 -4.31730415 -4.35165206 0.00046154 7.40342192 + GY20 / ANGSTROM 1.23709309 1.18418960 1.09968840 0.00016871 7.43476166 + GZ20 / ANGSTROM 0.91179310 0.88019884 0.83827688 0.00159037 8.44755967 + GX21 / ANGSTROM -3.87492064 -3.86970021 -3.85993506 -0.00031146 8.58228581 + GY21 / ANGSTROM 1.74661241 1.72322149 1.68615874 0.00008349 8.99202732 + GZ21 / ANGSTROM -0.74944896 -0.76712783 -0.78165964 -0.00033683 11.13465728 + Convergence: 0.00000000 (line search) 0.51340042 0.00743849 (total) + + Geometry written to block 4 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 4 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.958549019 -0.316725923 0.659525427 + 2 C 6.00 1.432775235 3.937259926 -1.154678808 + 3 C 6.00 5.318067784 1.869993224 0.118337514 + 4 C 6.00 4.050114961 4.008030135 -0.798340297 + 5 C 6.00 -6.907071592 1.809185705 0.018811596 + 6 C 6.00 1.319626370 -0.437146958 0.301816257 + 7 C 6.00 0.085874756 1.740652529 -0.607212334 + 8 O 8.00 1.269620156 -4.736127563 1.779495563 + 9 O 8.00 -3.538088618 2.520770382 3.116335151 + 10 O 8.00 -2.456839633 -3.021857738 0.448539201 + 11 C 6.00 0.112403019 -2.881155634 0.920422394 + 12 C 6.00 -4.248335095 2.088054074 0.949442568 + 13 O 8.00 -2.546868480 1.791873071 -1.080196851 + 14 H 1.00 -3.068660257 -4.715123493 0.910009290 + 15 H 1.00 4.883237517 -1.997293019 1.372841371 + 16 H 1.00 0.400898906 5.568042424 -1.840588625 + 17 H 1.00 7.348003261 1.909188850 0.402399651 + 18 H 1.00 5.086514621 5.723730021 -1.226896325 + 19 H 1.00 -7.144778143 -0.078338335 -0.801812073 + 20 H 1.00 -8.223430614 2.078109905 1.584113732 + 21 H 1.00 -7.294220158 3.186378230 -1.477122643 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631143527 1- 6 2.665777527 1-15 2.046502924 2- 4 2.642433121 2- 7 2.634187635 + ( 1.392341188) ( 1.410668711) ( 1.082962706) ( 1.398315384) ( 1.393952061) + + 2-16 2.048094868 3- 4 2.649378116 3-17 2.050089177 4-18 2.049734281 5-12 2.830675067 + ( 1.083805126) ( 1.401990517) ( 1.084860469) ( 1.084672666) ( 1.497928732) + + 5-19 2.071877075 5-20 2.062835930 5-21 2.069870168 6- 7 2.662946983 6-11 2.795217377 + ( 1.096390128) ( 1.091605760) ( 1.095328119) ( 1.409170852) ( 1.479165330) + + 7-13 2.675383120 8-11 2.349059188 9-12 2.321016357 10-11 2.616004326 10-14 1.858609168 + ( 1.415751772) ( 1.243068585) ( 1.228228958) ( 1.384329868) ( 0.983533612) + + 12-13 2.664985553 + ( 1.410249617) + + Bond angles + + 1- 3- 4 119.64121485 1- 3-17 119.93470644 1- 6- 7 117.87204454 1- 6-11 115.93420537 + + 2- 4- 3 119.93953049 2- 4-18 119.67289112 2- 7- 6 121.06533306 2- 7-13 116.77310252 + + 3- 1- 6 121.42890533 3- 1-15 121.37985696 3- 4-18 120.38709011 4- 2- 7 120.05071877 + + 4- 2-16 121.52531002 4- 3-17 120.42386835 5-12- 9 127.78654402 5-12-13 109.77554700 + + 6- 1-15 117.19123723 6- 7-13 122.13568261 6-11- 8 123.96045450 6-11-10 115.54854153 + + 7- 2-16 118.42224958 7- 6-11 126.19327737 7-13-12 119.71996292 8-11-10 120.48546302 + + 9-12-13 122.43696827 11-10-14 109.11778251 12- 5-19 109.13098316 12- 5-20 109.69756013 + + 12- 5-21 110.34893176 19- 5-20 110.24904722 19- 5-21 107.36382255 20- 5-21 110.01776070 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.47246282 + + + Eigenvalues of metric + + 1 0.552E-03 0.183E-02 0.312E-02 0.447E-02 0.554E-02 0.621E-02 0.740E-02 0.906E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43474644. AND WROTE 27129539. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.51 SEC + SORT2 READ 27129539. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 1.98 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97870 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49030884 2138.069705 -0.24822 0.47197 -0.87796 0 start + 2 0.000D+00 0.750D-03 -648.49527593 2137.961541 -0.27511 0.49797 -0.86981 1 diag + 3 0.142D-02 0.107D-03 -648.49524016 2138.110401 -0.24043 0.47661 -0.82562 2 diag + 4 0.317D-03 0.182D-03 -648.49534654 2138.026111 -0.26774 0.48877 -0.87371 3 diag + 5 0.200D-03 0.359D-04 -648.49535017 2138.014919 -0.26418 0.49175 -0.86177 4 diag + 6 0.499D-04 0.153D-04 -648.49535096 2138.016712 -0.26517 0.48950 -0.86240 5 diag + 7 0.222D-04 0.533D-05 -648.49535106 2138.021893 -0.26412 0.48960 -0.86275 6 diag + 8 0.760D-05 0.178D-05 -648.49535107 2138.021170 -0.26458 0.49000 -0.86307 7 orth + 9 0.271D-05 0.975D-06 -648.49535108 2138.021117 -0.26450 0.48970 -0.86299 8 diag + 10 0.116D-05 0.182D-06 -648.49535108 2138.020967 -0.26450 0.48979 -0.86298 9 diag + 11 0.350D-06 0.748D-07 -648.49535108 2138.021008 -0.26449 0.48972 -0.86295 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495351075672 + Nuclear energy 776.47246282 + One-electron energy -2424.31678810 + Two-electron energy 1069.01050410 + SCF exchange energy -82.20947134 Factor= 0.2000 + Density functional -69.66152990 B88=-82.66561967 DIRAC=-74.57228678 LYP= -3.26265961 VWN3= -8.07235006 + Virial quotient -1.00574502 + !RKS STATE 1.1 Dipole moment -0.26448500 0.48972170 -0.86295069 + Dipole moment /Debye -0.67220979 1.24466687 -2.19325822 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201095 -19.197866 -19.152436 -19.150981 -10.341757 -10.337687 -10.275345 -10.226024 -10.214487 -10.210142 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.208584 -10.206146 -10.199931 -1.120156 -1.111755 -1.037783 -1.028575 -0.882063 -0.791755 -0.785341 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751577 -0.682726 -0.646504 -0.612742 -0.590908 -0.532753 -0.508901 -0.498394 -0.485332 -0.472809 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.470517 -0.459802 -0.452686 -0.450309 -0.418733 -0.408556 -0.402630 -0.393689 -0.382636 -0.370053 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363726 -0.323673 -0.310873 -0.287975 -0.285014 -0.273552 -0.262464 -0.065139 -0.019060 + + HOMO 47.1 -0.262464 = -7.1420eV + LUMO 48.1 -0.065139 = -1.7725eV + LUMO-HOMO 0.197325 = 5.3695eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.99 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS INT + CPU TIMES * 363.66 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 396.21 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 363.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49535108 + C 2.0947739216 -0.1676041398 0.3490058248 + C 0.7581919999 2.0835082190 -0.6110297091 + C 2.8142002674 0.9895577953 0.0626215156 + C 2.1432285313 2.1209582002 -0.4224634899 + C -3.6550648676 0.9573798421 0.0099546680 + C 0.6983161996 -0.2313282070 0.1597142845 + C 0.0454429635 0.9211136473 -0.3213229284 + O 0.6718540509 -2.5062507652 0.9416684957 + O -1.8722758599 1.3339342354 1.6490935374 + O -1.3001035400 -1.5990982435 0.2373567223 + C 0.0594811158 -1.5246418973 0.4870665534 + C -2.2481221084 1.1049506269 0.5024233681 + O -1.3477447537 0.9482183906 -0.5716155546 + H -1.6238650704 -2.4951358901 0.4815561765 + H 2.5840980001 -1.0569219451 0.7264763653 + H 0.2121465642 2.9464811496 -0.9739975514 + H 3.8883958575 1.0102992271 0.2129407242 + H 2.6916676106 3.0288674774 -0.6492455728 + H -3.7808537564 -0.0414548613 -0.4243006748 + H -4.3516520609 1.0996883995 0.8382768832 + H -3.8599350649 1.6861587388 -0.7816596378 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001574971 0.000617468 0.000436437 + 2 -0.001319272 -0.000599081 -0.000277803 + 3 0.000272336 -0.000784208 0.000476064 + 4 0.000821795 0.000803971 0.000446711 + 5 -0.000116991 0.000587736 0.000362919 + 6 -0.000223689 -0.000788297 0.000137374 + 7 0.003692386 0.001171844 -0.001375332 + 8 0.003139178 -0.003658447 0.001924424 + 9 0.002099099 0.001142619 0.003809366 + 10 -0.002220152 0.000488561 -0.001328833 + 11 0.000173810 0.004241402 -0.001157098 + 12 -0.003240943 0.000706886 -0.001687505 + 13 -0.001361824 -0.002084718 -0.001149866 + 14 -0.001714172 -0.001060367 -0.000150166 + 15 -0.000715992 0.000054670 0.000007568 + 16 -0.000379793 0.000180197 0.000122634 + 17 0.000495944 -0.000169213 -0.000095823 + 18 -0.000092939 -0.000037642 -0.000064846 + 19 -0.000215419 -0.001111890 -0.000929498 + 20 -0.000731228 0.000030215 0.000903958 + 21 0.000062896 0.000268295 -0.000410686 + + Nuclear force contribution to virial = 0.071297284 + Reading points 1 to 4 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 3 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 4 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49482294 -648.49535108 0.00000000 + GX1 / ANGSTROM 2.08751462 2.09477392 2.09127566 0.00297626 -0.00000000 + GY1 / ANGSTROM -0.16442215 -0.16760414 -0.16970962 0.00116685 -0.00000000 + GZ1 / ANGSTROM 0.37117474 0.34900582 0.33828436 0.00082475 -0.00000000 + GX2 / ANGSTROM 0.73827114 0.75819200 0.76711394 -0.00249306 -0.00000000 + GY2 / ANGSTROM 2.05865797 2.08350822 2.09657928 -0.00113210 -0.00000000 + GZ2 / ANGSTROM -0.63093587 -0.61102971 -0.60201913 -0.00052497 -0.00000000 + GX3 / ANGSTROM 2.79406318 2.81420027 2.81774969 0.00051464 0.01138441 + GY3 / ANGSTROM 1.00516752 0.98955780 0.98196614 -0.00148194 0.02509844 + GZ3 / ANGSTROM 0.09689022 0.06262152 0.04928808 0.00089963 0.03408174 + GX4 / ANGSTROM 2.11780346 2.14322853 2.15328094 0.00155297 0.04288320 + GY4 / ANGSTROM 2.11867553 2.12095820 2.12088338 0.00151929 0.04797976 + GZ4 / ANGSTROM -0.41700933 -0.42246349 -0.42619746 0.00084416 0.05829784 + GX5 / ANGSTROM -3.65733059 -3.65506487 -3.65125954 -0.00022108 0.06872968 + GY5 / ANGSTROM 1.00389299 0.95737984 0.93839237 0.00111066 0.07590376 + GZ5 / ANGSTROM 0.03069850 0.00995467 -0.00109532 0.00068582 0.09250023 + GX6 / ANGSTROM 0.69904089 0.69831620 0.69238776 -0.00042271 0.11047419 + GY6 / ANGSTROM -0.25037907 -0.23132821 -0.22047072 -0.00148967 0.17714766 + GZ6 / ANGSTROM 0.15395738 0.15971428 0.16193233 0.00025960 0.19879808 + GX7 / ANGSTROM 0.03589901 0.04544296 0.04623444 0.00697760 0.21352210 + GY7 / ANGSTROM 0.89047341 0.92111365 0.93791130 0.00221446 0.25046194 + GZ7 / ANGSTROM -0.33598773 -0.32132293 -0.31501522 -0.00259900 0.26640210 + GX8 / ANGSTROM 0.70084243 0.67185405 0.65811912 0.00593219 0.27119115 + GY8 / ANGSTROM -2.52379378 -2.50625077 -2.49414189 -0.00691346 0.30694671 + GZ8 / ANGSTROM 0.93611110 0.94166850 0.94461520 0.00363663 0.31883267 + GX9 / ANGSTROM -1.83303274 -1.87227586 -1.88789934 0.00396672 0.33703227 + GY9 / ANGSTROM 1.39184533 1.33393424 1.29533505 0.00215924 0.34524298 + GZ9 / ANGSTROM 1.61223629 1.64909354 1.66084185 0.00719866 0.35981756 + GX10 / ANGSTROM -1.26744942 -1.30010354 -1.31279279 -0.00419548 0.42004117 + GY10 / ANGSTROM -1.66614304 -1.59909824 -1.57509865 0.00092325 0.45104929 + GZ10 / ANGSTROM 0.18697351 0.23735672 0.26298507 -0.00251113 0.51261165 + GX11 / ANGSTROM 0.07684445 0.05948112 0.04994130 0.00032845 0.57122362 + GY11 / ANGSTROM -1.55828796 -1.52464190 -1.50909186 0.00801509 0.71327547 + GZ11 / ANGSTROM 0.46591401 0.48706655 0.49738655 -0.00218660 0.84461112 + GX12 / ANGSTROM -2.23345374 -2.24812211 -2.25159183 -0.00612450 1.06190187 + GY12 / ANGSTROM 1.12587370 1.10495063 1.09348815 0.00133582 1.15235967 + GZ12 / ANGSTROM 0.48222693 0.50242337 0.50685745 -0.00318892 1.29754813 + GX13 / ANGSTROM -1.35600936 -1.34774475 -1.34386798 -0.00257347 1.63314161 + GY13 / ANGSTROM 0.89858577 0.94821839 0.98077878 -0.00393955 2.08952326 + GZ13 / ANGSTROM -0.59140906 -0.57161555 -0.56703153 -0.00217293 2.12504721 + GX14 / ANGSTROM -1.56064574 -1.62386507 -1.63681482 -0.00323931 2.17645069 + GY14 / ANGSTROM -2.57362778 -2.49513589 -2.46860183 -0.00200380 2.34045111 + GZ14 / ANGSTROM 0.43089112 0.48155618 0.51090862 -0.00028377 3.07116876 + GX15 / ANGSTROM 2.58700010 2.58409800 2.57846472 -0.00135303 3.22774111 + GY15 / ANGSTROM -1.04417510 -1.05692195 -1.06323982 0.00010331 3.69529207 + GZ15 / ANGSTROM 0.76009609 0.72647637 0.70851178 0.00001430 3.83358957 + GX16 / ANGSTROM 0.18911789 0.21214656 0.22621666 -0.00071771 4.12100405 + GY16 / ANGSTROM 2.90940949 2.94648115 2.96700287 0.00034052 4.47308069 + GZ16 / ANGSTROM -1.01744198 -0.97399755 -0.95407803 0.00023175 4.78438643 + GX17 / ANGSTROM 3.86204455 3.88839586 3.89320760 0.00093720 4.94532661 + GY17 / ANGSTROM 1.04622930 1.01029923 0.99349769 -0.00031977 5.09157067 + GZ17 / ANGSTROM 0.28044656 0.21294072 0.19034220 -0.00018108 5.57615848 + GX18 / ANGSTROM 2.65750502 2.69166761 2.70868731 -0.00017563 5.60948333 + GY18 / ANGSTROM 3.03097800 3.02886748 3.02422278 -0.00007113 6.28297636 + GZ18 / ANGSTROM -0.64792322 -0.64924557 -0.65444845 -0.00012254 6.51535346 + GX19 / ANGSTROM -3.82884078 -3.78085376 -3.76100367 -0.00040708 7.01065075 + GY19 / ANGSTROM 0.00230875 -0.04145486 -0.05693637 -0.00210117 7.10375908 + GZ19 / ANGSTROM -0.37746029 -0.42430067 -0.44511841 -0.00175650 7.23532154 + GX20 / ANGSTROM -4.31730415 -4.35165206 -4.35749617 -0.00138182 7.33717952 + GY20 / ANGSTROM 1.18418960 1.09968840 1.06221402 0.00005710 7.39291863 + GZ20 / ANGSTROM 0.88019884 0.83827688 0.82131736 0.00170823 8.41669252 + GX21 / ANGSTROM -3.86970021 -3.85993506 -3.85777301 0.00011886 8.58781951 + GY21 / ANGSTROM 1.72322149 1.68615874 1.67369895 0.00050700 8.90526583 + GZ21 / ANGSTROM -0.76712783 -0.78165964 -0.78574731 -0.00077608 11.06292572 + Convergence: 0.00000000 (line search) 0.22661096 0.01137592 (total) + + Geometry written to block 5 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 5 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951938264 -0.320704710 0.639264800 + 2 C 6.00 1.449635251 3.961960655 -1.137651274 + 3 C 6.00 5.324775216 1.855647080 0.093140976 + 4 C 6.00 4.069111265 4.007888748 -0.805396483 + 5 C 6.00 -6.899880560 1.773304583 -0.002069857 + 6 C 6.00 1.308423238 -0.416629285 0.306007757 + 7 C 6.00 0.087370434 1.772395498 -0.595292495 + 8 O 8.00 1.243664892 -4.713245108 1.785064036 + 9 O 8.00 -3.567612722 2.447828485 3.138536244 + 10 O 8.00 -2.480818833 -2.976505078 0.496969753 + 11 C 6.00 0.094375383 -2.851770317 0.939924357 + 12 C 6.00 -4.254891921 2.066393130 0.957821776 + 13 O 8.00 -2.539542431 1.853403288 -1.071534298 + 14 H 1.00 -3.093131735 -4.664981377 0.965477370 + 15 H 1.00 4.872592154 -2.009232072 1.338893231 + 16 H 1.00 0.427487543 5.606822847 -1.802946193 + 17 H 1.00 7.357096139 1.877438544 0.359694630 + 18 H 1.00 5.118677183 5.714952814 -1.236728331 + 19 H 1.00 -7.107266912 -0.107594154 -0.841151893 + 20 H 1.00 -8.234474375 2.007293596 1.552064882 + 21 H 1.00 -7.290134457 3.162832650 -1.484847228 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.630482777 1- 6 2.666164563 1-15 2.046511222 2- 4 2.640862969 2- 7 2.635168695 + ( 1.391991534) ( 1.410873522) ( 1.082967097) ( 1.397484495) ( 1.394471215) + + 2-16 2.047675486 3- 4 2.648812134 3-17 2.049842446 4-18 2.049805724 5-12 2.829002960 + ( 1.083583199) ( 1.401691012) ( 1.084729905) ( 1.084710472) ( 1.497043891) + + 5-19 2.069987397 5-20 2.061850211 5-21 2.069230554 6- 7 2.663670699 6-11 2.793863686 + ( 1.095390153) ( 1.091084140) ( 1.094989649) ( 1.409553826) ( 1.478448987) + + 7-13 2.670962321 8-11 2.345253899 9-12 2.318051168 10-11 2.615987919 10-14 1.856173130 + ( 1.413412386) ( 1.241054913) ( 1.226659848) ( 1.384321186) ( 0.982244516) + + 12-13 2.665722157 + ( 1.410639411) + + Bond angles + + 1- 3- 4 119.68808142 1- 3-17 119.94924350 1- 6- 7 117.85544332 1- 6-11 115.71197814 + + 2- 4- 3 119.91776617 2- 4-18 119.72873956 2- 7- 6 121.03120986 2- 7-13 116.52138087 + + 3- 1- 6 121.41803682 3- 1-15 121.25357361 3- 4-18 120.35283916 4- 2- 7 120.08770691 + + 4- 2-16 121.46911697 4- 3-17 120.36250955 5-12- 9 127.83963904 5-12-13 109.57532467 + + 6- 1-15 117.32837965 6- 7-13 122.41898451 6-11- 8 124.09919031 6-11-10 115.52499194 + + 7- 2-16 118.44191279 7- 6-11 126.43188983 7-13-12 119.97065612 8-11-10 120.36985610 + + 9-12-13 122.58402316 11-10-14 108.98800532 12- 5-19 108.98659984 12- 5-20 109.73479941 + + 12- 5-21 110.48122556 19- 5-20 110.10913061 19- 5-21 107.50629645 20- 5-21 109.98944602 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.16407291 + + + Eigenvalues of metric + + 1 0.552E-03 0.183E-02 0.310E-02 0.446E-02 0.554E-02 0.618E-02 0.739E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43475710. AND WROTE 27160329. INTEGRALS IN 81 RECORDS. CPU TIME: 1.22 SEC, REAL TIME: 2.56 SEC + SORT2 READ 27160329. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.99 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98042 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49414565 2139.341461 -0.24522 0.47684 -0.87176 0 start + 2 0.000D+00 0.392D-03 -648.49552321 2139.413904 -0.25285 0.49097 -0.86309 1 diag + 3 0.749D-03 0.468D-04 -648.49553617 2139.338998 -0.25127 0.47708 -0.86095 2 diag + 4 0.130D-03 0.343D-04 -648.49553953 2139.382596 -0.25313 0.48885 -0.86853 3 diag + 5 0.535D-04 0.168D-04 -648.49554031 2139.386144 -0.25102 0.48556 -0.86207 4 diag + 6 0.239D-04 0.906D-05 -648.49554058 2139.378819 -0.25242 0.48536 -0.86426 5 diag + 7 0.956D-05 0.192D-05 -648.49554059 2139.378711 -0.25208 0.48566 -0.86420 6 diag + 8 0.260D-05 0.618D-06 -648.49554059 2139.378267 -0.25218 0.48556 -0.86426 7 orth + 9 0.109D-05 0.378D-06 -648.49554059 2139.378575 -0.25214 0.48556 -0.86425 8 diag + 10 0.510D-06 0.107D-06 -648.49554059 2139.378590 -0.25218 0.48562 -0.86424 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495540589471 + Nuclear energy 777.16407291 + One-electron energy -2425.68225930 + Two-electron energy 1069.68929481 + SCF exchange energy -82.21659329 Factor= 0.2000 + Density functional -69.66664900 B88=-82.67141073 DIRAC=-74.57863614 LYP= -3.26311326 VWN3= -8.07274022 + Virial quotient -1.00570432 + !RKS STATE 1.1 Dipole moment -0.25217990 0.48562229 -0.86423805 + Dipole moment /Debye -0.64093538 1.23424790 -2.19653014 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201166 -19.197904 -19.152517 -19.151223 -10.341828 -10.337610 -10.275547 -10.226025 -10.214229 -10.210024 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.208257 -10.205831 -10.199263 -1.121118 -1.112343 -1.038765 -1.029591 -0.882051 -0.791837 -0.785615 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751436 -0.683090 -0.646462 -0.613064 -0.591157 -0.532558 -0.509403 -0.498497 -0.485510 -0.473060 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.470804 -0.459838 -0.453149 -0.450321 -0.418409 -0.408812 -0.403015 -0.393699 -0.382517 -0.370040 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363852 -0.324401 -0.311762 -0.288442 -0.285240 -0.273609 -0.261887 -0.065086 -0.019266 + + HOMO 47.1 -0.261887 = -7.1263eV + LUMO 48.1 -0.065086 = -1.7711eV + LUMO-HOMO 0.196802 = 5.3552eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.12 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS INT + CPU TIMES * 464.32 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 505.07 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 464.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49554059 + C 2.0912756606 -0.1697096234 0.3382843627 + C 0.7671139363 2.0965792815 -0.6020191261 + C 2.8177496873 0.9819661425 0.0492880818 + C 2.1532809422 2.1208833817 -0.4261974630 + C -3.6512595374 0.9383923700 -0.0010953212 + C 0.6923877571 -0.2204707221 0.1619323309 + C 0.0462344424 0.9379113031 -0.3150152210 + O 0.6581191166 -2.4941418918 0.9446152044 + O -1.8878993431 1.2953350456 1.6608418501 + O -1.3127927861 -1.5750986498 0.2629850671 + C 0.0499413020 -1.5090918569 0.4973865477 + C -2.2515918313 1.0934881495 0.5068574541 + O -1.3438679760 0.9807787794 -0.5670315293 + H -1.6368148188 -2.4686018253 0.5109086198 + H 2.5784647169 -1.0632398203 0.7085117832 + H 0.2262166650 2.9670028653 -0.9540780343 + H 3.8932076013 0.9934976886 0.1903422005 + H 2.7086873056 3.0242227799 -0.6544484463 + H -3.7610036681 -0.0569363743 -0.4451184110 + H -4.3574961671 1.0622140226 0.8213173622 + H -3.8577730053 1.6736989544 -0.7857473122 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001419030 0.000083976 0.000206792 + 2 -0.001110030 -0.000364683 0.000023375 + 3 -0.000204481 -0.000735832 0.000622767 + 4 0.000477862 0.000611655 0.000118059 + 5 0.000337040 0.000043848 -0.000007668 + 6 -0.000995694 -0.000670725 0.000266758 + 7 0.002793844 0.000431018 -0.001735264 + 8 0.001552031 -0.001748295 0.000900409 + 9 0.001122690 0.000756011 0.002337571 + 10 -0.002252925 -0.000491707 -0.000601851 + 11 0.001771098 0.002503051 0.000076495 + 12 -0.002073960 0.000699537 -0.000133692 + 13 -0.001056585 -0.000855750 -0.001492443 + 14 -0.000983202 -0.000186902 -0.000445296 + 15 -0.000440724 0.000123031 -0.000101816 + 16 -0.000081047 0.000308655 0.000434174 + 17 0.000396024 -0.000073550 -0.000079107 + 18 0.000011653 -0.000103354 -0.000132947 + 19 -0.000140550 -0.000592226 -0.000546867 + 20 -0.000468192 -0.000014226 0.000549938 + 21 -0.000073882 0.000276469 -0.000259389 + + Nuclear force contribution to virial = 0.045287866 + Reading points 1 to 5 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 4 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 5 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49535108 -648.49554059 0.00000000 + GX1 / ANGSTROM 2.09477392 2.09127566 2.08838619 0.00268158 -0.00000000 + GY1 / ANGSTROM -0.16760414 -0.16970962 -0.17015612 0.00015869 -0.00000000 + GZ1 / ANGSTROM 0.34900582 0.33828436 0.32981666 0.00039078 -0.00000000 + GX2 / ANGSTROM 0.75819200 0.76711394 0.77637689 -0.00209765 -0.00000000 + GY2 / ANGSTROM 2.08350822 2.09657928 2.10640869 -0.00068915 0.00000000 + GZ2 / ANGSTROM -0.61102971 -0.60201913 -0.59798088 0.00004417 0.00000000 + GX3 / ANGSTROM 2.81420027 2.81774969 2.82117280 -0.00038641 0.01167153 + GY3 / ANGSTROM 0.98955780 0.98196614 0.97701630 -0.00139052 0.02502801 + GZ3 / ANGSTROM 0.06262152 0.04928808 0.03836613 0.00117686 0.03479836 + GX4 / ANGSTROM 2.14322853 2.15328094 2.16201912 0.00090303 0.04332202 + GY4 / ANGSTROM 2.12095820 2.12088338 2.12205402 0.00115586 0.04807424 + GZ4 / ANGSTROM -0.42246349 -0.42619746 -0.42745129 0.00022310 0.05566317 + GX5 / ANGSTROM -3.65506487 -3.65125954 -3.64687006 0.00063691 0.06864099 + GY5 / ANGSTROM 0.95737984 0.93839237 0.92061207 0.00008286 0.07611281 + GZ5 / ANGSTROM 0.00995467 -0.00109532 -0.00960882 -0.00001449 0.09332665 + GX6 / ANGSTROM 0.69831620 0.69238776 0.68852464 -0.00188159 0.10951938 + GY6 / ANGSTROM -0.23132821 -0.22047072 -0.21024267 -0.00126749 0.17752767 + GZ6 / ANGSTROM 0.15971428 0.16193233 0.16419458 0.00050410 0.20250359 + GX7 / ANGSTROM 0.04544296 0.04623444 0.04760103 0.00527960 0.21499615 + GY7 / ANGSTROM 0.92111365 0.93791130 0.95219088 0.00081451 0.25405760 + GZ7 / ANGSTROM -0.32132293 -0.31501522 -0.30908622 -0.00327917 0.26681852 + GX8 / ANGSTROM 0.67185405 0.65811912 0.63777219 0.00293291 0.27165098 + GY8 / ANGSTROM -2.50625077 -2.49414189 -2.48420385 -0.00330380 0.30790173 + GZ8 / ANGSTROM 0.94166850 0.94461520 0.94310599 0.00170153 0.32035048 + GX9 / ANGSTROM -1.87227586 -1.88789934 -1.89963223 0.00212158 0.33841639 + GY9 / ANGSTROM 1.33393424 1.29533505 1.24853754 0.00142865 0.35061859 + GZ9 / ANGSTROM 1.64909354 1.66084185 1.66957297 0.00441737 0.36220119 + GX10 / ANGSTROM -1.30010354 -1.31279279 -1.32544832 -0.00425741 0.42148369 + GY10 / ANGSTROM -1.59909824 -1.57509865 -1.54592262 -0.00092919 0.45887525 + GZ10 / ANGSTROM 0.23735672 0.26298507 0.28381565 -0.00113733 0.51449435 + GX11 / ANGSTROM 0.05948112 0.04994130 0.03769847 0.00334689 0.57253166 + GY11 / ANGSTROM -1.52464190 -1.50909186 -1.49328970 0.00473008 0.72046912 + GZ11 / ANGSTROM 0.48706655 0.49738655 0.50417388 0.00014456 0.84778269 + GX12 / ANGSTROM -2.24812211 -2.25159183 -2.25265519 -0.00391922 1.06735208 + GY12 / ANGSTROM 1.10495063 1.09348815 1.07678929 0.00132193 1.15595320 + GZ12 / ANGSTROM 0.50242337 0.50685745 0.50930011 -0.00025264 1.30137672 + GX13 / ANGSTROM -1.34774475 -1.34386798 -1.33840628 -0.00199666 1.63856113 + GY13 / ANGSTROM 0.94821839 0.98077878 1.00760336 -0.00161713 2.10053719 + GZ13 / ANGSTROM -0.57161555 -0.56703153 -0.56152197 -0.00282031 2.12984353 + GX14 / ANGSTROM -1.62386507 -1.63681482 -1.64984998 -0.00185798 2.18019504 + GY14 / ANGSTROM -2.49513589 -2.46860183 -2.43571716 -0.00035319 2.34814983 + GZ14 / ANGSTROM 0.48155618 0.51090862 0.54060248 -0.00084149 3.07605318 + GX15 / ANGSTROM 2.58409800 2.57846472 2.57459733 -0.00083285 3.23062515 + GY15 / ANGSTROM -1.05692195 -1.06323982 -1.06696476 0.00023250 3.70566792 + GZ15 / ANGSTROM 0.72647637 0.70851178 0.69435582 -0.00019240 3.85563208 + GX16 / ANGSTROM 0.21214656 0.22621666 0.23993685 -0.00015316 4.13070050 + GY16 / ANGSTROM 2.94648115 2.96700287 2.97934416 0.00058327 4.48015222 + GZ16 / ANGSTROM -0.97399755 -0.95407803 -0.94936804 0.00082047 4.79669918 + GX17 / ANGSTROM 3.88839586 3.89320760 3.89710996 0.00074838 4.96380897 + GY17 / ANGSTROM 1.01029923 0.99349769 0.98011787 -0.00013899 5.10161178 + GZ17 / ANGSTROM 0.21294072 0.19034220 0.17103558 -0.00014949 5.58124158 + GX18 / ANGSTROM 2.69166761 2.70868731 2.72198403 0.00002202 5.61299305 + GY18 / ANGSTROM 3.02886748 3.02422278 3.02375666 -0.00019531 6.29723867 + GZ18 / ANGSTROM -0.64924557 -0.65444845 -0.65146317 -0.00025123 6.52609743 + GX19 / ANGSTROM -3.78085376 -3.76100367 -3.74597077 -0.00026560 7.01970976 + GY19 / ANGSTROM -0.04145486 -0.05693637 -0.07096349 -0.00111915 7.10997118 + GZ19 / ANGSTROM -0.42430067 -0.44511841 -0.46020920 -0.00103343 7.24525065 + GX20 / ANGSTROM -4.35165206 -4.35749617 -4.35832658 -0.00088475 7.37299599 + GY20 / ANGSTROM 1.09968840 1.06221402 1.03003074 -0.00002688 7.41504894 + GZ20 / ANGSTROM 0.83827688 0.82131736 0.80860033 0.00103923 8.44979731 + GX21 / ANGSTROM -3.85993506 -3.85777301 -3.85384010 -0.00013962 8.62153746 + GY21 / ANGSTROM 1.68615874 1.67369895 1.66167879 0.00052245 8.95920393 + GZ21 / ANGSTROM -0.78165964 -0.78574731 -0.78773059 -0.00049017 11.11824882 + Convergence: 0.00000000 (line search) 0.21256966 0.00764455 (total) + + Geometry written to block 6 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 6 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.946477958 -0.321548473 0.623263153 + 2 C 6.00 1.467139691 3.980535553 -1.130020103 + 3 C 6.00 5.331243970 1.846293235 0.072501484 + 4 C 6.00 4.085624025 4.010100939 -0.807765882 + 5 C 6.00 -6.891585643 1.739704693 -0.018158034 + 6 C 6.00 1.301122996 -0.397301072 0.310282796 + 7 C 6.00 0.089952909 1.799379987 -0.584088312 + 8 O 8.00 1.205214782 -4.694464933 1.782212033 + 9 O 8.00 -3.589784671 2.359394020 3.155035670 + 10 O 8.00 -2.504734322 -2.921370372 0.536333857 + 11 C 6.00 0.071239782 -2.821908576 0.952750565 + 12 C 6.00 -4.256901372 2.034836860 0.962437733 + 13 O 8.00 -2.529221318 1.904094399 -1.061122749 + 14 H 1.00 -3.117764612 -4.602838369 1.021590631 + 15 H 1.00 4.865283847 -2.016271184 1.312142333 + 16 H 1.00 0.453414933 5.630144518 -1.794045599 + 17 H 1.00 7.364470538 1.852154348 0.323210407 + 18 H 1.00 5.143804343 5.714071984 -1.231086971 + 19 H 1.00 -7.078858852 -0.134101558 -0.869669346 + 20 H 1.00 -8.236043621 1.946475996 1.528033175 + 21 H 1.00 -7.282702346 3.140117823 -1.488595082 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.630675388 1- 6 2.664882367 1-15 2.047155063 2- 4 2.638405219 2- 7 2.636688179 + ( 1.392093460) ( 1.410195013) ( 1.083307803) ( 1.396183910) ( 1.395275292) + + 2-16 2.046894596 3- 4 2.647357828 3-17 2.048633591 4-18 2.049991134 5-12 2.826699889 + ( 1.083169969) ( 1.400921426) ( 1.084090206) ( 1.084808587) ( 1.495825158) + + 5-19 2.066710583 5-20 2.059375847 5-21 2.067925124 6- 7 2.663126045 6-11 2.793581770 + ( 1.093656138) ( 1.089774763) ( 1.094298846) ( 1.409265608) ( 1.478299804) + + 7-13 2.664319912 8-11 2.341019636 9-12 2.314706840 10-11 2.611309654 10-14 1.854350263 + ( 1.409897375) ( 1.238814237) ( 1.224890105) ( 1.381845555) ( 0.981279897) + + 12-13 2.663976161 + ( 1.409715470) + + Bond angles + + 1- 3- 4 119.70166488 1- 3-17 119.94505710 1- 6- 7 117.86923476 1- 6-11 115.76547956 + + 2- 4- 3 119.89521083 2- 4-18 119.76098566 2- 7- 6 120.95289067 2- 7-13 116.35185804 + + 3- 1- 6 121.42425425 3- 1-15 121.09041882 3- 4-18 120.34291893 4- 2- 7 120.15584303 + + 4- 2-16 121.47341415 4- 3-17 120.35321157 5-12- 9 127.72514110 5-12-13 109.62400907 + + 6- 1-15 117.48529134 6- 7-13 122.65878195 6-11- 8 124.22680414 6-11-10 115.51070715 + + 7- 2-16 118.37011464 7- 6-11 126.36423513 7-13-12 120.22989920 8-11-10 120.25661480 + + 9-12-13 122.64951999 11-10-14 108.59789999 12- 5-19 108.78702886 12- 5-20 109.72820142 + + 12- 5-21 110.62523740 19- 5-20 109.95107314 19- 5-21 107.69136098 20- 5-21 110.02337711 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.37248821 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.308E-02 0.445E-02 0.554E-02 0.612E-02 0.737E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43476978. AND WROTE 27225608. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.66 SEC + SORT2 READ 27225608. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.02 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98534 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49425910 2141.712832 -0.23372 0.48142 -0.87010 0 start + 2 0.000D+00 0.388D-03 -648.49558753 2141.811656 -0.24441 0.48812 -0.85468 1 diag + 3 0.746D-03 0.537D-04 -648.49558787 2141.693332 -0.24925 0.48473 -0.87418 2 diag + 4 0.153D-03 0.753D-04 -648.49560477 2141.758074 -0.23996 0.48374 -0.85708 3 diag + 5 0.882D-04 0.235D-04 -648.49560628 2141.765195 -0.24583 0.48788 -0.86259 4 diag + 6 0.311D-04 0.896D-05 -648.49560657 2141.763770 -0.24339 0.48562 -0.86071 5 diag + 7 0.123D-04 0.250D-05 -648.49560660 2141.760358 -0.24415 0.48610 -0.86113 6 diag + 8 0.382D-05 0.568D-06 -648.49560660 2141.760777 -0.24390 0.48601 -0.86114 7 orth + 9 0.110D-05 0.358D-06 -648.49560660 2141.760725 -0.24397 0.48605 -0.86112 8 diag + 10 0.416D-06 0.103D-06 -648.49560660 2141.760883 -0.24397 0.48602 -0.86114 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495606602056 + Nuclear energy 778.37248821 + One-electron energy -2428.07289952 + Two-electron energy 1070.88044157 + SCF exchange energy -82.22907590 Factor= 0.2000 + Density functional -69.67563685 B88=-82.68156318 DIRAC=-74.58981319 LYP= -3.26392062 VWN3= -8.07342423 + Virial quotient -1.00563239 + !RKS STATE 1.1 Dipole moment -0.24396744 0.48602221 -0.86113839 + Dipole moment /Debye -0.62006276 1.23526434 -2.18865212 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201566 -19.198042 -19.152099 -19.151271 -10.341684 -10.337375 -10.275582 -10.225753 -10.213823 -10.209903 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207814 -10.205421 -10.198401 -1.123143 -1.113511 -1.039841 -1.030802 -0.882125 -0.792056 -0.785858 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751424 -0.683564 -0.646825 -0.613409 -0.591413 -0.532445 -0.510004 -0.498719 -0.486178 -0.473448 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471153 -0.460073 -0.453810 -0.450354 -0.418329 -0.409100 -0.403692 -0.393762 -0.382655 -0.369829 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.364046 -0.325240 -0.312627 -0.288794 -0.285121 -0.273672 -0.261156 -0.064690 -0.019374 + + HOMO 47.1 -0.261156 = -7.1064eV + LUMO 48.1 -0.064690 = -1.7603eV + LUMO-HOMO 0.196466 = 5.3461eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.41 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS INT + CPU TIMES * 565.68 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 614.13 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 565.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49560660 + C 2.0883861909 -0.1701561237 0.3298166558 + C 0.7763768871 2.1064086941 -0.5979808842 + C 2.8211728047 0.9770163010 0.0383661330 + C 2.1620191184 2.1220540229 -0.4274512949 + C -3.6468700564 0.9206120741 -0.0096088178 + C 0.6885246357 -0.2102426724 0.1641945839 + C 0.0476010295 0.9521908794 -0.3090862227 + O 0.6377721946 -2.4842038510 0.9431059893 + O -1.8996322332 1.2485375424 1.6695729700 + O -1.3254483181 -1.5459226201 0.2838156536 + C 0.0376984689 -1.4932897045 0.5041738847 + C -2.2526551870 1.0767892901 0.5093001133 + O -1.3384062780 1.0076033596 -0.5615219749 + H -1.6498499754 -2.4357171618 0.5406024791 + H 2.5745973270 -1.0669647578 0.6943558175 + H 0.2399368486 2.9793441625 -0.9493680427 + H 3.8971099648 0.9801178685 0.1710355812 + H 2.7219840257 3.0237566643 -0.6514631672 + H -3.7459707701 -0.0709634880 -0.4602091970 + H -4.3583265765 1.0300307352 0.8086003308 + H -3.8538401013 1.6616787855 -0.7877305907 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000525462 0.000036955 0.000001580 + 2 -0.000281569 0.000003247 0.000004120 + 3 -0.000182668 -0.000187721 0.000235017 + 4 -0.000069583 0.000175590 0.000242138 + 5 0.000107837 -0.000263157 -0.000021371 + 6 -0.000774070 -0.000195682 0.000209247 + 7 0.000912246 -0.000468430 -0.001540748 + 8 -0.000514671 0.000650067 -0.000378605 + 9 0.000093679 0.000268195 0.000059408 + 10 -0.000853828 -0.000556836 -0.000111885 + 11 0.001326883 -0.000296784 0.001088617 + 12 -0.001239117 0.000457069 0.000836282 + 13 0.000501088 -0.000293096 -0.000806447 + 14 0.000143622 0.000552029 -0.000406900 + 15 -0.000072460 0.000094685 -0.000045413 + 16 -0.000069788 -0.000025012 0.000369774 + 17 -0.000072895 -0.000074032 -0.000230215 + 18 0.000049693 0.000016762 0.000117034 + 19 0.000400106 0.000283106 0.000432903 + 20 0.000112899 -0.000333217 -0.000123769 + 21 -0.000042867 0.000156261 0.000069232 + + Nuclear force contribution to virial = -0.003194204 + Reading points 1 to 6 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 6 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49554059 -648.49560660 0.00000000 + GX1 / ANGSTROM 2.09127566 2.08838619 2.08757174 0.00099298 -0.00000000 + GY1 / ANGSTROM -0.16970962 -0.17015612 -0.16944977 0.00006983 -0.00000000 + GZ1 / ANGSTROM 0.33828436 0.32981666 0.32558708 0.00000299 -0.00000000 + GX2 / ANGSTROM 0.76711394 0.77637689 0.78238274 -0.00053209 0.00000000 + GY2 / ANGSTROM 2.09657928 2.10640869 2.11223591 0.00000614 0.00000000 + GZ2 / ANGSTROM -0.60201913 -0.59798088 -0.59576272 0.00000779 0.00000000 + GX3 / ANGSTROM 2.81774969 2.82117280 2.82455898 -0.00034519 0.01213933 + GY3 / ANGSTROM 0.98196614 0.97701630 0.97516399 -0.00035474 0.02518339 + GZ3 / ANGSTROM 0.04928808 0.03836613 0.03369346 0.00044412 0.03491136 + GX4 / ANGSTROM 2.15328094 2.16201912 2.16847080 -0.00013149 0.04381393 + GY4 / ANGSTROM 2.12088338 2.12205402 2.12178282 0.00033182 0.04840617 + GZ4 / ANGSTROM -0.42619746 -0.42745129 -0.43174088 0.00045757 0.05600216 + GX5 / ANGSTROM -3.65125954 -3.64687006 -3.64733662 0.00020378 0.06901841 + GY5 / ANGSTROM 0.93839237 0.92061207 0.91280652 -0.00049729 0.07645023 + GZ5 / ANGSTROM -0.00109532 -0.00960882 -0.01555600 -0.00004038 0.09398123 + GX6 / ANGSTROM 0.69238776 0.68852464 0.68702452 -0.00146278 0.10932749 + GY6 / ANGSTROM -0.22047072 -0.21024267 -0.20356287 -0.00036979 0.17844644 + GZ6 / ANGSTROM 0.16193233 0.16419458 0.16611751 0.00039542 0.20425929 + GX7 / ANGSTROM 0.04623444 0.04760103 0.04784042 0.00172390 0.21634661 + GY7 / ANGSTROM 0.93791130 0.95219088 0.96162287 -0.00088520 0.25593659 + GZ7 / ANGSTROM -0.31501522 -0.30908622 -0.30362353 -0.00291159 0.26762681 + GX8 / ANGSTROM 0.65811912 0.63777219 0.63265830 -0.00097259 0.27221019 + GY8 / ANGSTROM -2.49414189 -2.48420385 -2.47960268 0.00122845 0.30867182 + GZ8 / ANGSTROM 0.94461520 0.94310599 0.93849807 -0.00071546 0.32195644 + GX9 / ANGSTROM -1.88789934 -1.89963223 -1.90976437 0.00017703 0.34090535 + GY9 / ANGSTROM 1.29533505 1.24853754 1.20984010 0.00050682 0.35427861 + GZ9 / ANGSTROM 1.66084185 1.66957297 1.67865201 0.00011226 0.36609674 + GX10 / ANGSTROM -1.31279279 -1.32544832 -1.33065349 -0.00161350 0.42398190 + GY10 / ANGSTROM -1.57509865 -1.54592262 -1.53240077 -0.00105227 0.46222448 + GZ10 / ANGSTROM 0.26298507 0.28381565 0.29848975 -0.00021143 0.51781714 + GX11 / ANGSTROM 0.04994130 0.03769847 0.03337869 0.00250745 0.57502580 + GY11 / ANGSTROM -1.50909186 -1.49328970 -1.48509141 -0.00056084 0.72318930 + GZ11 / ANGSTROM 0.49738655 0.50417388 0.50727415 0.00205719 0.85152319 + GX12 / ANGSTROM -2.25159183 -2.25265519 -2.25563491 -0.00234159 1.07210920 + GY12 / ANGSTROM 1.09348815 1.07678929 1.06364096 0.00086374 1.16151814 + GZ12 / ANGSTROM 0.50685745 0.50930011 0.51276574 0.00158034 1.30971232 + GX13 / ANGSTROM -1.34386798 -1.33840628 -1.33647593 0.00094692 1.64896096 + GY13 / ANGSTROM 0.98077878 1.00760336 1.02496497 -0.00055387 2.11027460 + GZ13 / ANGSTROM -0.56703153 -0.56152197 -0.55504901 -0.00152396 2.13751646 + GX14 / ANGSTROM -1.63681482 -1.64984998 -1.65485295 0.00027141 2.18515845 + GY14 / ANGSTROM -2.46860183 -2.43571716 -2.42042304 0.00104318 2.36252050 + GZ14 / ANGSTROM 0.51090862 0.54060248 0.56261442 -0.00076893 3.08620002 + GX15 / ANGSTROM 2.57846472 2.57459733 2.57284498 -0.00013693 3.23619718 + GY15 / ANGSTROM -1.06323982 -1.06696476 -1.06876898 0.00017893 3.71738347 + GZ15 / ANGSTROM 0.70851178 0.69435582 0.68615353 -0.00008582 3.88096323 + GX16 / ANGSTROM 0.22621666 0.23993685 0.24950560 -0.00013188 4.15285972 + GY16 / ANGSTROM 2.96700287 2.97934416 2.98752322 -0.00004727 4.49547300 + GZ16 / ANGSTROM -0.95407803 -0.94936804 -0.94676309 0.00069877 4.81248631 + GX17 / ANGSTROM 3.89320760 3.89710996 3.90050889 -0.00013775 4.99116074 + GY17 / ANGSTROM 0.99349769 0.98011787 0.97512339 -0.00013990 5.12309561 + GZ17 / ANGSTROM 0.19034220 0.17103558 0.16645378 -0.00043504 5.59500658 + GX18 / ANGSTROM 2.70868731 2.72198403 2.73122981 0.00009391 5.62121210 + GY18 / ANGSTROM 3.02422278 3.02375666 3.02067710 0.00003168 6.32271377 + GZ18 / ANGSTROM -0.65444845 -0.65146317 -0.66026520 0.00022116 6.55140691 + GX19 / ANGSTROM -3.76100367 -3.74597077 -3.74840023 0.00075609 7.05894642 + GY19 / ANGSTROM -0.05693637 -0.07096349 -0.07429227 0.00053499 7.12445055 + GZ19 / ANGSTROM -0.44511841 -0.46020920 -0.47613388 0.00081807 7.26059798 + GX20 / ANGSTROM -4.35749617 -4.35832658 -4.36300093 0.00021335 7.40712945 + GY20 / ANGSTROM 1.06221402 1.03003074 1.01697816 -0.00062969 7.49252927 + GZ20 / ANGSTROM 0.82131736 0.80860033 0.79973766 -0.00023389 8.49434802 + GX21 / ANGSTROM -3.85777301 -3.85384010 -3.84967604 -0.00008101 8.66050429 + GY21 / ANGSTROM 1.67369895 1.66167879 1.65991177 0.00029529 9.02736456 + GZ21 / ANGSTROM -0.78574731 -0.78773059 -0.78862284 0.00013083 11.18923716 + Convergence: 0.00000000 (line search) 0.13421477 0.00381077 (total) + + Geometry written to block 7 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 7 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.944938873 -0.320213661 0.615270420 + 2 C 6.00 1.478489106 3.991547404 -1.125828381 + 3 C 6.00 5.337642915 1.842792878 0.063671410 + 4 C 6.00 4.097815936 4.009588444 -0.815872030 + 5 C 6.00 -6.892467325 1.724954337 -0.029396580 + 6 C 6.00 1.298288194 -0.384678069 0.313916595 + 7 C 6.00 0.090405285 1.817203858 -0.573765325 + 8 O 8.00 1.195550918 -4.685769979 1.773504318 + 9 O 8.00 -3.608931626 2.286266457 3.172192578 + 10 O 8.00 -2.514570679 -2.895817782 0.564063879 + 11 C 6.00 0.063076591 -2.806416048 0.958609221 + 12 C 6.00 -4.262532235 2.009990119 0.968986823 + 13 O 8.00 -2.525573481 1.936903089 -1.048890614 + 14 H 1.00 -3.127218868 -4.573936660 1.063187176 + 15 H 1.00 4.861972383 -2.019680679 1.296642247 + 16 H 1.00 0.471497259 5.645600699 -1.789122958 + 17 H 1.00 7.370893578 1.842716160 0.314552055 + 18 H 1.00 5.161276338 5.708252444 -1.247720410 + 19 H 1.00 -7.083449868 -0.140392036 -0.899762637 + 20 H 1.00 -8.244876867 1.921810199 1.511285153 + 21 H 1.00 -7.274833413 3.136778641 -1.490281180 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631061252 1- 6 2.664531779 1-15 2.047780791 2- 4 2.637664016 2- 7 2.638052344 + ( 1.392297650) ( 1.410009490) ( 1.083638924) ( 1.395791682) ( 1.395997176) + + 2-16 2.046920756 3- 4 2.646841632 3-17 2.048670144 4-18 2.050097664 5-12 2.827467665 + ( 1.083183813) ( 1.400648267) ( 1.084109549) ( 1.084864960) ( 1.496231447) + + 5-19 2.067251436 5-20 2.059481489 5-21 2.067277317 6- 7 2.663689985 6-11 2.793956178 + ( 1.093942345) ( 1.089830666) ( 1.093956041) ( 1.409564032) ( 1.478497932) + + 7-13 2.661468927 8-11 2.340624557 9-12 2.314657203 10-11 2.609199905 10-14 1.854870572 + ( 1.408388699) ( 1.238605171) ( 1.224863838) ( 1.380729124) ( 0.981555232) + + 12-13 2.663493342 + ( 1.409459973) + + Bond angles + + 1- 3- 4 119.65133518 1- 3-17 119.97639535 1- 6- 7 117.91170965 1- 6-11 115.72218375 + + 2- 4- 3 119.90813475 2- 4-18 119.73860924 2- 7- 6 120.82810174 2- 7-13 116.27985550 + + 3- 1- 6 121.46369007 3- 1-15 120.99634001 3- 4-18 120.35223456 4- 2- 7 120.23616845 + + 4- 2-16 121.40515730 4- 3-17 120.37225457 5-12- 9 127.64589970 5-12-13 109.65149218 + + 6- 1-15 117.53992272 6- 7-13 122.84589897 6-11- 8 124.22132019 6-11-10 115.56676582 + + 7- 2-16 118.35846381 7- 6-11 126.36471750 7-13-12 120.46258539 8-11-10 120.20643665 + + 9-12-13 122.70102180 11-10-14 108.45784294 12- 5-19 108.99945186 12- 5-20 109.69479586 + + 12- 5-21 110.65372829 19- 5-20 109.91031174 19- 5-21 107.55512590 20- 5-21 109.99369016 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.71052502 + + + Eigenvalues of metric + + 1 0.552E-03 0.181E-02 0.308E-02 0.446E-02 0.554E-02 0.611E-02 0.737E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 32.0%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43476916. AND WROTE 27233528. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.59 SEC + SORT2 READ 27233528. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.40 SEC, REAL TIME: 2.20 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99718 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49500939 2142.431944 -0.23801 0.49201 -0.86762 0 start + 2 0.000D+00 0.288D-03 -648.49574359 2142.431868 -0.24336 0.49259 -0.85454 1 diag + 3 0.544D-03 0.387D-04 -648.49574400 2142.407775 -0.24579 0.49645 -0.87263 2 diag + 4 0.109D-03 0.551D-04 -648.49575287 2142.434115 -0.23988 0.49213 -0.85756 3 diag + 5 0.611D-04 0.148D-04 -648.49575343 2142.425870 -0.24444 0.49412 -0.86105 4 diag + 6 0.210D-04 0.715D-05 -648.49575362 2142.426882 -0.24252 0.49347 -0.86020 5 diag + 7 0.798D-05 0.134D-05 -648.49575363 2142.426950 -0.24276 0.49349 -0.86031 6 diag + 8 0.215D-05 0.462D-06 -648.49575363 2142.427409 -0.24263 0.49346 -0.86036 7 orth + 9 0.904D-06 0.370D-06 -648.49575363 2142.426735 -0.24279 0.49357 -0.86027 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495753627441 + Nuclear energy 778.71052502 + One-electron energy -2428.74309766 + Two-electron energy 1071.21336765 + SCF exchange energy -82.23019698 Factor= 0.2000 + Density functional -69.67654864 B88=-82.68249278 DIRAC=-74.59100924 LYP= -3.26407592 VWN3= -8.07353477 + Virial quotient -1.00562814 + !RKS STATE 1.1 Dipole moment -0.24279267 0.49356573 -0.86026812 + Dipole moment /Debye -0.61707701 1.25443678 -2.18644025 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201881 -19.198415 -19.152016 -19.151059 -10.341625 -10.337505 -10.275833 -10.225758 -10.213658 -10.209849 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207691 -10.205293 -10.198388 -1.123741 -1.113754 -1.040122 -1.030937 -0.882059 -0.792039 -0.785855 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751313 -0.683716 -0.647020 -0.613527 -0.591563 -0.532307 -0.510253 -0.498938 -0.486383 -0.473510 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471239 -0.459958 -0.453894 -0.450215 -0.418293 -0.409153 -0.403842 -0.393695 -0.383030 -0.369433 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363943 -0.325593 -0.313210 -0.288840 -0.285006 -0.273600 -0.260746 -0.064558 -0.019654 + + HOMO 47.1 -0.260746 = -7.0953eV + LUMO 48.1 -0.064558 = -1.7567eV + LUMO-HOMO 0.196189 = 5.3386eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.48 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS INT + CPU TIMES * 665.01 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 821.43 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 664.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49575363 + C 2.0875717424 -0.1694497717 0.3255870838 + C 0.7823827388 2.1122359147 -0.5957627203 + C 2.8245589806 0.9751639922 0.0336934588 + C 2.1684708002 2.1217828221 -0.4317408836 + C -3.6473366222 0.9128065219 -0.0155560001 + C 0.6870245230 -0.2035628670 0.1661175076 + C 0.0478404161 0.9616228659 -0.3036235332 + O 0.6326582981 -2.4796026796 0.9384980651 + O -1.9097643654 1.2098401028 1.6786520146 + O -1.3306534935 -1.5324007718 0.2984897493 + C 0.0333786946 -1.4850914115 0.5072741523 + C -2.2556349114 1.0636409615 0.5127657428 + O -1.3364759258 1.0249649707 -0.5550490078 + H -1.6548529523 -2.4204230361 0.5626144223 + H 2.5728449760 -1.0687689848 0.6861535251 + H 0.2495056038 2.9875232213 -0.9467630935 + H 3.9005088914 0.9751233944 0.1664537784 + H 2.7312298075 3.0206770965 -0.6602652044 + H -3.7484002315 -0.0742922657 -0.4761338811 + H -4.3630009291 1.0169781575 0.7997376593 + H -3.8496760412 1.6599117667 -0.7886228353 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000036108 -0.000048202 -0.000277187 + 2 0.000305755 0.000152522 0.000191852 + 3 -0.000026846 0.000119294 0.000239305 + 4 -0.000200926 -0.000079349 0.000038893 + 5 0.000231955 -0.000443477 0.000083764 + 6 -0.000411608 0.000091230 0.000299044 + 7 -0.000389348 -0.000841087 -0.001536056 + 8 -0.000793284 0.001014824 -0.000601374 + 9 -0.000030008 0.000110299 0.000283241 + 10 -0.000234218 -0.000139696 0.000028164 + 11 0.000613462 -0.000767501 0.001138429 + 12 -0.000440466 0.000387631 0.000658070 + 13 0.001172733 0.000082802 -0.000744414 + 14 0.000355360 0.000296105 -0.000189781 + 15 0.000188365 -0.000060736 -0.000066622 + 16 -0.000012349 -0.000002685 0.000380835 + 17 -0.000068171 0.000032825 -0.000021407 + 18 0.000071982 0.000013701 0.000025704 + 19 -0.000193408 0.000378920 0.000047806 + 20 0.000020906 -0.000228312 -0.000174541 + 21 -0.000123778 -0.000069107 0.000196275 + + Nuclear force contribution to virial = -0.005661168 + Reading points 1 to 7 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 7 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49560660 -648.49575363 0.00000000 + GX1 / ANGSTROM 2.08838619 2.08757174 2.08728480 -0.00006823 -0.00000000 + GY1 / ANGSTROM -0.17015612 -0.16944977 -0.16833868 -0.00009109 -0.00000000 + GZ1 / ANGSTROM 0.32981666 0.32558708 0.32726978 -0.00052381 -0.00000000 + GX2 / ANGSTROM 0.77637689 0.78238274 0.78171847 0.00057779 0.00000000 + GY2 / ANGSTROM 2.10640869 2.11223591 2.11173900 0.00028822 0.00000000 + GZ2 / ANGSTROM -0.59798088 -0.59576272 -0.59645776 0.00036255 0.00000000 + GX3 / ANGSTROM 2.82117280 2.82455898 2.82427554 -0.00005073 0.01277054 + GY3 / ANGSTROM 0.97701630 0.97516399 0.97597057 0.00022543 0.02550190 + GZ3 / ANGSTROM 0.03836613 0.03369346 0.03363183 0.00045222 0.03521732 + GX4 / ANGSTROM 2.16201912 2.16847080 2.16782045 -0.00037970 0.04467255 + GY4 / ANGSTROM 2.12205402 2.12178282 2.12154074 -0.00014995 0.04887799 + GZ4 / ANGSTROM -0.42745129 -0.43174088 -0.43335361 0.00007350 0.05733146 + GX5 / ANGSTROM -3.64687006 -3.64733662 -3.64920440 0.00043833 0.06986911 + GY5 / ANGSTROM 0.92061207 0.91280652 0.91764859 -0.00083805 0.07696489 + GZ5 / ANGSTROM -0.00960882 -0.01555600 -0.01725855 0.00015829 0.09750578 + GX6 / ANGSTROM 0.68852464 0.68702452 0.68723893 -0.00077783 0.11172468 + GY6 / ANGSTROM -0.21024267 -0.20356287 -0.20322910 0.00017240 0.17946287 + GZ6 / ANGSTROM 0.16419458 0.16611751 0.16757257 0.00056511 0.20484640 + GX7 / ANGSTROM 0.04760103 0.04784042 0.04659690 -0.00073576 0.21784153 + GY7 / ANGSTROM 0.95219088 0.96162287 0.96234555 -0.00158942 0.26187449 + GZ7 / ANGSTROM -0.30908622 -0.30362353 -0.29995910 -0.00290272 0.26771629 + GX8 / ANGSTROM 0.63777219 0.63265830 0.63838460 -0.00149909 0.27236436 + GY8 / ANGSTROM -2.48420385 -2.47960268 -2.48203709 0.00191774 0.30848585 + GZ8 / ANGSTROM 0.94310599 0.93849807 0.93370612 -0.00113643 0.32226088 + GX9 / ANGSTROM -1.89963223 -1.90976437 -1.91414656 -0.00005671 0.34051661 + GY9 / ANGSTROM 1.24853754 1.20984010 1.19722517 0.00020843 0.35644639 + GZ9 / ANGSTROM 1.66957297 1.67865201 1.68159261 0.00053525 0.37045801 + GX10 / ANGSTROM -1.32544832 -1.33065349 -1.32731971 -0.00044261 0.42593645 + GY10 / ANGSTROM -1.54592262 -1.53240077 -1.53702426 -0.00026399 0.46315876 + GZ10 / ANGSTROM 0.28381565 0.29848975 0.29977723 0.00005322 0.51962583 + GX11 / ANGSTROM 0.03769847 0.03337869 0.03601164 0.00115927 0.57592347 + GY11 / ANGSTROM -1.49328970 -1.48509141 -1.48725218 -0.00145037 0.72748572 + GZ11 / ANGSTROM 0.50417388 0.50727415 0.50578531 0.00215132 0.85354945 + GX12 / ANGSTROM -2.25265519 -2.25563491 -2.25787747 -0.00083236 1.07241127 + GY12 / ANGSTROM 1.07678929 1.06364096 1.06023839 0.00073252 1.16216155 + GZ12 / ANGSTROM 0.50930011 0.51276574 0.51441418 0.00124357 1.31712195 + GX13 / ANGSTROM -1.33840628 -1.33647593 -1.33783549 0.00221614 1.65216853 + GY13 / ANGSTROM 1.00760336 1.02496497 1.02686149 0.00015647 2.11257862 + GZ13 / ANGSTROM -0.56152197 -0.55504901 -0.54995129 -0.00140674 2.14069269 + GX14 / ANGSTROM -1.64984998 -1.65485295 -1.64975496 0.00067153 2.18681604 + GY14 / ANGSTROM -2.43571716 -2.42042304 -2.42514044 0.00055956 2.36579355 + GZ14 / ANGSTROM 0.54060248 0.56261442 0.56744599 -0.00035863 3.08714798 + GX15 / ANGSTROM 2.57459733 2.57284498 2.57257213 0.00035596 3.23610717 + GY15 / ANGSTROM -1.06696476 -1.06876898 -1.06725219 -0.00011477 3.72173423 + GZ15 / ANGSTROM 0.69435582 0.68615353 0.68891215 -0.00012590 3.88157256 + GX16 / ANGSTROM 0.23993685 0.24950560 0.24992441 -0.00002334 4.16041306 + GY16 / ANGSTROM 2.97934416 2.98752322 2.98611950 -0.00000507 4.49881239 + GZ16 / ANGSTROM -0.94936804 -0.94676309 -0.95158709 0.00071967 4.81428398 + GX17 / ANGSTROM 3.89710996 3.90050889 3.90012875 -0.00012882 4.99547465 + GY17 / ANGSTROM 0.98011787 0.97512339 0.97621009 0.00006203 5.12919467 + GZ17 / ANGSTROM 0.17103558 0.16645378 0.16673203 -0.00004045 5.59626169 + GX18 / ANGSTROM 2.72198403 2.73122981 2.72991512 0.00013603 5.61912652 + GY18 / ANGSTROM 3.02375666 3.02067710 3.02026591 0.00002589 6.33396442 + GZ18 / ANGSTROM -0.65146317 -0.66026520 -0.66404066 0.00004857 6.56307997 + GX19 / ANGSTROM -3.74597077 -3.74840023 -3.75340264 -0.00036549 7.06456008 + GY19 / ANGSTROM -0.07096349 -0.07429227 -0.06940447 0.00071606 7.12186620 + GZ19 / ANGSTROM -0.46020920 -0.47613388 -0.47795793 0.00009034 7.26271620 + GX20 / ANGSTROM -4.35832658 -4.36300093 -4.36499878 0.00003951 7.41143568 + GY20 / ANGSTROM 1.03003074 1.01697816 1.02640821 -0.00043145 7.50239301 + GZ20 / ANGSTROM 0.80860033 0.79973766 0.79724070 -0.00032983 8.50197308 + GX21 / ANGSTROM -3.85384010 -3.84967604 -3.84515174 -0.00023391 8.66329903 + GY21 / ANGSTROM 1.66167879 1.65991177 1.66578521 -0.00013059 9.04711361 + GZ21 / ANGSTROM -0.78773059 -0.78862284 -0.79099451 0.00037091 11.20379327 + Convergence: 0.00000000 (line search) 0.05142899 0.00346955 (total) + + Geometry written to block 8 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 8 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.944396638 -0.318114006 0.618450254 + 2 C 6.00 1.477233815 3.990608369 -1.127141812 + 3 C 6.00 5.337107288 1.844317090 0.063554951 + 4 C 6.00 4.096586945 4.009130975 -0.818919638 + 5 C 6.00 -6.895996917 1.734104515 -0.032613926 + 6 C 6.00 1.298693355 -0.384047348 0.316666274 + 7 C 6.00 0.088055389 1.818569538 -0.566840542 + 8 O 8.00 1.206372068 -4.690370345 1.764448845 + 9 O 8.00 -3.617212770 2.262427694 3.177749503 + 10 O 8.00 -2.508270745 -2.904554914 0.566496864 + 11 C 6.00 0.068052131 -2.810499312 0.955795714 + 12 C 6.00 -4.266770056 2.003560190 0.972101916 + 13 O 8.00 -2.528142682 1.940486987 -1.039257323 + 14 H 1.00 -3.117585060 -4.582851261 1.072317513 + 15 H 1.00 4.861456772 -2.016814349 1.301855284 + 16 H 1.00 0.472288698 5.642948043 -1.798238997 + 17 H 1.00 7.370175224 1.844769708 0.315077867 + 18 H 1.00 5.158791939 5.707475421 -1.254854991 + 19 H 1.00 -7.092903043 -0.131155436 -0.903209596 + 20 H 1.00 -8.248652249 1.939630413 1.506566592 + 21 H 1.00 -7.266283725 3.147877844 -1.494762989 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631284857 1- 6 2.663675400 1-15 2.047834119 2- 4 2.637490249 2- 7 2.638466770 + ( 1.392415977) ( 1.409556314) ( 1.083667143) ( 1.395699729) ( 1.396216481) + + 2-16 2.047074135 3- 4 2.646520598 3-17 2.048567601 4-18 2.050047057 5-12 2.827524389 + ( 1.083264978) ( 1.400478384) ( 1.084055286) ( 1.084838180) ( 1.496261464) + + 5-19 2.067825797 5-20 2.059367381 5-21 2.067304339 6- 7 2.664160230 6-11 2.794751044 + ( 1.094246284) ( 1.089770283) ( 1.093970341) ( 1.409812875) ( 1.478918557) + + 7-13 2.661303031 8-11 2.341710330 9-12 2.313831958 10-11 2.607266694 10-14 1.855747043 + ( 1.408300910) ( 1.239179736) ( 1.224427138) ( 1.379706112) ( 0.982019041) + + 12-13 2.659392668 + ( 1.407289990) + + Bond angles + + 1- 3- 4 119.63377323 1- 3-17 119.97180873 1- 6- 7 117.93423568 1- 6-11 115.65494418 + + 2- 4- 3 119.91638958 2- 4-18 119.70546688 2- 7- 6 120.78202164 2- 7-13 116.24286649 + + 3- 1- 6 121.47778466 3- 1-15 121.00114290 3- 4-18 120.37713837 4- 2- 7 120.25529351 + + 4- 2-16 121.34462319 4- 3-17 120.39441531 5-12- 9 127.62003380 5-12-13 109.68882250 + + 6- 1-15 117.52106103 6- 7-13 122.91932792 6-11- 8 124.18766009 6-11-10 115.61286713 + + 7- 2-16 118.40003507 7- 6-11 126.40918159 7-13-12 120.63168601 8-11-10 120.19462735 + + 9-12-13 122.68927880 11-10-14 108.44347548 12- 5-19 108.91168028 12- 5-20 109.61372272 + + 12- 5-21 110.65262112 19- 5-20 110.00793217 19- 5-21 107.58065194 20- 5-21 110.04265844 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.63147353 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.308E-02 0.447E-02 0.554E-02 0.611E-02 0.737E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43475770. AND WROTE 27218676. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.60 SEC + SORT2 READ 27218676. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.42 SEC, REAL TIME: 2.14 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98826 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49566152 2142.258424 -0.24389 0.50225 -0.86316 0 start + 2 0.000D+00 0.106D-03 -648.49575399 2142.273024 -0.24079 0.49774 -0.85713 1 diag + 3 0.221D-03 0.237D-04 -648.49574888 2142.243895 -0.24705 0.50501 -0.87196 2 diag + 4 0.677D-04 0.486D-04 -648.49575631 2142.263096 -0.24126 0.50044 -0.85991 3 diag + 5 0.487D-04 0.625D-05 -648.49575641 2142.262794 -0.24272 0.50022 -0.86137 4 diag + 6 0.937D-05 0.294D-05 -648.49575644 2142.263601 -0.24203 0.50027 -0.86121 5 diag + 7 0.371D-05 0.908D-06 -648.49575644 2142.262883 -0.24227 0.50033 -0.86117 6 diag + 8 0.129D-05 0.338D-06 -648.49575644 2142.262997 -0.24223 0.50030 -0.86118 7 orth + 9 0.448D-06 0.124D-06 -648.49575644 2142.262980 -0.24222 0.50036 -0.86116 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495756443031 + Nuclear energy 778.63147353 + One-electron energy -2428.58134928 + Two-electron energy 1071.13148998 + SCF exchange energy -82.23145887 Factor= 0.2000 + Density functional -69.67737067 B88=-82.68344512 DIRAC=-74.59206605 LYP= -3.26412762 VWN3= -8.07358700 + Virial quotient -1.00562238 + !RKS STATE 1.1 Dipole moment -0.24222201 0.50035585 -0.86116253 + Dipole moment /Debye -0.61562662 1.27169442 -2.18871347 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.202054 -19.198649 -19.151614 -19.150939 -10.341607 -10.337330 -10.276056 -10.225801 -10.213643 -10.209771 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207749 -10.205288 -10.198351 -1.123963 -1.114274 -1.040233 -1.030731 -0.882152 -0.792096 -0.786002 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751309 -0.683792 -0.647345 -0.613631 -0.591712 -0.532226 -0.510295 -0.498874 -0.486454 -0.473530 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471308 -0.460080 -0.453936 -0.450207 -0.418304 -0.409081 -0.403840 -0.393696 -0.383269 -0.369361 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363903 -0.325539 -0.313418 -0.288744 -0.284795 -0.273599 -0.260701 -0.064512 -0.019655 + + HOMO 47.1 -0.260701 = -7.0940eV + LUMO 48.1 -0.064512 = -1.7555eV + LUMO-HOMO 0.196189 = 5.3386eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.38 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT + CPU TIMES * 764.38 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 927.99 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 764.2 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49575644 + C 2.0872848043 -0.1683386821 0.3272697794 + C 0.7817184673 2.1117389990 -0.5964577584 + C 2.8242755386 0.9759705705 0.0336318316 + C 2.1678204460 2.1215407401 -0.4333536084 + C -3.6492044017 0.9176485871 -0.0172585462 + C 0.6872389251 -0.2032291037 0.1675725749 + C 0.0465969048 0.9623455527 -0.2999590961 + O 0.6383846042 -2.4820370883 0.9337061153 + O -1.9141465578 1.1972251729 1.6815926126 + O -1.3273197122 -1.5370242630 0.2997772292 + C 0.0360116368 -1.4872521818 0.5057853082 + C -2.2578774697 1.0602383893 0.5144141785 + O -1.3378354882 1.0268614880 -0.5499512897 + H -1.6497549609 -2.4251404393 0.5674459885 + H 2.5725721262 -1.0672521884 0.6889121456 + H 0.2499244150 2.9861194958 -0.9515870934 + H 3.9001287550 0.9762100851 0.1667320262 + H 2.7299151200 3.0202659136 -0.6640406620 + H -3.7534026362 -0.0694044677 -0.4779579334 + H -4.3649987750 1.0264082085 0.7972407043 + H -3.8451517415 1.6657852118 -0.7909945068 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000459360 -0.000165374 -0.000131417 + 2 0.000485011 0.000145534 0.000169099 + 3 0.000032072 0.000209987 0.000028879 + 4 -0.000222166 -0.000101055 0.000129992 + 5 0.000042537 -0.000305304 0.000115681 + 6 0.000103120 0.000248152 0.000176530 + 7 -0.000732217 -0.000730996 -0.001219839 + 8 -0.000549743 0.000447637 -0.000432260 + 9 -0.000155610 0.000036978 -0.000709676 + 10 0.000387184 0.000098326 -0.000071146 + 11 -0.000082353 -0.000496538 0.000627719 + 12 0.000019236 0.000219918 0.000601706 + 13 0.000589055 0.000294992 0.000363558 + 14 0.000249419 -0.000009922 0.000114628 + 15 0.000216499 -0.000077835 0.000020819 + 16 0.000131926 0.000043845 0.000139002 + 17 -0.000101938 0.000016629 -0.000008964 + 18 -0.000017639 0.000024439 0.000038407 + 19 -0.000007922 0.000230818 -0.000031730 + 20 0.000169113 -0.000084015 -0.000075585 + 21 -0.000096224 -0.000046216 0.000154597 + + Nuclear force contribution to virial = -0.009152794 + Reading points 1 to 8 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 8 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49575363 -648.49575644 0.00000000 + GX1 / ANGSTROM 2.08757174 2.08728480 2.08867409 -0.00086807 -0.00000000 + GY1 / ANGSTROM -0.16944977 -0.16833868 -0.16677622 -0.00031251 -0.00000000 + GZ1 / ANGSTROM 0.32558708 0.32726978 0.32883800 -0.00024834 -0.00000000 + GX2 / ANGSTROM 0.78238274 0.78171847 0.78042438 0.00091654 -0.00000000 + GY2 / ANGSTROM 2.11223591 2.11173900 2.11191120 0.00027502 -0.00000000 + GZ2 / ANGSTROM -0.59576272 -0.59645776 -0.59500088 0.00031955 0.00000000 + GX3 / ANGSTROM 2.82455898 2.82427554 2.82524001 0.00006061 0.01282567 + GY3 / ANGSTROM 0.97516399 0.97597057 0.97684778 0.00039682 0.02557577 + GZ3 / ANGSTROM 0.03369346 0.03363183 0.03133124 0.00005457 0.03536237 + GX4 / ANGSTROM 2.16847080 2.16782045 2.16752800 -0.00041983 0.04471549 + GY4 / ANGSTROM 2.12178282 2.12154074 2.12143060 -0.00019097 0.04889395 + GZ4 / ANGSTROM -0.43174088 -0.43335361 -0.43685176 0.00024565 0.05754560 + GX5 / ANGSTROM -3.64733662 -3.64920440 -3.65129639 0.00008038 0.07007435 + GY5 / ANGSTROM 0.91280652 0.91764859 0.92350277 -0.00057694 0.07704622 + GZ5 / ANGSTROM -0.01555600 -0.01725855 -0.02059029 0.00021860 0.09785316 + GX6 / ANGSTROM 0.68702452 0.68723893 0.68849047 0.00019487 0.11278740 + GY6 / ANGSTROM -0.20356287 -0.20322910 -0.20291072 0.00046894 0.17963151 + GZ6 / ANGSTROM 0.16611751 0.16757257 0.17077333 0.00033359 0.20461942 + GX7 / ANGSTROM 0.04784042 0.04659690 0.04626381 -0.00138369 0.21803651 + GY7 / ANGSTROM 0.96162287 0.96234555 0.96335687 -0.00138138 0.26134914 + GZ7 / ANGSTROM -0.30362353 -0.29995910 -0.29349916 -0.00230516 0.26783282 + GX8 / ANGSTROM 0.63265830 0.63838460 0.64523361 -0.00103886 0.27246316 + GY8 / ANGSTROM -2.47960268 -2.48203709 -2.48415549 0.00084591 0.30852337 + GZ8 / ANGSTROM 0.93849807 0.93370612 0.93058413 -0.00081685 0.32231921 + GX9 / ANGSTROM -1.90976437 -1.91414656 -1.92143766 -0.00029406 0.34072156 + GY9 / ANGSTROM 1.20984010 1.19722517 1.17860107 0.00006988 0.35639645 + GZ9 / ANGSTROM 1.67865201 1.68159261 1.68865676 -0.00134109 0.37049500 + GX10 / ANGSTROM -1.33065349 -1.32731971 -1.32444335 0.00073167 0.42614993 + GY10 / ANGSTROM -1.53240077 -1.53702426 -1.54050832 0.00018581 0.46327243 + GZ10 / ANGSTROM 0.29848975 0.29977723 0.30277698 -0.00013445 0.51997130 + GX11 / ANGSTROM 0.03337869 0.03601164 0.03921433 -0.00015563 0.57597996 + GY11 / ANGSTROM -1.48509141 -1.48725218 -1.48906801 -0.00093832 0.73086750 + GZ11 / ANGSTROM 0.50727415 0.50578531 0.50595224 0.00118622 0.85467249 + GX12 / ANGSTROM -2.25563491 -2.25787747 -2.26111577 0.00003635 1.07507610 + GY12 / ANGSTROM 1.06364096 1.06023839 1.05461492 0.00041558 1.16258226 + GZ12 / ANGSTROM 0.51276574 0.51441418 0.51835126 0.00113706 1.31724949 + GX13 / ANGSTROM -1.33647593 -1.33783549 -1.33871244 0.00111315 1.65587652 + GY13 / ANGSTROM 1.02496497 1.02686149 1.02800121 0.00055745 2.11475680 + GZ13 / ANGSTROM -0.55504901 -0.54995129 -0.54249451 0.00068703 2.14144183 + GX14 / ANGSTROM -1.65485295 -1.64975496 -1.64709626 0.00047133 2.18716386 + GY14 / ANGSTROM -2.42042304 -2.42514044 -2.42880928 -0.00001875 2.36740299 + GZ14 / ANGSTROM 0.56261442 0.56744599 0.57087152 0.00021662 3.08774548 + GX15 / ANGSTROM 2.57284498 2.57257213 2.57332933 0.00040912 3.23719101 + GY15 / ANGSTROM -1.06876898 -1.06725219 -1.06541351 -0.00014709 3.72284439 + GZ15 / ANGSTROM 0.68615353 0.68891215 0.69157055 0.00003934 3.88478295 + GX16 / ANGSTROM 0.24950560 0.24992441 0.24727165 0.00024930 4.16161536 + GY16 / ANGSTROM 2.98752322 2.98611950 2.98506378 0.00008285 4.50207994 + GZ16 / ANGSTROM -0.94676309 -0.95158709 -0.95171721 0.00026268 4.81219949 + GX17 / ANGSTROM 3.90050889 3.90012875 3.90150645 -0.00019264 4.99747570 + GY17 / ANGSTROM 0.97512339 0.97621009 0.97717130 0.00003142 5.13074739 + GZ17 / ANGSTROM 0.16645378 0.16673203 0.16274248 -0.00001694 5.60131186 + GX18 / ANGSTROM 2.73122981 2.72991512 2.72919378 -0.00003333 5.62051665 + GY18 / ANGSTROM 3.02067710 3.02026591 3.01918108 0.00004618 6.34030312 + GZ18 / ANGSTROM -0.66026520 -0.66404066 -0.67237455 0.00007258 6.56916820 + GX19 / ANGSTROM -3.74840023 -3.75340264 -3.75897390 -0.00001497 7.06737408 + GY19 / ANGSTROM -0.07429227 -0.06940447 -0.06382737 0.00043618 7.12323839 + GZ19 / ANGSTROM -0.47613388 -0.47795793 -0.48162643 -0.00005996 7.26564613 + GX20 / ANGSTROM -4.36300093 -4.36499878 -4.37105838 0.00031958 7.41855476 + GY20 / ANGSTROM 1.01697816 1.02640821 1.03748043 -0.00015877 7.54536606 + GZ20 / ANGSTROM 0.79973766 0.79724070 0.79031947 -0.00014284 8.49506777 + GX21 / ANGSTROM -3.84967604 -3.84515174 -3.83605573 -0.00018184 8.67868149 + GY21 / ANGSTROM 1.65991177 1.66578521 1.67298593 -0.00008734 9.05484723 + GZ21 / ANGSTROM -0.78862284 -0.79099451 -0.79609318 0.00029215 11.20955322 + Convergence: 0.00000000 (line search) 0.07041841 0.00259857 (total) + + Geometry written to block 9 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 9 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.947022004 -0.315161390 0.621413763 + 2 C 6.00 1.474788338 3.990933781 -1.124388711 + 3 C 6.00 5.338929883 1.845974778 0.059207459 + 4 C 6.00 4.096034307 4.008922839 -0.825530184 + 5 C 6.00 -6.899950211 1.745167312 -0.038910006 + 6 C 6.00 1.301058431 -0.383445688 0.322714830 + 7 C 6.00 0.087425923 1.820480650 -0.554633038 + 8 O 8.00 1.219314808 -4.694373551 1.758549148 + 9 O 8.00 -3.630990963 2.227233232 3.191098805 + 10 O 8.00 -2.502835214 -2.911138825 0.572165568 + 11 C 6.00 0.074104335 -2.813930732 0.956111170 + 12 C 6.00 -4.272889564 1.992933368 0.979541919 + 13 O 8.00 -2.529799873 1.942640748 -1.025166053 + 14 H 1.00 -3.112560851 -4.589784359 1.078790836 + 15 H 1.00 4.862887674 -2.013339750 1.306878949 + 16 H 1.00 0.467275694 5.640953028 -1.798484873 + 17 H 1.00 7.372778689 1.846586131 0.307538718 + 18 H 1.00 5.157428798 5.705425381 -1.270603762 + 19 H 1.00 -7.103431197 -0.120616246 -0.910142043 + 20 H 1.00 -8.260103241 1.960553884 1.493487347 + 21 H 1.00 -7.249094757 3.161485224 -1.504398082 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631348135 1- 6 2.663645440 1-15 2.047555174 2- 4 2.638289304 2- 7 2.638230996 + ( 1.392449462) ( 1.409540460) ( 1.083519532) ( 1.396122571) ( 1.396091715) + + 2-16 2.047449848 3- 4 2.646865018 3-17 2.048953331 4-18 2.050065763 5-12 2.828441264 + ( 1.083463796) ( 1.400660643) ( 1.084259405) ( 1.084848079) ( 1.496746654) + + 5-19 2.069202276 5-20 2.060254666 5-21 2.067731521 6- 7 2.664570218 6-11 2.795329108 + ( 1.094974685) ( 1.090239814) ( 1.094196395) ( 1.410029831) ( 1.479224456) + + 7-13 2.661990848 8-11 2.343390478 9-12 2.314716852 10-11 2.607197936 10-14 1.856417341 + ( 1.408664887) ( 1.240068833) ( 1.224895403) ( 1.379669727) ( 0.982373747) + + 12-13 2.657018079 + ( 1.406033411) + + Bond angles + + 1- 3- 4 119.61529405 1- 3-17 119.96176135 1- 6- 7 117.91533552 1- 6-11 115.65151271 + + 2- 4- 3 119.92271364 2- 4-18 119.69889925 2- 7- 6 120.80104755 2- 7-13 116.17397073 + + 3- 1- 6 121.50381207 3- 1-15 121.06986128 3- 4-18 120.37739558 4- 2- 7 120.23960840 + + 4- 2-16 121.37942278 4- 3-17 120.42294459 5-12- 9 127.62294857 5-12-13 109.63278466 + + 6- 1-15 117.42632313 6- 7-13 122.95421478 6-11- 8 124.11094724 6-11-10 115.65082420 + + 7- 2-16 118.38096085 7- 6-11 126.43111999 7-13-12 120.83078887 8-11-10 120.23412120 + + 9-12-13 122.74221514 11-10-14 108.55141117 12- 5-19 108.77978307 12- 5-20 109.64578262 + + 12- 5-21 110.61158350 19- 5-20 110.03021889 19- 5-21 107.61421951 20- 5-21 110.12514381 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.41014636 + + + Eigenvalues of metric + + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43474126. AND WROTE 27196658. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.62 SEC + SORT2 READ 27196658. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.14 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99752 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49559879 2141.836830 -0.24222 0.51175 -0.86979 0 start + 2 0.000D+00 0.142D-03 -648.49577107 2141.817498 -0.23998 0.50630 -0.86334 1 diag + 3 0.281D-03 0.218D-04 -648.49576911 2141.819061 -0.24534 0.51438 -0.87601 2 diag + 4 0.624D-04 0.380D-04 -648.49577370 2141.830533 -0.23965 0.50915 -0.86548 3 diag + 5 0.414D-04 0.734D-05 -648.49577384 2141.821671 -0.24151 0.50894 -0.86714 4 diag + 6 0.106D-04 0.365D-05 -648.49577389 2141.822552 -0.24094 0.50921 -0.86693 5 diag + 7 0.422D-05 0.937D-06 -648.49577389 2141.823456 -0.24102 0.50922 -0.86691 6 diag + 8 0.125D-05 0.324D-06 -648.49577389 2141.823746 -0.24098 0.50921 -0.86693 7 orth + 9 0.530D-06 0.191D-06 -648.49577389 2141.823316 -0.24103 0.50927 -0.86690 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495773888015 + Nuclear energy 778.41014636 + One-electron energy -2428.14205322 + Two-electron energy 1070.91165784 + SCF exchange energy -82.22896990 Factor= 0.2000 + Density functional -69.67552487 B88=-82.68130864 DIRAC=-74.58984910 LYP= -3.26399914 VWN3= -8.07344954 + Virial quotient -1.00563885 + !RKS STATE 1.1 Dipole moment -0.24102973 0.50927369 -0.86690194 + Dipole moment /Debye -0.61259633 1.29435982 -2.20330064 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.202158 -19.198874 -19.151358 -19.150831 -10.341681 -10.337273 -10.276242 -10.225914 -10.213786 -10.209782 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207895 -10.205406 -10.198497 -1.123671 -1.114184 -1.039993 -1.030387 -0.882203 -0.792089 -0.786103 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751240 -0.683842 -0.647494 -0.613753 -0.591793 -0.532205 -0.510223 -0.498617 -0.486454 -0.473441 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471295 -0.460061 -0.453773 -0.450203 -0.418247 -0.408958 -0.403767 -0.393607 -0.383434 -0.369167 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363859 -0.325473 -0.313511 -0.288620 -0.284590 -0.273550 -0.260716 -0.064605 -0.019746 + + HOMO 47.1 -0.260716 = -7.0945eV + LUMO 48.1 -0.064605 = -1.7580eV + LUMO-HOMO 0.196111 = 5.3365eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.31 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT + CPU TIMES * 863.62 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 1034.40 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 863.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49577389 + C 2.0886740881 -0.1667762246 0.3288380005 + C 0.7804243767 2.1119111993 -0.5950008801 + C 2.8252400147 0.9768477810 0.0313312376 + C 2.1675280025 2.1214305990 -0.4368517587 + C -3.6512963948 0.9235027675 -0.0205902883 + C 0.6884904690 -0.2029107191 0.1707733331 + C 0.0462638062 0.9633568694 -0.2934991631 + O 0.6452336068 -2.4841554939 0.9305841298 + O -1.9214376635 1.1786010658 1.6886567594 + O -1.3244433532 -1.5405083186 0.3027769785 + C 0.0392143253 -1.4890680109 0.5059522403 + C -2.2611157737 1.0546149173 0.5183512587 + O -1.3387124359 1.0280012092 -0.5424945107 + H -1.6470962639 -2.4288092773 0.5708715238 + H 2.5733293271 -1.0654135096 0.6915705547 + H 0.2472716478 2.9850637795 -0.9517172053 + H 3.9015064491 0.9771712951 0.1627424807 + H 2.7291937770 3.0191810795 -0.6723745528 + H -3.7589738951 -0.0638273682 -0.4816264259 + H -4.3710583791 1.0374804322 0.7903194659 + H -3.8360557312 1.6729859272 -0.7960931783 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000304253 -0.000054465 -0.000055808 + 2 0.000193232 0.000065691 0.000105827 + 3 0.000098957 0.000110015 -0.000077390 + 4 -0.000034082 -0.000062463 0.000077618 + 5 -0.000104412 -0.000034906 0.000000686 + 6 0.000378271 0.000050897 0.000126350 + 7 -0.000479457 -0.000269185 -0.000891218 + 8 0.000224036 -0.000369491 0.000071957 + 9 -0.000030256 0.000059047 -0.000117757 + 10 0.000311921 0.000232325 -0.000053497 + 11 -0.000662337 0.000257852 -0.000087681 + 12 0.000158578 -0.000044310 -0.000293211 + 13 0.000096236 0.000258517 0.000769045 + 14 -0.000033531 -0.000321506 0.000197926 + 15 -0.000011273 -0.000035018 0.000077343 + 16 0.000002740 0.000113159 0.000033978 + 17 0.000043545 -0.000022499 0.000051402 + 18 -0.000000568 0.000024519 0.000027445 + 19 0.000198313 -0.000158456 -0.000161771 + 20 -0.000022709 0.000009538 0.000202241 + 21 -0.000022953 0.000190740 -0.000003486 + + Nuclear force contribution to virial = 0.001615499 + Reading points 1 to 9 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 9 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49575644 -648.49577389 0.00000000 + GX1 / ANGSTROM 2.08728480 2.08867409 2.09042292 -0.00057495 -0.00000000 + GY1 / ANGSTROM -0.16833868 -0.16677622 -0.16615235 -0.00010292 -0.00000000 + GZ1 / ANGSTROM 0.32726978 0.32883800 0.33070783 -0.00010546 -0.00000000 + GX2 / ANGSTROM 0.78171847 0.78042438 0.77836618 0.00036516 -0.00000000 + GY2 / ANGSTROM 2.11173900 2.11191120 2.11023500 0.00012414 -0.00000000 + GZ2 / ANGSTROM -0.59645776 -0.59500088 -0.59448556 0.00019998 0.00000000 + GX3 / ANGSTROM 2.82427554 2.82524001 2.82505681 0.00018700 0.01288694 + GY3 / ANGSTROM 0.97597057 0.97684778 0.97824488 0.00020790 0.02559521 + GZ3 / ANGSTROM 0.03363183 0.03133124 0.03163430 -0.00014625 0.03537768 + GX4 / ANGSTROM 2.16782045 2.16752800 2.16577037 -0.00006441 0.04473060 + GY4 / ANGSTROM 2.12154074 2.12143060 2.12149652 -0.00011804 0.04875048 + GZ4 / ANGSTROM -0.43335361 -0.43685176 -0.43782832 0.00014668 0.05756077 + GX5 / ANGSTROM -3.64920440 -3.65129639 -3.65213400 -0.00019731 0.07010891 + GY5 / ANGSTROM 0.91764859 0.92350277 0.92833089 -0.00006596 0.07698784 + GZ5 / ANGSTROM -0.01725855 -0.02059029 -0.02084599 0.00000130 0.09796604 + GX6 / ANGSTROM 0.68723893 0.68849047 0.69020841 0.00071483 0.11286129 + GY6 / ANGSTROM -0.20322910 -0.20291072 -0.20442695 0.00009618 0.17946968 + GZ6 / ANGSTROM 0.16757257 0.17077333 0.17255476 0.00023877 0.20381018 + GX7 / ANGSTROM 0.04659690 0.04626381 0.04638429 -0.00090604 0.21755333 + GY7 / ANGSTROM 0.96234555 0.96335687 0.96124487 -0.00050869 0.26108917 + GZ7 / ANGSTROM -0.29995910 -0.29349916 -0.29059309 -0.00168416 0.26755327 + GX8 / ANGSTROM 0.63838460 0.64523361 0.64873018 0.00042337 0.27233362 + GY8 / ANGSTROM -2.48203709 -2.48415549 -2.48678216 -0.00069824 0.30820233 + GZ8 / ANGSTROM 0.93370612 0.93058413 0.92951809 0.00013598 0.32154286 + GX9 / ANGSTROM -1.91414656 -1.92143766 -1.92235760 -0.00005718 0.34037079 + GY9 / ANGSTROM 1.19722517 1.17860107 1.17405186 0.00011158 0.35538083 + GZ9 / ANGSTROM 1.68159261 1.68865676 1.69040472 -0.00022253 0.36951622 + GX10 / ANGSTROM -1.32731971 -1.32444335 -1.32147341 0.00058945 0.42559660 + GY10 / ANGSTROM -1.53702426 -1.54050832 -1.54321558 0.00043903 0.46231178 + GZ10 / ANGSTROM 0.29977723 0.30277698 0.30103004 -0.00010109 0.51912316 + GX11 / ANGSTROM 0.03601164 0.03921433 0.04211082 -0.00125164 0.57517885 + GY11 / ANGSTROM -1.48725218 -1.48906801 -1.49169154 0.00048727 0.73084985 + GZ11 / ANGSTROM 0.50578531 0.50595224 0.50545448 -0.00016569 0.85415618 + GX12 / ANGSTROM -2.25787747 -2.26111577 -2.26168226 0.00029967 1.07456029 + GY12 / ANGSTROM 1.06023839 1.05461492 1.05286756 -0.00008373 1.16190490 + GZ12 / ANGSTROM 0.51441418 0.51835126 0.51969428 -0.00055409 1.31496537 + GX13 / ANGSTROM -1.33783549 -1.33871244 -1.33913910 0.00018186 1.65626758 + GY13 / ANGSTROM 1.02686149 1.02800121 1.02361580 0.00048853 2.11105724 + GZ13 / ANGSTROM -0.54995129 -0.54249451 -0.54018370 0.00145328 2.13868697 + GX14 / ANGSTROM -1.64975496 -1.64709626 -1.64518956 -0.00006336 2.18564886 + GY14 / ANGSTROM -2.42514044 -2.42880928 -2.43151868 -0.00060756 2.36638747 + GZ14 / ANGSTROM 0.56744599 0.57087152 0.56731243 0.00037403 3.08490280 + GX15 / ANGSTROM 2.57257213 2.57332933 2.57609549 -0.00002130 3.23430688 + GY15 / ANGSTROM -1.06725219 -1.06541351 -1.06394327 -0.00006617 3.72024041 + GZ15 / ANGSTROM 0.68891215 0.69157055 0.69389865 0.00014616 3.88147732 + GX16 / ANGSTROM 0.24992441 0.24727165 0.24356165 0.00000518 4.15662753 + GY16 / ANGSTROM 2.98611950 2.98506378 2.98177846 0.00021384 4.49717215 + GZ16 / ANGSTROM -0.95158709 -0.95171721 -0.95258338 0.00006421 4.80768412 + GX17 / ANGSTROM 3.90012875 3.90150645 3.90134907 0.00008229 4.99196673 + GY17 / ANGSTROM 0.97621009 0.97717130 0.98031937 -0.00004252 5.12466963 + GZ17 / ANGSTROM 0.16673203 0.16274248 0.16276642 0.00009714 5.59988825 + GX18 / ANGSTROM 2.72991512 2.72919378 2.72627088 -0.00000107 5.61870496 + GY18 / ANGSTROM 3.02026591 3.01918108 3.01934640 0.00004633 6.33944281 + GZ18 / ANGSTROM -0.66404066 -0.67237455 -0.67560747 0.00005186 6.56804752 + GX19 / ANGSTROM -3.75340264 -3.75897390 -3.76616369 0.00037476 7.05609386 + GY19 / ANGSTROM -0.06940447 -0.06382737 -0.05981668 -0.00029944 7.12200996 + GZ19 / ANGSTROM -0.47795793 -0.48162643 -0.47871729 -0.00030570 7.26340002 + GX20 / ANGSTROM -4.36499878 -4.37105838 -4.37309353 -0.00004291 7.41619437 + GY20 / ANGSTROM 1.02640821 1.03748043 1.04888283 0.00001802 7.54795930 + GZ20 / ANGSTROM 0.79724070 0.79031947 0.78798831 0.00038218 8.48007430 + GX21 / ANGSTROM -3.84515174 -3.83605573 -3.83091392 -0.00004338 8.67652303 + GY21 / ANGSTROM 1.66578521 1.67298593 1.67581278 0.00036045 9.03609745 + GZ21 / ANGSTROM -0.79099451 -0.79609318 -0.79959949 -0.00000659 11.18984731 + Convergence: 0.00000000 (line search) 0.04354631 0.00185984 (total) + + Geometry written to block 10 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 10 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.950326825 -0.313982444 0.624947231 + 2 C 6.00 1.470898920 3.987766230 -1.123414892 + 3 C 6.00 5.338583680 1.848614913 0.059780169 + 4 C 6.00 4.092712857 4.009047404 -0.827375625 + 5 C 6.00 -6.901533058 1.754291133 -0.039393218 + 6 C 6.00 1.304304870 -0.386310955 0.326081234 + 7 C 6.00 0.087653602 1.816489540 -0.549141355 + 8 O 8.00 1.225922373 -4.699337222 1.756534625 + 9 O 8.00 -3.632729387 2.218636476 3.194401969 + 10 O 8.00 -2.497222842 -2.916254808 0.568864325 + 11 C 6.00 0.079577919 -2.818888483 0.955170531 + 12 C 6.00 -4.273960077 1.989631334 0.982079858 + 13 O 8.00 -2.530606158 1.934353530 -1.020799249 + 14 H 1.00 -3.108957696 -4.594904383 1.072065117 + 15 H 1.00 4.868114973 -2.010561401 1.311278405 + 16 H 1.00 0.460264815 5.634744666 -1.800121709 + 17 H 1.00 7.372481285 1.852535131 0.307583959 + 18 H 1.00 5.151905323 5.705737800 -1.276713082 + 19 H 1.00 -7.117017941 -0.113037151 -0.904644574 + 20 H 1.00 -8.263949116 1.982101301 1.489082094 + 21 H 1.00 -7.239378150 3.166827206 -1.511024054 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631254118 1- 6 2.663828914 1-15 2.047380209 2- 4 2.638560301 2- 7 2.637726326 + ( 1.392399710) ( 1.409637550) ( 1.083426945) ( 1.396265976) ( 1.395824655) + + 2-16 2.047401128 3- 4 2.647018711 3-17 2.048941569 4-18 2.050012470 5-12 2.828945391 + ( 1.083438015) ( 1.400741974) ( 1.084253181) ( 1.084819877) ( 1.497013426) + + 5-19 2.069301467 5-20 2.060172752 5-21 2.067630233 6- 7 2.664316969 6-11 2.795199971 + ( 1.095027175) ( 1.090196467) ( 1.094142796) ( 1.409895817) ( 1.479156119) + + 7-13 2.663012816 8-11 2.343582190 9-12 2.314733089 10-11 2.607415358 10-14 1.856150577 + ( 1.409205690) ( 1.240170282) ( 1.224903996) ( 1.379784782) ( 0.982232582) + + 12-13 2.655911000 + ( 1.405447570) + + Bond angles + + 1- 3- 4 119.63457111 1- 3-17 119.95530032 1- 6- 7 117.90460312 1- 6-11 115.69648659 + + 2- 4- 3 119.91420281 2- 4-18 119.70140570 2- 7- 6 120.83869274 2- 7-13 116.14229177 + + 3- 1- 6 121.48623165 3- 1-15 121.10157091 3- 4-18 120.38345019 4- 2- 7 120.21803709 + + 4- 2-16 121.40475943 4- 3-17 120.41012856 5-12- 9 127.63553391 5-12-13 109.61216325 + + 6- 1-15 117.41215949 6- 7-13 122.93908580 6-11- 8 124.11991029 6-11-10 115.60487795 + + 7- 2-16 118.37714638 7- 6-11 126.39658615 7-13-12 120.84581356 8-11-10 120.27141882 + + 9-12-13 122.75020253 11-10-14 108.62108750 12- 5-19 108.83067202 12- 5-20 109.70321633 + + 12- 5-21 110.60544835 19- 5-20 109.94650723 19- 5-21 107.56955403 20- 5-21 110.14866272 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.33902059 + + + Eigenvalues of metric + + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473594. AND WROTE 27187630. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.56 SEC + SORT2 READ 27187630. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.12 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98744 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49580682 2141.688043 -0.24241 0.51639 -0.86987 0 start + 2 0.000D+00 0.595D-04 -648.49583668 2141.681180 -0.24133 0.51271 -0.86967 1 diag + 3 0.124D-03 0.726D-05 -648.49583676 2141.691032 -0.24017 0.51524 -0.86892 2 diag + 4 0.206D-04 0.941D-05 -648.49583706 2141.684090 -0.24145 0.51437 -0.86985 3 diag + 5 0.118D-04 0.277D-05 -648.49583708 2141.684743 -0.24079 0.51365 -0.86925 4 diag + 6 0.411D-05 0.138D-05 -648.49583709 2141.684604 -0.24108 0.51404 -0.86955 5 diag + 7 0.177D-05 0.327D-06 -648.49583709 2141.684820 -0.24101 0.51395 -0.86946 6 diag + 8 0.514D-06 0.113D-06 -648.49583709 2141.684681 -0.24107 0.51404 -0.86953 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495837087197 + Nuclear energy 778.33902059 + One-electron energy -2428.00171744 + Two-electron energy 1070.84234056 + SCF exchange energy -82.22886326 Factor= 0.2000 + Density functional -69.67548080 B88=-82.68129062 DIRAC=-74.58974708 LYP= -3.26396946 VWN3= -8.07345540 + Virial quotient -1.00564003 + !RKS STATE 1.1 Dipole moment -0.24106525 0.51403884 -0.86952886 + Dipole moment /Debye -0.61268662 1.30647083 -2.20997716 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.202014 -19.198870 -19.151211 -19.150843 -10.341643 -10.337220 -10.276217 -10.225913 -10.213856 -10.209815 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207954 -10.205455 -10.198542 -1.123519 -1.114136 -1.039868 -1.030316 -0.882265 -0.792111 -0.786120 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751244 -0.683869 -0.647527 -0.613784 -0.591778 -0.532243 -0.510156 -0.498609 -0.486445 -0.473395 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471226 -0.460033 -0.453722 -0.450263 -0.418232 -0.408904 -0.403732 -0.393580 -0.383460 -0.369157 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363846 -0.325375 -0.313405 -0.288571 -0.284522 -0.273551 -0.260821 -0.064621 -0.019732 + + HOMO 47.1 -0.260821 = -7.0973eV + LUMO 48.1 -0.064621 = -1.7584eV + LUMO-HOMO 0.196199 = 5.3389eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.24 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 959.95 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 + REAL TIME * 1143.98 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 959.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49583709 + C 2.0904229239 -0.1661523535 0.3307078313 + C 0.7783661850 2.1102350037 -0.5944855571 + C 2.8250568117 0.9782448802 0.0316343032 + C 2.1657703671 2.1214965159 -0.4378283239 + C -3.6521340014 0.9283308853 -0.0208459930 + C 0.6902084110 -0.2044269530 0.1725547571 + C 0.0463842884 0.9612448650 -0.2905930895 + O 0.6487301797 -2.4867821554 0.9295180905 + O -1.9223575981 1.1740518579 1.6904047182 + O -1.3214734139 -1.5432155802 0.3010300356 + C 0.0421108210 -1.4916915397 0.5054544757 + C -2.2616822649 1.0528675561 0.5196942782 + O -1.3391391039 1.0236158023 -0.5401836975 + H -1.6451895566 -2.4315186769 0.5673124267 + H 2.5760954942 -1.0639432707 0.6938986463 + H 0.2435616500 2.9817784558 -0.9525833817 + H 3.9013490699 0.9803193704 0.1627664208 + H 2.7262708798 3.0193464040 -0.6756074653 + H -3.7661636903 -0.0598166840 -0.4787172908 + H -4.3730935283 1.0488828347 0.7879883066 + H -3.8309139242 1.6758127820 -0.7995994915 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000062448 -0.000019214 0.000023228 + 2 -0.000012807 -0.000007227 0.000056218 + 3 0.000035337 0.000003115 -0.000116209 + 4 0.000079497 -0.000016657 0.000019118 + 5 -0.000021979 0.000049695 0.000086628 + 6 0.000293876 -0.000020706 0.000067780 + 7 -0.000054327 -0.000025167 -0.000569353 + 8 0.000340963 -0.000507632 0.000176928 + 9 0.000129548 0.000040667 -0.000370085 + 10 0.000188703 0.000200579 -0.000077610 + 11 -0.000585093 0.000351408 -0.000290269 + 12 0.000330647 0.000085657 -0.000180499 + 13 -0.000305096 0.000084526 0.000854155 + 14 -0.000100512 -0.000189002 0.000167748 + 15 -0.000083006 0.000008250 0.000077201 + 16 -0.000062830 0.000053997 0.000015551 + 17 0.000026514 -0.000011776 0.000068700 + 18 -0.000028743 0.000029415 0.000042088 + 19 0.000092608 -0.000107870 -0.000159747 + 20 -0.000126542 -0.000085328 0.000150447 + 21 -0.000074310 0.000083271 -0.000042019 + + Nuclear force contribution to virial = 0.001697845 + Reading points 1 to 10 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 10 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49577389 -648.49583709 0.00000000 + GX1 / ANGSTROM 2.08867409 2.09042292 2.09823392 -0.00011801 -0.00000000 + GY1 / ANGSTROM -0.16677622 -0.16615235 -0.16303811 -0.00003631 -0.00000000 + GZ1 / ANGSTROM 0.32883800 0.33070783 0.33648653 0.00004389 -0.00000000 + GX2 / ANGSTROM 0.78042438 0.77836618 0.77052980 -0.00002420 -0.00000000 + GY2 / ANGSTROM 2.11191120 2.11023500 2.10550511 -0.00001366 -0.00000000 + GZ2 / ANGSTROM -0.59500088 -0.59448556 -0.58843800 0.00010624 0.00000000 + GX3 / ANGSTROM 2.82524001 2.82505681 2.82568487 0.00006678 0.01288686 + GY3 / ANGSTROM 0.97684778 0.97824488 0.98321110 0.00000589 0.02558715 + GZ3 / ANGSTROM 0.03133124 0.03163430 0.02773806 -0.00021960 0.03537754 + GX4 / ANGSTROM 2.16752800 2.16577037 2.15970958 0.00015023 0.04465605 + GY4 / ANGSTROM 2.12143060 2.12149652 2.12176822 -0.00003148 0.04870037 + GZ4 / ANGSTROM -0.43685176 -0.43782832 -0.44431930 0.00003613 0.05752313 + GX5 / ANGSTROM -3.65129639 -3.65213400 -3.65738395 -0.00004153 0.07013681 + GY5 / ANGSTROM 0.92350277 0.92833089 0.95021560 0.00009391 0.07682741 + GZ5 / ANGSTROM -0.02059029 -0.02084599 -0.02801447 0.00016370 0.09763541 + GX6 / ANGSTROM 0.68849047 0.69020841 0.69716283 0.00055535 0.11267897 + GY6 / ANGSTROM -0.20291072 -0.20442695 -0.20845620 -0.00003913 0.17941024 + GZ6 / ANGSTROM 0.17077333 0.17255476 0.18340034 0.00012809 0.20105599 + GX7 / ANGSTROM 0.04626381 0.04638429 0.04622064 -0.00010266 0.21713085 + GY7 / ANGSTROM 0.96335687 0.96124487 0.95595883 -0.00004756 0.26108658 + GZ7 / ANGSTROM -0.29349916 -0.29059309 -0.27150289 -0.00107592 0.26752412 + GX8 / ANGSTROM 0.64523361 0.64873018 0.66662954 0.00064433 0.27234684 + GY8 / ANGSTROM -2.48415549 -2.48678216 -2.49635192 -0.00095928 0.30778973 + GZ8 / ANGSTROM 0.93058413 0.92951809 0.92465158 0.00033435 0.32047374 + GX9 / ANGSTROM -1.92143766 -1.92235760 -1.93897432 0.00024481 0.34025499 + GY9 / ANGSTROM 1.17860107 1.17405186 1.13065570 0.00007685 0.35222831 + GZ9 / ANGSTROM 1.68865676 1.69040472 1.70608533 -0.00069936 0.36933092 + GX10 / ANGSTROM -1.32444335 -1.32147341 -1.30797623 0.00035660 0.42535434 + GY10 / ANGSTROM -1.54050832 -1.54321558 -1.55374203 0.00037904 0.45512402 + GZ10 / ANGSTROM 0.30277698 0.30103004 0.30240772 -0.00014666 0.51881259 + GX11 / ANGSTROM 0.03921433 0.04211082 0.05581774 -0.00110567 0.57511072 + GY11 / ANGSTROM -1.48906801 -1.49169154 -1.50114947 0.00066406 0.73047852 + GZ11 / ANGSTROM 0.50595224 0.50545448 0.50683400 -0.00054853 0.85247897 + GX12 / ANGSTROM -2.26111577 -2.26168226 -2.26879665 0.00062483 1.07229230 + GY12 / ANGSTROM 1.05461492 1.05286756 1.03797232 0.00016187 1.16169023 + GZ12 / ANGSTROM 0.51835126 0.51969428 0.52869351 -0.00034109 1.31508551 + GX13 / ANGSTROM -1.33871244 -1.33913910 -1.34073697 -0.00057655 1.65660860 + GY13 / ANGSTROM 1.02800121 1.02361580 1.01210939 0.00015973 2.11054595 + GZ13 / ANGSTROM -0.54249451 -0.54018370 -0.52427174 0.00161412 2.13854673 + GX14 / ANGSTROM -1.64709626 -1.64518956 -1.63391825 -0.00018994 2.18530871 + GY14 / ANGSTROM -2.42880928 -2.43151868 -2.44271983 -0.00035716 2.36709007 + GZ14 / ANGSTROM 0.57087152 0.56731243 0.56113377 0.00031700 3.08429646 + GX15 / ANGSTROM 2.57332933 2.57609549 2.58918059 -0.00015686 3.23303960 + GY15 / ANGSTROM -1.06541351 -1.06394327 -1.05788916 0.00001559 3.71622111 + GZ15 / ANGSTROM 0.69157055 0.69389865 0.69910529 0.00014589 3.87427916 + GX16 / ANGSTROM 0.24727165 0.24356165 0.22990890 -0.00011873 4.15513828 + GY16 / ANGSTROM 2.98506378 2.98177846 2.97114203 0.00010204 4.49473826 + GZ16 / ANGSTROM -0.95171721 -0.95258338 -0.95174288 0.00002939 4.80778222 + GX17 / ANGSTROM 3.90150645 3.90134907 3.90264489 0.00005010 4.99189699 + GY17 / ANGSTROM 0.97717130 0.98031937 0.99098569 -0.00002225 5.12343144 + GZ17 / ANGSTROM 0.16274248 0.16276642 0.15303763 0.00012982 5.59981641 + GX18 / ANGSTROM 2.72919378 2.72627088 2.71604136 -0.00005432 5.61976871 + GY18 / ANGSTROM 3.01918108 3.01934640 3.01889669 0.00005559 6.33897505 + GZ18 / ANGSTROM -0.67237455 -0.67560747 -0.69440262 0.00007953 6.56714276 + GX19 / ANGSTROM -3.75897390 -3.76616369 -3.80165031 0.00017500 7.05386120 + GY19 / ANGSTROM -0.06382737 -0.05981668 -0.04132172 -0.00020384 7.12342173 + GZ19 / ANGSTROM -0.48162643 -0.47871729 -0.47185368 -0.00030188 7.26337032 + GX20 / ANGSTROM -4.37105838 -4.37309353 -4.38618691 -0.00023913 7.41581233 + GY20 / ANGSTROM 1.03748043 1.04888283 1.10380361 -0.00016125 7.54701466 + GZ20 / ANGSTROM 0.79031947 0.78798831 0.76854459 0.00028430 8.47955211 + GX21 / ANGSTROM -3.83605573 -3.83091392 -3.79996108 -0.00014043 8.67803069 + GY21 / ANGSTROM 1.67298593 1.67581278 1.69112415 0.00015736 9.03416418 + GZ21 / ANGSTROM -0.79609318 -0.79959949 -0.82105279 -0.00007940 11.18795289 + Convergence: 0.00000000 (line search) 0.22354651 0.00168524 (total) + + Geometry written to block 11 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 11 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.965087461 -0.308097370 0.635867385 + 2 C 6.00 1.456090306 3.978828021 -1.111986661 + 3 C 6.00 5.339770532 1.857999710 0.052417345 + 4 C 6.00 4.081259621 4.009560856 -0.839641797 + 5 C 6.00 -6.911454022 1.795647246 -0.052939669 + 6 C 6.00 1.317446816 -0.393925122 0.346576413 + 7 C 6.00 0.087344360 1.806500387 -0.513066106 + 8 O 8.00 1.259747268 -4.717421449 1.747338256 + 9 O 8.00 -3.664130437 2.136629623 3.224034036 + 10 O 8.00 -2.471716864 -2.936146911 0.571467777 + 11 C 6.00 0.105480245 -2.836761389 0.957777459 + 12 C 6.00 -4.287404312 1.961483409 0.999085932 + 13 O 8.00 -2.533625679 1.912609555 -0.990729998 + 14 H 1.00 -3.087658022 -4.616071496 1.060389153 + 15 H 1.00 4.892842217 -1.999120781 1.321117533 + 16 H 1.00 0.434464865 5.614644728 -1.798533396 + 17 H 1.00 7.374930033 1.872691550 0.289199208 + 18 H 1.00 5.132574341 5.704887964 -1.312230769 + 19 H 1.00 -7.184077941 -0.078086743 -0.891674231 + 20 H 1.00 -8.288692016 2.085886534 1.452338804 + 21 H 1.00 -7.180885756 3.195761493 -1.551564915 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.630996780 1- 6 2.664780788 1-15 2.046913977 2- 4 2.639437471 2- 7 2.636508799 + ( 1.392263533) ( 1.410141260) ( 1.083180226) ( 1.396730154) ( 1.395180368) + + 2-16 2.047183739 3- 4 2.647420365 3-17 2.048940140 4-18 2.050057800 5-12 2.831942157 + ( 1.083322977) ( 1.400954520) ( 1.084252425) ( 1.084843865) ( 1.498599246) + + 5-19 2.070912487 5-20 2.060797569 5-21 2.068523867 6- 7 2.663458229 6-11 2.794616023 + ( 1.095879690) ( 1.090527106) ( 1.094615687) ( 1.409441392) ( 1.478847107) + + 7-13 2.666253157 8-11 2.343634117 9-12 2.317226917 10-11 2.607883738 10-14 1.854878496 + ( 1.410920404) ( 1.240197761) ( 1.226223672) ( 1.380032638) ( 0.981559426) + + 12-13 2.652827846 + ( 1.403816036) + + Bond angles + + 1- 3- 4 119.69870614 1- 3-17 119.95086494 1- 6- 7 117.85937365 1- 6-11 115.80441941 + + 2- 4- 3 119.87489416 2- 4-18 119.72862206 2- 7- 6 120.94755253 2- 7-13 115.90284242 + + 3- 1- 6 121.43808701 3- 1-15 121.16973328 3- 4-18 120.39579430 4- 2- 7 120.16545505 + + 4- 2-16 121.44241522 4- 3-17 120.35042685 5-12- 9 127.61457983 5-12-13 109.44162999 + + 6- 1-15 117.39131559 6- 7-13 123.00421558 6-11- 8 124.16187385 6-11-10 115.43527552 + + 7- 2-16 118.39068973 7- 6-11 126.33146239 7-13-12 121.07944151 8-11-10 120.40040941 + + 9-12-13 122.94117926 11-10-14 108.88245787 12- 5-19 108.99091614 12- 5-20 109.85554833 + + 12- 5-21 110.49907072 19- 5-20 109.58966936 19- 5-21 107.56868016 20- 5-21 110.29266468 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.87928946 + + + Eigenvalues of metric + + 1 0.552E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.616E-02 0.745E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43470730. AND WROTE 27127851. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.75 SEC + SORT2 READ 27127851. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.12 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98392 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49460330 2140.804692 -0.23962 0.55099 -0.89173 0 start + 2 0.000D+00 0.358D-03 -648.49569789 2140.764188 -0.23844 0.53479 -0.88572 1 diag + 3 0.715D-03 0.434D-04 -648.49570090 2140.809150 -0.23252 0.54423 -0.89387 2 diag + 4 0.123D-03 0.566D-04 -648.49571152 2140.785275 -0.23732 0.54252 -0.88805 3 diag + 5 0.724D-04 0.155D-04 -648.49571210 2140.781434 -0.23574 0.53794 -0.88780 4 diag + 6 0.221D-04 0.761D-05 -648.49571231 2140.781751 -0.23676 0.54044 -0.88862 5 diag + 7 0.970D-05 0.152D-05 -648.49571232 2140.784305 -0.23618 0.54005 -0.88831 6 diag + 8 0.262D-05 0.754D-06 -648.49571232 2140.783733 -0.23641 0.54023 -0.88853 7 orth + 9 0.106D-05 0.340D-06 -648.49571233 2140.783693 -0.23637 0.54023 -0.88844 8 diag + 10 0.391D-06 0.111D-06 -648.49571233 2140.783585 -0.23639 0.54020 -0.88849 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495712325084 + Nuclear energy 777.87928946 + One-electron energy -2427.09320832 + Two-electron energy 1070.39179250 + SCF exchange energy -82.22640171 Factor= 0.2000 + Density functional -69.67358597 B88=-82.67916499 DIRAC=-74.58743063 LYP= -3.26378878 VWN3= -8.07328320 + Virial quotient -1.00565555 + !RKS STATE 1.1 Dipole moment -0.23638792 0.54019873 -0.88849303 + Dipole moment /Debye -0.60079882 1.37295828 -2.25817610 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201422 -19.199186 -19.150764 -19.150703 -10.341484 -10.337098 -10.276279 -10.225981 -10.214069 -10.210015 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.208150 -10.205640 -10.198695 -1.122931 -1.113537 -1.039119 -1.030126 -0.882495 -0.792186 -0.786171 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751068 -0.684018 -0.647628 -0.614004 -0.591735 -0.532304 -0.509917 -0.498174 -0.486390 -0.473179 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.470937 -0.459814 -0.453523 -0.450424 -0.417913 -0.408657 -0.403689 -0.393279 -0.383590 -0.368821 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363811 -0.325109 -0.313207 -0.288378 -0.284164 -0.273521 -0.261075 -0.064630 -0.019963 + + HOMO 47.1 -0.261075 = -7.1042eV + LUMO 48.1 -0.064630 = -1.7587eV + LUMO-HOMO 0.196445 = 5.3455eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.96 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1060.74 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 + REAL TIME * 1252.37 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1060.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49571233 + C 2.0982339159 -0.1630381062 0.3364865283 + C 0.7705298043 2.1055051073 -0.5884379976 + C 2.8256848667 0.9832111009 0.0277380644 + C 2.1597095753 2.1217682230 -0.4443193028 + C -3.6573839494 0.9502155981 -0.0280144665 + C 0.6971628293 -0.2084561967 0.1834003391 + C 0.0462206445 0.9559588328 -0.2715028900 + O 0.6666295434 -2.4963519161 0.9246515814 + O -1.9389743180 1.1306557004 1.7060853326 + O -1.3079762315 -1.5537420274 0.3024077234 + C 0.0558177415 -1.5011494745 0.5068340028 + C -2.2687966477 1.0379723161 0.5286935051 + O -1.3407369657 1.0121093862 -0.5242717351 + H -1.6339182546 -2.4427198309 0.5611337722 + H 2.5891805885 -1.0578891553 0.6991052889 + H 0.2299089047 2.9711420267 -0.9517428829 + H 3.9026448915 0.9909856880 0.1530376297 + H 2.7160413649 3.0188966905 -0.6944026161 + H -3.8016503140 -0.0413217248 -0.4718536808 + H -4.3861869074 1.1038036142 0.7685445950 + H -3.7999610823 1.6911241477 -0.8210527911 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000669031 0.000030337 0.000344380 + 2 -0.000903731 -0.000297620 -0.000074934 + 3 -0.000224568 -0.000334028 -0.000337746 + 4 0.000489137 0.000099857 -0.000234484 + 5 0.000033801 0.000465845 -0.000067603 + 6 -0.000157719 -0.000274785 -0.000243660 + 7 0.001195333 0.000886738 0.001104819 + 8 0.000493720 -0.000620160 0.000453818 + 9 0.000405286 0.000046659 0.001751235 + 10 -0.000129180 -0.000039273 0.000246368 + 11 0.000031083 0.000354891 -0.001135670 + 12 0.000868706 -0.000101936 -0.001813493 + 13 -0.001372378 -0.000486434 0.000546849 + 14 -0.000299777 0.000301921 -0.000094640 + 15 -0.000237044 0.000152055 0.000103923 + 16 -0.000064387 -0.000073387 -0.000139073 + 17 -0.000006134 0.000073688 0.000137198 + 18 0.000011943 0.000047736 -0.000029689 + 19 -0.000419408 -0.000455642 -0.000138962 + 20 -0.000475794 -0.000288619 0.000081611 + 21 0.000092081 0.000512154 -0.000460249 + + Nuclear force contribution to virial = 0.012860306 + Reading points 1 to 11 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 11 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49583709 -648.49571233 0.00000000 + GX1 / ANGSTROM 2.09042292 2.09823392 2.09256482 0.00126428 -0.00000000 + GY1 / ANGSTROM -0.16615235 -0.16303811 -0.16540486 0.00005733 -0.00000000 + GZ1 / ANGSTROM 0.33070783 0.33648653 0.33195500 0.00065078 -0.00000000 + GX2 / ANGSTROM 0.77836618 0.77052980 0.77583770 -0.00170780 -0.00000000 + GY2 / ANGSTROM 2.11023500 2.10550511 2.10882104 -0.00056242 -0.00000000 + GZ2 / ANGSTROM -0.59448556 -0.58843800 -0.59211163 -0.00014161 0.00000000 + GX3 / ANGSTROM 2.82505681 2.82568487 2.82500686 -0.00042437 0.01299167 + GY3 / ANGSTROM 0.97824488 0.98321110 0.97964747 -0.00063122 0.02558238 + GZ3 / ANGSTROM 0.03163430 0.02773806 0.03050414 -0.00063825 0.03537071 + GX4 / ANGSTROM 2.16577037 2.15970958 2.16360324 0.00092434 0.04474022 + GY4 / ANGSTROM 2.12149652 2.12176822 2.12173257 0.00018870 0.04846976 + GZ4 / ANGSTROM -0.43782832 -0.44431930 -0.43885904 -0.00044311 0.05740321 + GX5 / ANGSTROM -3.65213400 -3.65738395 -3.65368596 0.00006387 0.07050007 + GY5 / ANGSTROM 0.92833089 0.95021560 0.93496782 0.00088032 0.07673860 + GZ5 / ANGSTROM -0.02084599 -0.02801447 -0.02285163 -0.00012775 0.09852397 + GX6 / ANGSTROM 0.69020841 0.69716283 0.69195688 -0.00029805 0.11139344 + GY6 / ANGSTROM -0.20442695 -0.20845620 -0.20568082 -0.00051927 0.17933483 + GZ6 / ANGSTROM 0.17255476 0.18340034 0.17584802 -0.00046045 0.19986743 + GX7 / ANGSTROM 0.04638429 0.04622064 0.04612648 0.00225885 0.22026853 + GY7 / ANGSTROM 0.96124487 0.95595883 0.95940766 0.00167569 0.26275313 + GZ7 / ANGSTROM -0.29059309 -0.27150289 -0.28510019 0.00208780 0.26735892 + GX8 / ANGSTROM 0.64873018 0.66662954 0.65412573 0.00093300 0.27246250 + GY8 / ANGSTROM -2.48678216 -2.49635192 -2.48876302 -0.00117193 0.30764589 + GZ8 / ANGSTROM 0.92951809 0.92465158 0.92970268 0.00085759 0.32034606 + GX9 / ANGSTROM -1.92235760 -1.93897432 -1.92721307 0.00076588 0.34008465 + GY9 / ANGSTROM 1.17405186 1.13065570 1.16246283 0.00008817 0.35178974 + GZ9 / ANGSTROM 1.69040472 1.70608533 1.69398548 0.00330936 0.36911202 + GX10 / ANGSTROM -1.32147341 -1.30797623 -1.31725211 -0.00024411 0.42548406 + GY10 / ANGSTROM -1.54321558 -1.55374203 -1.54730878 -0.00007421 0.45521188 + GZ10 / ANGSTROM 0.30103004 0.30240772 0.30105242 0.00046557 0.51774209 + GX11 / ANGSTROM 0.04211082 0.05581774 0.04634606 0.00005874 0.57491696 + GY11 / ANGSTROM -1.49169154 -1.50114947 -1.49447385 0.00067065 0.72935599 + GZ11 / ANGSTROM 0.50545448 0.50683400 0.50651102 -0.00214611 0.85216810 + GX12 / ANGSTROM -2.26168226 -2.26879665 -2.26381857 0.00164162 1.07172117 + GY12 / ANGSTROM 1.05286756 1.03797232 1.04880656 -0.00019263 1.16197320 + GZ12 / ANGSTROM 0.51969428 0.52869351 0.52156180 -0.00342700 1.31573321 + GX13 / ANGSTROM -1.33913910 -1.34073697 -1.33956177 -0.00259342 1.65633288 + GY13 / ANGSTROM 1.02361580 1.01210939 1.01955240 -0.00091923 2.10591008 + GZ13 / ANGSTROM -0.54018370 -0.52427174 -0.53700999 0.00103340 2.13629799 + GX14 / ANGSTROM -1.64518956 -1.63391825 -1.64062660 -0.00056650 2.18425246 + GY14 / ANGSTROM -2.43151868 -2.44271983 -2.43643328 0.00057055 2.37154040 + GZ14 / ANGSTROM 0.56731243 0.56113377 0.56359609 -0.00017884 3.08321762 + GX15 / ANGSTROM 2.57609549 2.58918059 2.58039349 -0.00044795 3.23321371 + GY15 / ANGSTROM -1.06394327 -1.05788916 -1.06246299 0.00028734 3.71908294 + GZ15 / ANGSTROM 0.69389865 0.69910529 0.69395584 0.00019639 3.86766661 + GX16 / ANGSTROM 0.24356165 0.22990890 0.23942243 -0.00012167 4.15030044 + GY16 / ANGSTROM 2.98177846 2.97114203 2.97870215 -0.00013868 4.48963640 + GZ16 / ANGSTROM -0.95258338 -0.95174288 -0.95147681 -0.00026281 4.80822245 + GX17 / ANGSTROM 3.90134907 3.90264489 3.90153234 -0.00001159 4.99291590 + GY17 / ANGSTROM 0.98031937 0.99098569 0.98332762 0.00013925 5.11706726 + GZ17 / ANGSTROM 0.16276642 0.15303763 0.15928862 0.00025927 5.59800500 + GX18 / ANGSTROM 2.72627088 2.71604136 2.72289192 0.00002257 5.62191457 + GY18 / ANGSTROM 3.01934640 3.01889669 3.01954456 0.00009021 6.33792173 + GZ18 / ANGSTROM -0.67560747 -0.69440262 -0.67945897 -0.00005610 6.56405452 + GX19 / ANGSTROM -3.76616369 -3.80165031 -3.77824678 -0.00079257 7.04081962 + GY19 / ANGSTROM -0.05981668 -0.04132172 -0.05491774 -0.00086104 7.12918359 + GZ19 / ANGSTROM -0.47871729 -0.47185368 -0.47369222 -0.00026260 7.26299939 + GX20 / ANGSTROM -4.37309353 -4.38618691 -4.37574482 -0.00089912 7.41189602 + GY20 / ANGSTROM 1.04888283 1.10380361 1.06868823 -0.00054541 7.51992247 + GZ20 / ANGSTROM 0.78798831 0.76854459 0.78247858 0.00015422 8.48350901 + GX21 / ANGSTROM -3.83091392 -3.79996108 -3.82147827 0.00017401 8.66614874 + GY21 / ANGSTROM 1.67581278 1.69112415 1.67846445 0.00096783 9.02591206 + GZ21 / ANGSTROM -0.79959949 -0.82105279 -0.80735922 -0.00086974 11.17401574 + Convergence: 0.00000000 (line search) 0.15543356 0.00441032 (total) + + Geometry written to block 12 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 12 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.954374425 -0.312569895 0.627304043 + 2 C 6.00 1.466120780 3.985094232 -1.118928817 + 3 C 6.00 5.338489276 1.851265423 0.057644462 + 4 C 6.00 4.088617581 4.009493482 -0.829323393 + 5 C 6.00 -6.904465831 1.766833115 -0.043183313 + 6 C 6.00 1.307609006 -0.388680422 0.332304590 + 7 C 6.00 0.087166420 1.813017724 -0.538761281 + 8 O 8.00 1.236118480 -4.703080522 1.756883447 + 9 O 8.00 -3.641904902 2.196736377 3.201168636 + 10 O 8.00 -2.489245730 -2.923989844 0.568906634 + 11 C 6.00 0.087581366 -2.824146289 0.957167109 + 12 C 6.00 -4.277997107 1.981957166 0.985608957 + 13 O 8.00 -2.531404888 1.926674822 -1.014801815 + 14 H 1.00 -3.100334953 -4.604191638 1.065042265 + 15 H 1.00 4.876237001 -2.007764075 1.311386490 + 16 H 1.00 0.452442820 5.628931286 -1.798030597 + 17 H 1.00 7.372827614 1.858219901 0.301011874 + 18 H 1.00 5.145520016 5.706112257 -1.283991362 + 19 H 1.00 -7.139851677 -0.103779482 -0.895148563 + 20 H 1.00 -8.268959326 2.019528070 1.478670214 + 21 H 1.00 -7.221547355 3.171838130 -1.525687821 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631058579 1- 6 2.664241857 1-15 2.047311093 2- 4 2.638551894 2- 7 2.637427886 + ( 1.392296235) ( 1.409856070) ( 1.083390370) ( 1.396261527) ( 1.395666727) + + 2-16 2.047174270 3- 4 2.647043555 3-17 2.048855420 4-18 2.049946582 5-12 2.828962681 + ( 1.083317967) ( 1.400755121) ( 1.084207593) ( 1.084785011) ( 1.497022576) + + 5-19 2.068923095 5-20 2.059547377 5-21 2.066978326 6- 7 2.663777503 6-11 2.794711898 + ( 1.094826949) ( 1.089865533) ( 1.093797822) ( 1.409610345) ( 1.478897842) + + 7-13 2.663915956 8-11 2.342878054 9-12 2.315048184 10-11 2.607825304 10-14 1.855440291 + ( 1.409683611) ( 1.239797670) ( 1.225070737) ( 1.380001716) ( 0.981856715) + + 12-13 2.656178416 + ( 1.405589081) + + Bond angles + + 1- 3- 4 119.64999385 1- 3-17 119.96122933 1- 6- 7 117.88852184 1- 6-11 115.71045039 + + 2- 4- 3 119.90357100 2- 4-18 119.71906876 2- 7- 6 120.86950956 2- 7-13 116.07160360 + + 3- 1- 6 121.47575547 3- 1-15 121.09373214 3- 4-18 120.37654389 4- 2- 7 120.20733381 + + 4- 2-16 121.40817109 4- 3-17 120.38877223 5-12- 9 127.60306562 5-12-13 109.57418248 + + 6- 1-15 117.43030958 6- 7-13 122.96068422 6-11- 8 124.13876289 6-11-10 115.55871744 + + 7- 2-16 118.38421402 7- 6-11 126.39791588 7-13-12 120.84197351 8-11-10 120.29901204 + + 9-12-13 122.82048074 11-10-14 108.68075119 12- 5-19 108.91328951 12- 5-20 109.69709219 + + 12- 5-21 110.58307508 19- 5-20 109.86719284 19- 5-21 107.56459420 20- 5-21 110.17867886 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.22808384 + + + Eigenvalues of metric + + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.741E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43472778. AND WROTE 27171394. INTEGRALS IN 81 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 2.51 SEC + SORT2 READ 27171394. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.41 SEC, REAL TIME: 2.14 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98308 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49521198 2141.447808 -0.23708 0.51303 -0.87302 0 start + 2 0.000D+00 0.257D-03 -648.49577488 2141.487970 -0.23815 0.52496 -0.87726 1 diag + 3 0.513D-03 0.317D-04 -648.49577745 2141.451559 -0.24308 0.51734 -0.87250 2 diag + 4 0.864D-04 0.369D-04 -648.49578199 2141.468671 -0.23943 0.51982 -0.87603 3 diag + 5 0.489D-04 0.120D-04 -648.49578234 2141.471914 -0.24055 0.52226 -0.87591 4 diag + 6 0.168D-04 0.604D-05 -648.49578246 2141.472515 -0.23986 0.52073 -0.87551 5 diag + 7 0.724D-05 0.141D-05 -648.49578246 2141.470301 -0.24025 0.52107 -0.87572 6 diag + 8 0.200D-05 0.466D-06 -648.49578247 2141.470595 -0.24009 0.52092 -0.87557 7 orth + 9 0.744D-06 0.265D-06 -648.49578246 2141.470529 -0.24026 0.52100 -0.87578 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495782464352 + Nuclear energy 778.22808384 + One-electron energy -2427.78323108 + Two-electron energy 1070.73526461 + SCF exchange energy -82.22949642 Factor= 0.2000 + Density functional -69.67589983 B88=-82.68181331 DIRAC=-74.59024776 LYP= -3.26396945 VWN3= -8.07346934 + Virial quotient -1.00563613 + !RKS STATE 1.1 Dipole moment -0.24025573 0.52100419 -0.87578030 + Dipole moment /Debye -0.61062916 1.32417382 -2.22586570 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201761 -19.198938 -19.151139 -19.150791 -10.341545 -10.337167 -10.276152 -10.225877 -10.213849 -10.209829 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207946 -10.205443 -10.198407 -1.123362 -1.113933 -1.039760 -1.030369 -0.882303 -0.792130 -0.786116 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751266 -0.683869 -0.647457 -0.613813 -0.591716 -0.532254 -0.510069 -0.498577 -0.486403 -0.473326 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471122 -0.460009 -0.453705 -0.450285 -0.418181 -0.408883 -0.403755 -0.393471 -0.383419 -0.369099 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363873 -0.325304 -0.313349 -0.288535 -0.284474 -0.273527 -0.260890 -0.064565 -0.019763 + + HOMO 47.1 -0.260890 = -7.0992eV + LUMO 48.1 -0.064565 = -1.7569eV + LUMO-HOMO 0.196324 = 5.3423eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.15 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1159.25 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 + REAL TIME * 1359.12 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1159.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578246 + C 2.0925648216 -0.1654048648 0.3319550028 + C 0.7758377026 2.1088210432 -0.5921116287 + C 2.8250068554 0.9796474697 0.0305041357 + C 2.1636032404 2.1217325701 -0.4388590384 + C -3.6536859582 0.9349678163 -0.0228516251 + C 0.6919568843 -0.2056808211 0.1758480155 + C 0.0461264829 0.9594076593 -0.2851001909 + O 0.6541257273 -2.4887630241 0.9297026792 + O -1.9272130714 1.1624628250 1.6939854844 + O -1.3172521081 -1.5473087847 0.3010524249 + C 0.0463460631 -1.4944738508 0.5065110191 + C -2.2638185694 1.0488065615 0.5215617972 + O -1.3395617737 1.0195524047 -0.5370099921 + H -1.6406265974 -2.4364332809 0.5635960931 + H 2.5803934866 -1.0624629895 0.6939558429 + H 0.2394224288 2.9787021473 -0.9514768132 + H 3.9015323390 0.9833276209 0.1592886233 + H 2.7228919211 3.0195445586 -0.6794589653 + H -3.7782467832 -0.0549177368 -0.4736922182 + H -4.3757448177 1.0686882273 0.7824785769 + H -3.8214782739 1.6784644489 -0.8073592231 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000108078 0.000011119 0.000084760 + 2 -0.000209189 -0.000064936 0.000024819 + 3 -0.000033496 -0.000092409 -0.000145840 + 4 0.000121115 -0.000006653 -0.000058016 + 5 -0.000077820 0.000148320 0.000034490 + 6 -0.000014219 -0.000072495 -0.000023552 + 7 0.000279040 0.000161010 0.000032585 + 8 0.000110411 -0.000121392 0.000097120 + 9 0.000078802 0.000051770 0.000062864 + 10 0.000042703 -0.000037613 0.000118354 + 11 -0.000045937 0.000064522 -0.000347578 + 12 0.000284315 -0.000032537 -0.000314271 + 13 -0.000477223 -0.000092215 0.000454962 + 14 -0.000084658 0.000073254 -0.000010117 + 15 -0.000058730 0.000040674 0.000055862 + 16 -0.000006743 -0.000008944 -0.000005442 + 17 -0.000009828 0.000018900 0.000063997 + 18 -0.000016495 0.000001202 0.000027835 + 19 -0.000079499 0.000028674 -0.000081473 + 20 -0.000033716 -0.000122613 -0.000135839 + 21 0.000123088 0.000052364 0.000064482 + + Nuclear force contribution to virial = -0.000332397 + Reading points 1 to 12 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 12 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49571233 -648.49578246 0.00000000 + GX1 / ANGSTROM 2.09823392 2.09256482 2.09139229 0.00020424 -0.00000000 + GY1 / ANGSTROM -0.16303811 -0.16540486 -0.16586720 0.00002101 -0.00000000 + GZ1 / ANGSTROM 0.33648653 0.33195500 0.33090145 0.00016017 -0.00000000 + GX2 / ANGSTROM 0.77052980 0.77583770 0.77761135 -0.00039531 -0.00000000 + GY2 / ANGSTROM 2.10550511 2.10882104 2.11006472 -0.00012271 -0.00000000 + GZ2 / ANGSTROM -0.58843800 -0.59211163 -0.59279791 0.00004690 -0.00000000 + GX3 / ANGSTROM 2.82568487 2.82500686 2.82517233 -0.00006330 0.01289953 + GY3 / ANGSTROM 0.98321110 0.97964747 0.97880821 -0.00017463 0.02560038 + GZ3 / ANGSTROM 0.02773806 0.03050414 0.03123567 -0.00027560 0.03540989 + GX4 / ANGSTROM 2.15970958 2.16360324 2.16506506 0.00022887 0.04469208 + GY4 / ANGSTROM 2.12176822 2.12173257 2.12195480 -0.00001257 0.04863509 + GZ4 / ANGSTROM -0.44431930 -0.43885904 -0.43735674 -0.00010964 0.05752642 + GX5 / ANGSTROM -3.65738395 -3.65368596 -3.65292204 -0.00014706 0.07025253 + GY5 / ANGSTROM 0.95021560 0.93496782 0.93066598 0.00028028 0.07681064 + GZ5 / ANGSTROM -0.02801447 -0.02285163 -0.02166305 0.00006518 0.09788516 + GX6 / ANGSTROM 0.69716283 0.69195688 0.69080408 -0.00002687 0.11257298 + GY6 / ANGSTROM -0.20845620 -0.20568082 -0.20454748 -0.00013700 0.17945213 + GZ6 / ANGSTROM 0.18340034 0.17584802 0.17434340 -0.00004451 0.20110835 + GX7 / ANGSTROM 0.04622064 0.04612648 0.04645296 0.00052731 0.21761168 + GY7 / ANGSTROM 0.95595883 0.95940766 0.96082002 0.00030426 0.26182786 + GZ7 / ANGSTROM -0.27150289 -0.28510019 -0.28795246 0.00006158 0.26759009 + GX8 / ANGSTROM 0.66662954 0.65412573 0.65007405 0.00020865 0.27245835 + GY8 / ANGSTROM -2.49635192 -2.48876302 -2.48653768 -0.00022940 0.30779379 + GZ8 / ANGSTROM 0.92465158 0.92970268 0.93112754 0.00018353 0.32065602 + GX9 / ANGSTROM -1.93897432 -1.92721307 -1.92469572 0.00014892 0.34027532 + GY9 / ANGSTROM 1.13065570 1.16246283 1.16819088 0.00009783 0.35231081 + GZ9 / ANGSTROM 1.70608533 1.69398548 1.69123033 0.00011880 0.36958890 + GX10 / ANGSTROM -1.30797623 -1.31725211 -1.31996330 0.00008070 0.42579638 + GY10 / ANGSTROM -1.55374203 -1.54730878 -1.54439900 -0.00007108 0.45547253 + GZ10 / ANGSTROM 0.30240772 0.30105242 0.30016425 0.00022366 0.51907489 + GX11 / ANGSTROM 0.05581774 0.04634606 0.04364449 -0.00008681 0.57534813 + GY11 / ANGSTROM -1.50114947 -1.49447385 -1.49218502 0.00012193 0.73084016 + GZ11 / ANGSTROM 0.50683400 0.50651102 0.50648235 -0.00065683 0.85233011 + GX12 / ANGSTROM -2.26879665 -2.26381857 -2.26257475 0.00053728 1.07230308 + GY12 / ANGSTROM 1.03797232 1.04880656 1.05057447 -0.00006149 1.16217052 + GZ12 / ANGSTROM 0.52869351 0.52156180 0.51960207 -0.00059389 1.31601328 + GX13 / ANGSTROM -1.34073697 -1.33956177 -1.33886047 -0.00090182 1.65724524 + GY13 / ANGSTROM 1.01210939 1.01955240 1.02174363 -0.00017426 2.11093192 + GZ13 / ANGSTROM -0.52427174 -0.53700999 -0.54047660 0.00085975 2.13889004 + GX14 / ANGSTROM -1.63391825 -1.64062660 -1.64320936 -0.00015998 2.18528170 + GY14 / ANGSTROM -2.44271983 -2.43643328 -2.43353468 0.00013843 2.36967769 + GZ14 / ANGSTROM 0.56113377 0.56359609 0.56298523 -0.00001912 3.08471810 + GX15 / ANGSTROM 2.58918059 2.58039349 2.57836701 -0.00011098 3.23329195 + GY15 / ANGSTROM -1.05788916 -1.06246299 -1.06372430 0.00007686 3.71797571 + GZ15 / ANGSTROM 0.69910529 0.69395584 0.69221569 0.00010556 3.87677548 + GX16 / ANGSTROM 0.22990890 0.23942243 0.24230922 -0.00001274 4.15505923 + GY16 / ANGSTROM 2.97114203 2.97870215 2.98086645 -0.00001690 4.49857341 + GZ16 / ANGSTROM -0.95174288 -0.95147681 -0.95160163 -0.00001028 4.80995316 + GX17 / ANGSTROM 3.90264489 3.90153234 3.90163531 -0.00001857 4.99556561 + GY17 / ANGSTROM 0.99098569 0.98332762 0.98122924 0.00003571 5.12357134 + GZ17 / ANGSTROM 0.15303763 0.15928862 0.16060726 0.00012094 5.59998722 + GX18 / ANGSTROM 2.71604136 2.72289192 2.72534136 -0.00003117 5.62090544 + GY18 / ANGSTROM 3.01889669 3.01954456 3.01978519 0.00000227 6.33889660 + GZ18 / ANGSTROM -0.69440262 -0.67945897 -0.67567054 0.00005260 6.56625813 + GX19 / ANGSTROM -3.80165031 -3.77824678 -3.77358781 -0.00015023 7.05366676 + GY19 / ANGSTROM -0.04132172 -0.05491774 -0.06018285 0.00005419 7.12661872 + GZ19 / ANGSTROM -0.47185368 -0.47369222 -0.47121068 -0.00015396 7.26447072 + GX20 / ANGSTROM -4.38618691 -4.37574482 -4.37255093 -0.00006371 7.41605181 + GY20 / ANGSTROM 1.10380361 1.06868823 1.06201249 -0.00023170 7.54322146 + GZ20 / ANGSTROM 0.76854459 0.78247858 0.78638279 -0.00025670 8.48653592 + GX21 / ANGSTROM -3.79996108 -3.82147827 -3.82732511 0.00023260 8.67663330 + GY21 / ANGSTROM 1.69112415 1.67846445 1.67294211 0.00009895 9.04148195 + GZ21 / ANGSTROM -0.82105279 -0.80735922 -0.80602843 0.00012185 11.19458139 + Convergence: 0.00000000 (line search) 0.03919112 0.00108222 (total) + + Geometry written to block 13 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 13 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952158662 -0.313443589 0.625313113 + 2 C 6.00 1.469472497 3.987444449 -1.120225698 + 3 C 6.00 5.338801977 1.849679459 0.059026860 + 4 C 6.00 4.091380023 4.009913442 -0.826484453 + 5 C 6.00 -6.903022232 1.758703831 -0.040937231 + 6 C 6.00 1.305430526 -0.386538724 0.329461277 + 7 C 6.00 0.087783376 1.815686693 -0.544151287 + 8 O 8.00 1.228461915 -4.698875224 1.759576042 + 9 O 8.00 -3.637147806 2.207560839 3.195962150 + 10 O 8.00 -2.494369146 -2.918491139 0.567228234 + 11 C 6.00 0.082476132 -2.819821032 0.957112926 + 12 C 6.00 -4.275646639 1.985298036 0.981905612 + 13 O 8.00 -2.530079617 1.930815634 -1.021352752 + 14 H 1.00 -3.105215672 -4.598714079 1.063887902 + 15 H 1.00 4.872407515 -2.010147604 1.308098080 + 16 H 1.00 0.457898060 5.633021217 -1.798266476 + 17 H 1.00 7.373022192 1.854254533 0.303503740 + 18 H 1.00 5.150148777 5.706566987 -1.276832271 + 19 H 1.00 -7.131047487 -0.113729098 -0.890459136 + 20 H 1.00 -8.262923760 2.006912760 1.486048107 + 21 H 1.00 -7.232596279 3.161402424 -1.523172980 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631076039 1- 6 2.664214900 1-15 2.047402691 2- 4 2.638406308 2- 7 2.637699434 + ( 1.392305475) ( 1.409841805) ( 1.083438842) ( 1.396184487) ( 1.395810424) + + 2-16 2.047179776 3- 4 2.647036584 3-17 2.048863530 4-18 2.049984801 5-12 2.828542897 + ( 1.083320880) ( 1.400751432) ( 1.084211884) ( 1.084805236) ( 1.496800436) + + 5-19 2.068740693 5-20 2.059763108 5-21 2.067173242 6- 7 2.663768060 6-11 2.794714088 + ( 1.094730426) ( 1.089979693) ( 1.093900967) ( 1.409605348) ( 1.478899001) + + 7-13 2.663490672 8-11 2.342664108 9-12 2.314979022 10-11 2.608040922 10-14 1.855519720 + ( 1.409458560) ( 1.239684454) ( 1.225034138) ( 1.380115816) ( 0.981898747) + + 12-13 2.657633652 + ( 1.406359159) + + Bond angles + + 1- 3- 4 119.64249532 1- 3-17 119.96113387 1- 6- 7 117.89489284 1- 6-11 115.70079729 + + 2- 4- 3 119.90738630 2- 4-18 119.72495953 2- 7- 6 120.85536887 2- 7-13 116.11225888 + + 3- 1- 6 121.48139917 3- 1-15 121.07857981 3- 4-18 120.36684786 4- 2- 7 120.21489292 + + 4- 2-16 121.40402101 4- 3-17 120.39635973 5-12- 9 127.57052267 5-12-13 109.62613067 + + 6- 1-15 117.43987339 6- 7-13 122.94119907 6-11- 8 124.14124779 6-11-10 115.57724245 + + 7- 2-16 118.38091520 7- 6-11 126.40138084 7-13-12 120.75696726 8-11-10 120.27768242 + + 9-12-13 122.80118466 11-10-14 108.63340890 12- 5-19 108.86800221 12- 5-20 109.60500532 + + 12- 5-21 110.67242194 19- 5-20 109.92107265 19- 5-21 107.58661588 20- 5-21 110.15356397 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.32039646 + + + Eigenvalues of metric + + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473636. AND WROTE 27182285. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.66 SEC + SORT2 READ 27182285. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 2.05 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99362 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49578904 2141.653791 -0.23965 0.51425 -0.87211 0 start + 2 0.000D+00 0.572D-04 -648.49581619 2141.653294 -0.24045 0.51730 -0.87324 1 diag + 3 0.113D-03 0.742D-05 -648.49581616 2141.652986 -0.24109 0.51528 -0.87134 2 diag + 4 0.220D-04 0.108D-04 -648.49581655 2141.653934 -0.24044 0.51589 -0.87288 3 diag + 5 0.133D-04 0.255D-05 -648.49581656 2141.653269 -0.24067 0.51656 -0.87262 4 diag + 6 0.364D-05 0.131D-05 -648.49581657 2141.653470 -0.24060 0.51621 -0.87263 5 diag + 7 0.154D-05 0.297D-06 -648.49581657 2141.653439 -0.24061 0.51628 -0.87267 6 diag + 8 0.418D-06 0.921D-07 -648.49581657 2141.653531 -0.24058 0.51620 -0.87262 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495816570294 + Nuclear energy 778.32039646 + One-electron energy -2427.96718764 + Two-electron energy 1070.82676555 + SCF exchange energy -82.22926943 Factor= 0.2000 + Density functional -69.67579094 B88=-82.68166606 DIRAC=-74.59011309 LYP= -3.26397776 VWN3= -8.07347550 + Virial quotient -1.00563666 + !RKS STATE 1.1 Dipole moment -0.24058443 0.51620251 -0.87261924 + Dipole moment /Debye -0.61146458 1.31196998 -2.21783160 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201797 -19.198869 -19.151311 -19.150856 -10.341573 -10.337208 -10.276091 -10.225853 -10.213806 -10.209829 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207897 -10.205422 -10.198460 -1.123417 -1.113892 -1.039837 -1.030439 -0.882243 -0.792094 -0.786053 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751292 -0.683825 -0.647354 -0.613757 -0.591674 -0.532236 -0.510109 -0.498654 -0.486410 -0.473337 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471158 -0.460034 -0.453728 -0.450243 -0.418196 -0.408941 -0.403794 -0.393499 -0.383362 -0.369149 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363887 -0.325367 -0.313369 -0.288592 -0.284566 -0.273525 -0.260847 -0.064564 -0.019761 + + HOMO 47.1 -0.260847 = -7.0980eV + LUMO 48.1 -0.064564 = -1.7569eV + LUMO-HOMO 0.196283 = 5.3411eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.23 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1256.00 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 + REAL TIME * 1508.14 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1255.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49581657 + C 2.0913922904 -0.1658672035 0.3309014479 + C 0.7776113546 2.1100647245 -0.5927979085 + C 2.8251723294 0.9788082139 0.0312356690 + C 2.1650650614 2.1219548037 -0.4373567363 + C -3.6529220382 0.9306659847 -0.0216630495 + C 0.6908040822 -0.2045474829 0.1743433990 + C 0.0464529621 0.9608200167 -0.2879524595 + O 0.6500740476 -2.4865376766 0.9311275388 + O -1.9246957245 1.1681908832 1.6912303308 + O -1.3199633031 -1.5443989956 0.3001642536 + C 0.0436444893 -1.4921850237 0.5064823468 + C -2.2625747549 1.0505744738 0.5196020711 + O -1.3388604702 1.0217436284 -0.5404765986 + H -1.6432093624 -2.4335346815 0.5629852308 + H 2.5783670102 -1.0637242988 0.6922156911 + H 0.2423092175 2.9808664457 -0.9516016347 + H 3.9016353057 0.9812292386 0.1606072623 + H 2.7253413559 3.0197851914 -0.6756705373 + H -3.7735878067 -0.0601828464 -0.4712106802 + H -4.3725509334 1.0620124930 0.7863827899 + H -3.8273251128 1.6729421114 -0.8060284264 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000032849 0.000016150 0.000020865 + 2 -0.000053945 -0.000023326 0.000031276 + 3 0.000011025 -0.000046311 -0.000096907 + 4 0.000045164 -0.000007530 -0.000043047 + 5 0.000040553 -0.000013691 -0.000155774 + 6 -0.000029297 -0.000018549 0.000024009 + 7 0.000086274 0.000004921 -0.000109455 + 8 0.000022656 -0.000006085 0.000017535 + 9 -0.000093889 0.000060170 0.000162359 + 10 -0.000036582 0.000024851 0.000086551 + 11 -0.000015097 -0.000019986 -0.000143594 + 12 0.000181486 -0.000030490 -0.000044494 + 13 -0.000186745 -0.000054822 0.000138310 + 14 -0.000026432 0.000035594 -0.000013879 + 15 -0.000023431 0.000009561 0.000023641 + 16 -0.000003995 0.000010649 0.000010892 + 17 -0.000004894 0.000005135 0.000048211 + 18 -0.000003081 0.000008479 0.000064507 + 19 0.000079853 0.000072671 -0.000056610 + 20 0.000077167 -0.000061080 0.000016226 + 21 -0.000099639 0.000033689 0.000019378 + + Nuclear force contribution to virial = -0.000433226 + Reading points 1 to 13 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 13 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49578246 -648.49581657 0.00000000 + GX1 / ANGSTROM 2.09256482 2.09139229 2.09141634 0.00006208 -0.00000000 + GY1 / ANGSTROM -0.16540486 -0.16586720 -0.16573582 0.00003052 -0.00000000 + GZ1 / ANGSTROM 0.33195500 0.33090145 0.33124418 0.00003943 -0.00000000 + GX2 / ANGSTROM 0.77583770 0.77761135 0.77728825 -0.00010194 -0.00000000 + GY2 / ANGSTROM 2.10882104 2.11006472 2.10983269 -0.00004408 -0.00000000 + GZ2 / ANGSTROM -0.59211163 -0.59279791 -0.59266510 0.00005910 0.00000000 + GX3 / ANGSTROM 2.82500686 2.82517233 2.82494513 0.00002083 0.01289007 + GY3 / ANGSTROM 0.97964747 0.97880821 0.97919215 -0.00008752 0.02559217 + GZ3 / ANGSTROM 0.03050414 0.03123567 0.03201147 -0.00018313 0.03539647 + GX4 / ANGSTROM 2.16360324 2.16506506 2.16465344 0.00008535 0.04469508 + GY4 / ANGSTROM 2.12173257 2.12195480 2.12213520 -0.00001423 0.04867784 + GZ4 / ANGSTROM -0.43885904 -0.43735674 -0.43681471 -0.00008135 0.05752335 + GX5 / ANGSTROM -3.65368596 -3.65292204 -3.65370264 0.00007663 0.07016746 + GY5 / ANGSTROM 0.93496782 0.93066598 0.93197729 -0.00002587 0.07680355 + GZ5 / ANGSTROM -0.02285163 -0.02166305 -0.02105150 -0.00029437 0.09779543 + GX6 / ANGSTROM 0.69195688 0.69080408 0.69083466 -0.00005536 0.11261840 + GY6 / ANGSTROM -0.20568082 -0.20454748 -0.20476898 -0.00003505 0.17945228 + GZ6 / ANGSTROM 0.17584802 0.17434340 0.17449173 0.00004537 0.20122947 + GX7 / ANGSTROM 0.04612648 0.04645296 0.04629877 0.00016303 0.21748604 + GY7 / ANGSTROM 0.95940766 0.96082002 0.96041022 0.00000930 0.26172159 + GZ7 / ANGSTROM -0.28510019 -0.28795246 -0.28793246 -0.00020684 0.26758619 + GX8 / ANGSTROM 0.65412573 0.65007405 0.65125441 0.00004281 0.27241816 + GY8 / ANGSTROM -2.48876302 -2.48653768 -2.48655743 -0.00001150 0.30777435 + GZ8 / ANGSTROM 0.92970268 0.93112754 0.93173820 0.00003314 0.32065682 + GX9 / ANGSTROM -1.92721307 -1.92469572 -1.92377200 -0.00017742 0.34018547 + GY9 / ANGSTROM 1.16246283 1.16819088 1.16772021 0.00011371 0.35245983 + GZ9 / ANGSTROM 1.69398548 1.69123033 1.68987757 0.00030681 0.36963252 + GX10 / ANGSTROM -1.31725211 -1.31996330 -1.31899052 -0.00006913 0.42571960 + GY10 / ANGSTROM -1.54730878 -1.54439900 -1.54642071 0.00004696 0.45533423 + GZ10 / ANGSTROM 0.30105242 0.30016425 0.29878821 0.00016356 0.51919923 + GX11 / ANGSTROM 0.04634606 0.04364449 0.04443742 -0.00002853 0.57536850 + GY11 / ANGSTROM -1.49447385 -1.49218502 -1.49284407 -0.00003777 0.73051427 + GZ11 / ANGSTROM 0.50651102 0.50648235 0.50637127 -0.00027135 0.85208640 + GX12 / ANGSTROM -2.26381857 -2.26257475 -2.26263962 0.00034296 1.07195468 + GY12 / ANGSTROM 1.04880656 1.05057447 1.05049936 -0.00005762 1.16203352 + GZ12 / ANGSTROM 0.52156180 0.51960207 0.51857391 -0.00008408 1.31585071 + GX13 / ANGSTROM -1.33956177 -1.33886047 -1.33887232 -0.00035290 1.65632949 + GY13 / ANGSTROM 1.01955240 1.02174363 1.02093379 -0.00010360 2.11111472 + GZ13 / ANGSTROM -0.53700999 -0.54047660 -0.54180032 0.00026137 2.13851112 + GX14 / ANGSTROM -1.64062660 -1.64320936 -1.64135825 -0.00004995 2.18504598 + GY14 / ANGSTROM -2.43643328 -2.43353468 -2.43609179 0.00006726 2.36915519 + GZ14 / ANGSTROM 0.56359609 0.56298523 0.56080884 -0.00002623 3.08448056 + GX15 / ANGSTROM 2.58039349 2.57836701 2.57871937 -0.00004428 3.23247254 + GY15 / ANGSTROM -1.06246299 -1.06372430 -1.06363092 0.00001807 3.71679486 + GZ15 / ANGSTROM 0.69395584 0.69221569 0.69206360 0.00004467 3.87677060 + GX16 / ANGSTROM 0.23942243 0.24230922 0.24190119 -0.00000755 4.15579349 + GY16 / ANGSTROM 2.97870215 2.98086645 2.98037319 0.00002012 4.49837119 + GZ16 / ANGSTROM -0.95147681 -0.95160163 -0.95191320 0.00002058 4.80993397 + GX17 / ANGSTROM 3.90153234 3.90163531 3.90137967 -0.00000925 4.99463417 + GY17 / ANGSTROM 0.98332762 0.98122924 0.98188720 0.00000970 5.12416701 + GZ17 / ANGSTROM 0.15928862 0.16060726 0.16160219 0.00009111 5.59904655 + GX18 / ANGSTROM 2.72289192 2.72534136 2.72483603 -0.00000582 5.61986413 + GY18 / ANGSTROM 3.01954456 3.01978519 3.02001040 0.00001602 6.33751656 + GZ18 / ANGSTROM -0.67945897 -0.67567054 -0.67518724 0.00012190 6.56515420 + GX19 / ANGSTROM -3.77824678 -3.77358781 -3.77743293 0.00015090 7.05404110 + GY19 / ANGSTROM -0.05491774 -0.06018285 -0.06027348 0.00013733 7.12536930 + GZ19 / ANGSTROM -0.47369222 -0.47121068 -0.46676837 -0.00010698 7.26387954 + GX20 / ANGSTROM -4.37574482 -4.37255093 -4.37246212 0.00014582 7.41530621 + GY20 / ANGSTROM 1.06868823 1.06201249 1.06815892 -0.00011542 7.53668917 + GZ20 / ANGSTROM 0.78247858 0.78638279 0.78707732 0.00003066 8.48725192 + GX21 / ANGSTROM -3.82147827 -3.82732511 -3.82655427 -0.00018829 8.67339104 + GY21 / ANGSTROM 1.67846445 1.67294211 1.67187258 0.00006366 9.04122284 + GZ21 / ANGSTROM -0.80735922 -0.80602843 -0.80799559 0.00003662 11.19486437 + Convergence: 0.00000000 (line search) 0.02039859 0.00052803 (total) + + Geometry written to block 14 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 14 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952204114 -0.313195319 0.625960787 + 2 C 6.00 1.468861913 3.987005972 -1.119974719 + 3 C 6.00 5.338372628 1.850404995 0.060492911 + 4 C 6.00 4.090602176 4.010254342 -0.825460163 + 5 C 6.00 -6.904497347 1.761181833 -0.039781569 + 6 C 6.00 1.305488308 -0.386957287 0.329741590 + 7 C 6.00 0.087491986 1.814912289 -0.544113495 + 8 O 8.00 1.230692479 -4.698912561 1.760730015 + 9 O 8.00 -3.635402223 2.206671392 3.193405796 + 10 O 8.00 -2.492530851 -2.922311623 0.564627894 + 11 C 6.00 0.083974553 -2.821066458 0.956903016 + 12 C 6.00 -4.275769219 1.985156090 0.979962669 + 13 O 8.00 -2.530102007 1.929285257 -1.023854216 + 14 H 1.00 -3.101717585 -4.603546310 1.059775118 + 15 H 1.00 4.873073373 -2.009971151 1.307810663 + 16 H 1.00 0.457126998 5.632089101 -1.798855258 + 17 H 1.00 7.372539110 1.855497907 0.305383882 + 18 H 1.00 5.149193846 5.706992574 -1.275918976 + 19 H 1.00 -7.138313712 -0.113900362 -0.882064380 + 20 H 1.00 -8.262755927 2.018527824 1.487360578 + 21 H 1.00 -7.231139598 3.159381311 -1.526890385 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631042262 1- 6 2.664261849 1-15 2.047429527 2- 4 2.638333057 2- 7 2.637762307 + ( 1.392287601) ( 1.409866649) ( 1.083453043) ( 1.396145724) ( 1.395843696) + + 2-16 2.047140646 3- 4 2.647034785 3-17 2.048860855 4-18 2.049987827 5-12 2.828472087 + ( 1.083300173) ( 1.400750480) ( 1.084210469) ( 1.084806837) ( 1.496762965) + + 5-19 2.068826640 5-20 2.059916616 5-21 2.067159784 6- 7 2.663713082 6-11 2.794694037 + ( 1.094775907) ( 1.090060926) ( 1.093893845) ( 1.409576254) ( 1.478888391) + + 7-13 2.663649873 8-11 2.342521255 9-12 2.314836797 10-11 2.608162275 10-14 1.855486277 + ( 1.409542806) ( 1.239608860) ( 1.224958876) ( 1.380180033) ( 0.981881049) + + 12-13 2.658149295 + ( 1.406632025) + + Bond angles + + 1- 3- 4 119.64135652 1- 3-17 119.96219192 1- 6- 7 117.89370226 1- 6-11 115.68146837 + + 2- 4- 3 119.90685869 2- 4-18 119.72950351 2- 7- 6 120.85361247 2- 7-13 116.10115357 + + 3- 1- 6 121.48351507 3- 1-15 121.07179716 3- 4-18 120.36290005 4- 2- 7 120.21740376 + + 4- 2-16 121.40258021 4- 3-17 120.39642698 5-12- 9 127.54716401 5-12-13 109.68817524 + + 6- 1-15 117.44449588 6- 7-13 122.95144379 6-11- 8 124.14211639 6-11-10 115.58412887 + + 7- 2-16 118.37981399 7- 6-11 126.42174360 7-13-12 120.69706558 8-11-10 120.26984551 + + 9-12-13 122.76250079 11-10-14 108.62475081 12- 5-19 108.88014802 12- 5-20 109.61125994 + + 12- 5-21 110.65004214 19- 5-20 109.90975696 19- 5-21 107.59557002 20- 5-21 110.15986218 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.29151222 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473312. AND WROTE 27179716. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.97 SEC + SORT2 READ 27179716. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.41 SEC, REAL TIME: 2.15 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99398 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49583239 2141.598507 -0.24213 0.51683 -0.87200 0 start + 2 0.000D+00 0.287D-04 -648.49583941 2141.595614 -0.24217 0.51647 -0.87250 1 diag + 3 0.542D-04 0.386D-05 -648.49583935 2141.601036 -0.24130 0.51573 -0.87174 2 diag + 4 0.115D-04 0.700D-05 -648.49583950 2141.597231 -0.24222 0.51657 -0.87232 3 diag + 5 0.751D-05 0.979D-06 -648.49583950 2141.597266 -0.24190 0.51630 -0.87219 4 diag + 6 0.157D-05 0.592D-06 -648.49583950 2141.597261 -0.24202 0.51637 -0.87228 5 diag + 7 0.616D-06 0.103D-06 -648.49583950 2141.597415 -0.24198 0.51637 -0.87220 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495839501069 + Nuclear energy 778.29151222 + One-electron energy -2427.91034063 + Two-electron energy 1070.79870752 + SCF exchange energy -82.22913950 Factor= 0.2000 + Density functional -69.67571861 B88=-82.68159713 DIRAC=-74.58998869 LYP= -3.26396289 VWN3= -8.07347180 + Virial quotient -1.00563698 + !RKS STATE 1.1 Dipole moment -0.24198219 0.51636831 -0.87219945 + Dipole moment /Debye -0.61501711 1.31239138 -2.21676469 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201747 -19.198872 -19.151335 -19.150835 -10.341547 -10.337203 -10.276067 -10.225838 -10.213791 -10.209799 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207881 -10.205406 -10.198544 -1.123387 -1.113899 -1.039832 -1.030430 -0.882219 -0.792067 -0.786018 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751324 -0.683782 -0.647290 -0.613734 -0.591631 -0.532217 -0.510076 -0.498700 -0.486373 -0.473318 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471139 -0.460047 -0.453730 -0.450233 -0.418241 -0.408948 -0.403809 -0.393500 -0.383341 -0.369172 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363906 -0.325334 -0.313360 -0.288576 -0.284567 -0.273505 -0.260861 -0.064541 -0.019760 + + HOMO 47.1 -0.260861 = -7.0984eV + LUMO 48.1 -0.064541 = -1.7563eV + LUMO-HOMO 0.196320 = 5.3421eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.22 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1350.23 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 + REAL TIME * 1618.12 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1350.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49583950 + C 2.0914163426 -0.1657358246 0.3312441822 + C 0.7772882474 2.1098326924 -0.5926650962 + C 2.8249451276 0.9791921505 0.0320114696 + C 2.1646534428 2.1221352002 -0.4368147054 + C -3.6537026355 0.9319772871 -0.0210514995 + C 0.6908346591 -0.2047689772 0.1744917344 + C 0.0462987651 0.9604102199 -0.2879324604 + O 0.6512544110 -2.4865574344 0.9317381954 + O -1.9237720019 1.1677202082 1.6898775664 + O -1.3189905191 -1.5464207086 0.2987882133 + C 0.0444374196 -1.4928440746 0.5063712675 + C -2.2626396216 1.0504993589 0.5185739098 + O -1.3388723183 1.0209337878 -0.5418003164 + H -1.6413582545 -2.4360917879 0.5608088394 + H 2.5787193670 -1.0636309236 0.6920635964 + H 0.2419011890 2.9803731911 -0.9519132047 + H 3.9013796692 0.9818872040 0.1616021902 + H 2.7248360279 3.0200104019 -0.6751872428 + H -3.7774329273 -0.0602734758 -0.4667683665 + H -4.3724621199 1.0681589203 0.7870773196 + H -3.8265542702 1.6718725845 -0.8079955922 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000017081 0.000002632 0.000011117 + 2 -0.000028872 0.000007681 0.000007631 + 3 0.000012941 -0.000047102 -0.000071844 + 4 0.000010167 -0.000015297 -0.000059133 + 5 -0.000006338 -0.000041432 -0.000049867 + 6 -0.000079122 0.000002919 0.000022849 + 7 0.000069396 0.000004476 0.000024682 + 8 -0.000049397 0.000078945 -0.000008195 + 9 -0.000052199 0.000074371 0.000080328 + 10 -0.000082711 -0.000041519 0.000110908 + 11 0.000125919 -0.000074069 -0.000098827 + 12 0.000103205 -0.000026866 0.000020417 + 13 0.000074469 -0.000012446 -0.000089590 + 14 0.000000607 0.000041622 -0.000047170 + 15 0.000000628 -0.000004611 -0.000000514 + 16 -0.000002327 -0.000010899 0.000024727 + 17 -0.000006571 0.000007153 0.000052104 + 18 0.000005515 0.000001606 0.000058348 + 19 0.000027310 0.000065745 -0.000026744 + 20 -0.000050395 -0.000066668 -0.000014785 + 21 -0.000089306 0.000053761 0.000053558 + + Nuclear force contribution to virial = 0.000440539 + Reading points 1 to 14 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 14 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49581657 -648.49583950 0.00000000 + GX1 / ANGSTROM 2.09139229 2.09141634 2.09210257 0.00003228 -0.00000000 + GY1 / ANGSTROM -0.16586720 -0.16573582 -0.16485548 0.00000497 -0.00000000 + GZ1 / ANGSTROM 0.33090145 0.33124418 0.33271893 0.00002101 -0.00000000 + GX2 / ANGSTROM 0.77761135 0.77728825 0.77543618 -0.00005456 -0.00000000 + GY2 / ANGSTROM 2.11006472 2.10983269 2.10886084 0.00001451 0.00000000 + GZ2 / ANGSTROM -0.59279791 -0.59266510 -0.59173648 0.00001442 0.00000000 + GX3 / ANGSTROM 2.82517233 2.82494513 2.82427976 0.00002446 0.01285989 + GY3 / ANGSTROM 0.97880821 0.97919215 0.98088911 -0.00008901 0.02558639 + GZ3 / ANGSTROM 0.03123567 0.03201147 0.03345997 -0.00013577 0.03540175 + GX4 / ANGSTROM 2.16506506 2.16465344 2.16270628 0.00001921 0.04468785 + GY4 / ANGSTROM 2.12195480 2.12213520 2.12293048 -0.00002891 0.04866357 + GZ4 / ANGSTROM -0.43735674 -0.43681471 -0.43577501 -0.00011174 0.05750826 + GX5 / ANGSTROM -3.65292204 -3.65370264 -3.65526062 -0.00001198 0.07016795 + GY5 / ANGSTROM 0.93066598 0.93197729 0.93697167 -0.00007830 0.07678322 + GZ5 / ANGSTROM -0.02166305 -0.02105150 -0.02049604 -0.00009423 0.09784837 + GX6 / ANGSTROM 0.69080408 0.69083466 0.69150276 -0.00014952 0.11263306 + GY6 / ANGSTROM -0.20454748 -0.20476898 -0.20558990 0.00000552 0.17943889 + GZ6 / ANGSTROM 0.17434340 0.17449173 0.17597220 0.00004318 0.20115161 + GX7 / ANGSTROM 0.04645296 0.04629877 0.04561309 0.00013114 0.21752138 + GY7 / ANGSTROM 0.96082002 0.96041022 0.95894991 0.00000846 0.26167091 + GZ7 / ANGSTROM -0.28795246 -0.28793246 -0.28581808 0.00004664 0.26759690 + GX8 / ANGSTROM 0.65007405 0.65125441 0.65475824 -0.00009335 0.27242197 + GY8 / ANGSTROM -2.48653768 -2.48655743 -2.48767519 0.00014918 0.30771741 + GZ8 / ANGSTROM 0.93112754 0.93173820 0.93242300 -0.00001549 0.32066353 + GX9 / ANGSTROM -1.92469572 -1.92377200 -1.92288588 -0.00009864 0.34007312 + GY9 / ANGSTROM 1.16819088 1.16772021 1.16015347 0.00014054 0.35236012 + GZ9 / ANGSTROM 1.69123033 1.68987757 1.68859252 0.00015180 0.36968697 + GX10 / ANGSTROM -1.31996330 -1.31899052 -1.31583314 -0.00015630 0.42570721 + GY10 / ANGSTROM -1.54439900 -1.54642071 -1.55132345 -0.00007846 0.45508561 + GZ10 / ANGSTROM 0.30016425 0.29878821 0.29477714 0.00020959 0.51916941 + GX11 / ANGSTROM 0.04364449 0.04443742 0.04702831 0.00023795 0.57539709 + GY11 / ANGSTROM -1.49218502 -1.49284407 -1.49511237 -0.00013997 0.73040633 + GZ11 / ANGSTROM 0.50648235 0.50637127 0.50593146 -0.00018676 0.85192973 + GX12 / ANGSTROM -2.26257475 -2.26263962 -2.26325228 0.00019503 1.07178984 + GY12 / ANGSTROM 1.05057447 1.05049936 1.04780610 -0.00005077 1.16200983 + GZ12 / ANGSTROM 0.51960207 0.51857391 0.51742621 0.00003858 1.31582957 + GX13 / ANGSTROM -1.33886047 -1.33887232 -1.33938128 0.00014073 1.65581704 + GY13 / ANGSTROM 1.02174363 1.02093379 1.01748208 -0.00002352 2.11093284 + GZ13 / ANGSTROM -0.54047660 -0.54180032 -0.54306329 -0.00016930 2.13833591 + GX14 / ANGSTROM -1.64320936 -1.64135825 -1.63697539 0.00000115 2.18487008 + GY14 / ANGSTROM -2.43353468 -2.43609179 -2.44197754 0.00007865 2.36949748 + GZ14 / ANGSTROM 0.56298523 0.56080884 0.55485382 -0.00008914 3.08456418 + GX15 / ANGSTROM 2.57836701 2.57871937 2.58067301 0.00000119 3.23238660 + GY15 / ANGSTROM -1.06372430 -1.06363092 -1.06255655 -0.00000871 3.71628834 + GZ15 / ANGSTROM 0.69221569 0.69206360 0.69231304 -0.00000097 3.87598581 + GX16 / ANGSTROM 0.24230922 0.24190119 0.23940006 -0.00000440 4.15600351 + GY16 / ANGSTROM 2.98086645 2.98037319 2.97808824 -0.00002060 4.49753449 + GZ16 / ANGSTROM -0.95160163 -0.95191320 -0.95314023 0.00004673 4.81007232 + GX17 / ANGSTROM 3.90163531 3.90137967 3.90078528 -0.00001242 4.99487328 + GY17 / ANGSTROM 0.98122924 0.98188720 0.98468400 0.00001352 5.12438121 + GZ17 / ANGSTROM 0.16060726 0.16160219 0.16240288 0.00009846 5.59911505 + GX18 / ANGSTROM 2.72534136 2.72483603 2.72196849 0.00001042 5.61977129 + GY18 / ANGSTROM 3.01978519 3.02001040 3.02111966 0.00000304 6.33696006 + GZ18 / ANGSTROM -0.67567054 -0.67518724 -0.67512551 0.00011026 6.56428357 + GX19 / ANGSTROM -3.77358781 -3.77743293 -3.78995972 0.00005161 7.05359167 + GY19 / ANGSTROM -0.06018285 -0.06027348 -0.05991229 0.00012424 7.12550696 + GZ19 / ANGSTROM -0.47121068 -0.46676837 -0.45345461 -0.00005054 7.26393705 + GX20 / ANGSTROM -4.37255093 -4.37246212 -4.37121791 -0.00009523 7.41492558 + GY20 / ANGSTROM 1.06201249 1.06815892 1.09111202 -0.00012598 7.53339686 + GZ20 / ANGSTROM 0.78638279 0.78707732 0.78730300 -0.00002794 8.48803061 + GX21 / ANGSTROM -3.82732511 -3.82655427 -3.81930781 -0.00016876 8.67204739 + GY21 / ANGSTROM 1.67294211 1.67187258 1.66863520 0.00010159 9.04191904 + GZ21 / ANGSTROM -0.80602843 -0.80799559 -0.81704493 0.00010121 11.19499733 + Convergence: 0.00000000 (line search) 0.06941837 0.00040970 (total) + + Geometry written to block 15 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 15 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953500900 -0.311531714 0.628747660 + 2 C 6.00 1.465362014 3.985169442 -1.118219882 + 3 C 6.00 5.337115266 1.853611774 0.063230188 + 4 C 6.00 4.086922578 4.011757202 -0.823495422 + 5 C 6.00 -6.907441516 1.770619851 -0.038731896 + 6 C 6.00 1.306750836 -0.388508601 0.332539262 + 7 C 6.00 0.086196245 1.812152700 -0.540117898 + 8 O 8.00 1.237313748 -4.701024820 1.762024103 + 9 O 8.00 -3.633727697 2.192372331 3.190977406 + 10 O 8.00 -2.486564266 -2.931576461 0.557048067 + 11 C 6.00 0.088870629 -2.825352913 0.956071907 + 12 C 6.00 -4.276926980 1.980066571 0.977793822 + 13 O 8.00 -2.531063807 1.922762469 -1.026240884 + 14 H 1.00 -3.093435169 -4.614668776 1.048521759 + 15 H 1.00 4.876765222 -2.007940871 1.308282052 + 16 H 1.00 0.452400552 5.627771164 -1.801173998 + 17 H 1.00 7.371415879 1.860783080 0.306896968 + 18 H 1.00 5.143774985 5.709088762 -1.275802320 + 19 H 1.00 -7.161985925 -0.113217819 -0.856905028 + 20 H 1.00 -8.260404710 2.061902895 1.487787058 + 21 H 1.00 -7.217445769 3.153263548 -1.543991163 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.630977964 1- 6 2.664385625 1-15 2.047434499 2- 4 2.638209470 2- 7 2.637859338 + ( 1.392253576) ( 1.409932149) ( 1.083455674) ( 1.396080324) ( 1.395895042) + + 2-16 2.047109588 3- 4 2.647046609 3-17 2.048854292 4-18 2.049988528 5-12 2.827861239 + ( 1.083283738) ( 1.400756737) ( 1.084206996) ( 1.084807208) ( 1.496439718) + + 5-19 2.069551762 5-20 2.060489100 5-21 2.067271558 6- 7 2.663492855 6-11 2.794679832 + ( 1.095159625) ( 1.090363871) ( 1.093952993) ( 1.409459715) ( 1.478880874) + + 7-13 2.664319848 8-11 2.342354722 9-12 2.314510883 10-11 2.608326737 10-14 1.855434834 + ( 1.409897341) ( 1.239520734) ( 1.224786409) ( 1.380267063) ( 0.981853827) + + 12-13 2.658472697 + ( 1.406803162) + + Bond angles + + 1- 3- 4 119.64163059 1- 3-17 119.96528949 1- 6- 7 117.88989298 1- 6-11 115.67642159 + + 2- 4- 3 119.90231327 2- 4-18 119.73459740 2- 7- 6 120.85355719 2- 7-13 116.06653397 + + 3- 1- 6 121.48612869 3- 1-15 121.06742949 3- 4-18 120.36257194 4- 2- 7 120.22221913 + + 4- 2-16 121.39168842 4- 3-17 120.39297703 5-12- 9 127.51937741 5-12-13 109.77409990 + + 6- 1-15 117.44600811 6- 7-13 122.97273430 6-11- 8 124.14837374 6-11-10 115.57346110 + + 7- 2-16 118.38566863 7- 6-11 126.42995085 7-13-12 120.56201799 8-11-10 120.27413937 + + 9-12-13 122.70433226 11-10-14 108.62500510 12- 5-19 108.90149460 12- 5-20 109.51269649 + + 12- 5-21 110.59124779 19- 5-20 109.92602075 19- 5-21 107.60796539 20- 5-21 110.26899592 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.26724252 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473098. AND WROTE 27173185. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.59 SEC + SORT2 READ 27173185. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 2.02 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99128 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49569108 2141.557288 -0.24452 0.52292 -0.87238 0 start + 2 0.000D+00 0.980D-04 -648.49577485 2141.553335 -0.24586 0.51981 -0.87387 1 diag + 3 0.186D-03 0.116D-04 -648.49577491 2141.566642 -0.24292 0.52142 -0.87186 2 diag + 4 0.337D-04 0.172D-04 -648.49577587 2141.555509 -0.24576 0.52175 -0.87355 3 diag + 5 0.200D-04 0.341D-05 -648.49577590 2141.556638 -0.24480 0.52039 -0.87297 4 diag + 6 0.545D-05 0.188D-05 -648.49577591 2141.557000 -0.24516 0.52098 -0.87333 5 diag + 7 0.230D-05 0.398D-06 -648.49577591 2141.556948 -0.24511 0.52092 -0.87319 6 diag + 8 0.634D-06 0.192D-06 -648.49577591 2141.556825 -0.24515 0.52099 -0.87332 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495775911663 + Nuclear energy 778.26724252 + One-electron energy -2427.86577457 + Two-electron energy 1070.77841226 + SCF exchange energy -82.22912839 Factor= 0.2000 + Density functional -69.67565612 B88=-82.68152976 DIRAC=-74.58995556 LYP= -3.26395434 VWN3= -8.07344861 + Virial quotient -1.00563589 + !RKS STATE 1.1 Dipole moment -0.24515108 0.52098809 -0.87332203 + Dipole moment /Debye -0.62307108 1.32413292 -2.21961780 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201606 -19.198926 -19.151221 -19.150786 -10.341457 -10.337097 -10.275973 -10.225787 -10.213747 -10.209739 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207861 -10.205363 -10.198679 -1.123295 -1.113924 -1.039779 -1.030369 -0.882177 -0.792028 -0.785964 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751379 -0.683690 -0.647136 -0.613673 -0.591501 -0.532155 -0.509984 -0.498721 -0.486319 -0.473253 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471069 -0.460067 -0.453699 -0.450192 -0.418303 -0.408949 -0.403825 -0.393425 -0.383277 -0.369153 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363944 -0.325231 -0.313318 -0.288512 -0.284508 -0.273439 -0.260910 -0.064471 -0.019755 + + HOMO 47.1 -0.260910 = -7.0997eV + LUMO 48.1 -0.064471 = -1.7543eV + LUMO-HOMO 0.196439 = 5.3454eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.18 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1447.22 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 + REAL TIME * 1722.37 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1447.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49577591 + C 2.0921025723 -0.1648554829 0.3327189319 + C 0.7754361810 2.1088608430 -0.5917364763 + C 2.8242797605 0.9808891053 0.0334599743 + C 2.1627062833 2.1229304795 -0.4357750091 + C -3.6552606228 0.9369716708 -0.0204960364 + C 0.6915027605 -0.2055898969 0.1759721983 + C 0.0456130882 0.9589499082 -0.2858180818 + O 0.6547582358 -2.4876751935 0.9324229971 + O -1.9228858811 1.1601534714 1.6885925176 + O -1.3158331385 -1.5513234496 0.2947771413 + C 0.0470283112 -1.4951123690 0.5059314632 + C -2.2632522822 1.0478061016 0.5174262057 + O -1.3393812810 1.0174820770 -0.5430632866 + H -1.6369753888 -2.4419775431 0.5548538180 + H 2.5806730092 -1.0625565462 0.6923130448 + H 0.2394000613 2.9780882372 -0.9531402293 + H 3.9007852810 0.9846839970 0.1624028812 + H 2.7219684902 3.0211196571 -0.6751255111 + H -3.7899597225 -0.0599122895 -0.4534546112 + H -4.3712179097 1.0911120190 0.7873030030 + H -3.8193078080 1.6686352037 -0.8170449346 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000047421 0.000031544 0.000032418 + 2 0.000019214 0.000011088 -0.000037447 + 3 0.000001753 -0.000070614 -0.000059527 + 4 -0.000037529 0.000002974 -0.000083223 + 5 -0.000008777 0.000068945 0.000036980 + 6 -0.000151078 0.000016606 -0.000016000 + 7 0.000035587 0.000108523 0.000578133 + 8 -0.000113619 0.000169614 -0.000022219 + 9 -0.000090530 0.000009247 -0.000402638 + 10 -0.000126588 -0.000089636 0.000121214 + 11 0.000314342 -0.000169518 -0.000118661 + 12 -0.000318247 -0.000102680 0.000154204 + 13 0.000105334 -0.000096212 -0.000254866 + 14 0.000003146 0.000048427 -0.000064849 + 15 0.000019805 -0.000017643 -0.000047172 + 16 0.000038330 -0.000027806 -0.000040022 + 17 -0.000007889 0.000009966 0.000033142 + 18 0.000012734 -0.000000593 0.000059058 + 19 0.000056237 -0.000149960 -0.000149632 + 20 0.000032472 0.000023205 0.000341878 + 21 0.000167883 0.000224521 -0.000060771 + + Nuclear force contribution to virial = -0.000501876 + Reading points 1 to 15 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 15 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49583950 -648.49577591 0.00000000 + GX1 / ANGSTROM 2.09141634 2.09210257 2.09192586 0.00008961 -0.00000000 + GY1 / ANGSTROM -0.16573582 -0.16485548 -0.16485806 0.00005961 -0.00000000 + GZ1 / ANGSTROM 0.33124418 0.33271893 0.33261318 0.00006126 -0.00000000 + GX2 / ANGSTROM 0.77728825 0.77543618 0.77592414 0.00003631 -0.00000000 + GY2 / ANGSTROM 2.10983269 2.10886084 2.10934574 0.00002095 0.00000000 + GZ2 / ANGSTROM -0.59266510 -0.59173648 -0.59172104 -0.00007076 0.00000000 + GX3 / ANGSTROM 2.82494513 2.82427976 2.82443091 0.00000331 0.01283730 + GY3 / ANGSTROM 0.97919215 0.98088911 0.98079320 -0.00013344 0.02558270 + GZ3 / ANGSTROM 0.03201147 0.03345997 0.03369326 -0.00011249 0.03542430 + GX4 / ANGSTROM 2.16465344 2.16270628 2.16318645 -0.00007092 0.04470448 + GY4 / ANGSTROM 2.12213520 2.12293048 2.12302225 0.00000562 0.04862429 + GZ4 / ANGSTROM -0.43681471 -0.43577501 -0.43555788 -0.00015727 0.05747607 + GX5 / ANGSTROM -3.65370264 -3.65526062 -3.65467297 -0.00001659 0.07026922 + GY5 / ANGSTROM 0.93197729 0.93697167 0.93563726 0.00013029 0.07674860 + GZ5 / ANGSTROM -0.02105150 -0.02049604 -0.01981373 0.00006988 0.09806014 + GX6 / ANGSTROM 0.69083466 0.69150276 0.69139187 -0.00028550 0.11256305 + GY6 / ANGSTROM -0.20476898 -0.20558990 -0.20518184 0.00003138 0.17942127 + GZ6 / ANGSTROM 0.17449173 0.17597220 0.17561022 -0.00003024 0.20082931 + GX7 / ANGSTROM 0.04629877 0.04561309 0.04577204 0.00006725 0.21773024 + GY7 / ANGSTROM 0.96041022 0.95894991 0.95952400 0.00020508 0.26156503 + GZ7 / ANGSTROM -0.28793246 -0.28581808 -0.28621077 0.00109251 0.26760992 + GX8 / ANGSTROM 0.65125441 0.65475824 0.65321220 -0.00021471 0.27242598 + GY8 / ANGSTROM -2.48655743 -2.48767519 -2.48732198 0.00032052 0.30753182 + GZ8 / ANGSTROM 0.93173820 0.93242300 0.93217942 -0.00004199 0.32064724 + GX9 / ANGSTROM -1.92377200 -1.92288588 -1.92170210 -0.00017108 0.33983268 + GY9 / ANGSTROM 1.16772021 1.16015347 1.16081718 0.00001748 0.35194441 + GZ9 / ANGSTROM 1.68987757 1.68859252 1.68898357 -0.00076088 0.36970830 + GX10 / ANGSTROM -1.31899052 -1.31583314 -1.31659697 -0.00023922 0.42565340 + GY10 / ANGSTROM -1.54642071 -1.55132345 -1.54990621 -0.00016939 0.45426372 + GZ10 / ANGSTROM 0.29878821 0.29477714 0.29361409 0.00022906 0.51916749 + GX11 / ANGSTROM 0.04443742 0.04702831 0.04612938 0.00059402 0.57545466 + GY11 / ANGSTROM -1.49284407 -1.49511237 -1.49438018 -0.00032034 0.73046168 + GZ11 / ANGSTROM 0.50637127 0.50593146 0.50543828 -0.00022424 0.85182742 + GX12 / ANGSTROM -2.26263962 -2.26325228 -2.26255910 -0.00060140 1.07199733 + GY12 / ANGSTROM 1.05049936 1.04780610 1.04797530 -0.00019404 1.16200724 + GZ12 / ANGSTROM 0.51857391 0.51742621 0.51790023 0.00029140 1.31584337 + GX13 / ANGSTROM -1.33887232 -1.33938128 -1.33922515 0.00019905 1.65545323 + GY13 / ANGSTROM 1.02093379 1.01748208 1.01829039 -0.00018181 2.11005620 + GZ13 / ANGSTROM -0.54180032 -0.54306329 -0.54312899 -0.00048163 2.13752857 + GX14 / ANGSTROM -1.64135825 -1.63697539 -1.63821482 0.00000594 2.18423051 + GY14 / ANGSTROM -2.43609179 -2.44197754 -2.44040057 0.00009151 2.37128223 + GZ14 / ANGSTROM 0.56080884 0.55485382 0.55384729 -0.00012255 3.08449247 + GX15 / ANGSTROM 2.57871937 2.58067301 2.58014233 0.00003743 3.23172934 + GY15 / ANGSTROM -1.06363092 -1.06255655 -1.06276212 -0.00003334 3.71469414 + GZ15 / ANGSTROM 0.69206360 0.69231304 0.69218603 -0.00008914 3.87311902 + GX16 / ANGSTROM 0.24190119 0.23940006 0.24007975 0.00007243 4.15590348 + GY16 / ANGSTROM 2.98037319 2.97808824 2.97883344 -0.00005255 4.49782144 + GZ16 / ANGSTROM -0.95191320 -0.95314023 -0.95285055 -0.00007563 4.81001525 + GX17 / ANGSTROM 3.90137967 3.90078528 3.90093192 -0.00001491 4.99527754 + GY17 / ANGSTROM 0.98188720 0.98468400 0.98424514 0.00001883 5.12453642 + GZ17 / ANGSTROM 0.16160219 0.16240288 0.16272583 0.00006263 5.59991245 + GX18 / ANGSTROM 2.72483603 2.72196849 2.72266132 0.00002406 5.61976806 + GY18 / ANGSTROM 3.02001040 3.02111966 3.02107478 -0.00000112 6.33606243 + GZ18 / ANGSTROM -0.67518724 -0.67512551 -0.67496067 0.00011160 6.56266279 + GX19 / ANGSTROM -3.77743293 -3.78995972 -3.78949944 0.00010627 7.05144240 + GY19 / ANGSTROM -0.06027348 -0.05991229 -0.06224254 -0.00028338 7.12640059 + GZ19 / ANGSTROM -0.46676837 -0.45345461 -0.45012253 -0.00028276 7.26442822 + GX20 / ANGSTROM -4.37246212 -4.37121791 -4.37167664 0.00006136 7.41510850 + GY20 / ANGSTROM 1.06815892 1.09111202 1.09146981 0.00004385 7.53701317 + GZ20 / ANGSTROM 0.78707732 0.78730300 0.78652097 0.00064606 8.48937393 + GX21 / ANGSTROM -3.82655427 -3.81930781 -3.81946099 0.00031725 8.67281056 + GY21 / ANGSTROM 1.67187258 1.66863520 1.66470502 0.00042428 9.04258909 + GZ21 / ANGSTROM -0.80799559 -0.81704493 -0.81842621 -0.00011484 11.19341654 + Convergence: 0.00000000 (line search) 0.01441570 0.00113173 (total) + + Geometry written to block 16 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 16 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953166958 -0.311536590 0.628547812 + 2 C 6.00 1.466284129 3.986085756 -1.118190717 + 3 C 6.00 5.337400900 1.853430538 0.063671029 + 4 C 6.00 4.087829953 4.011930616 -0.823085104 + 5 C 6.00 -6.906331007 1.768098182 -0.037442514 + 6 C 6.00 1.306541292 -0.387737491 0.331855213 + 7 C 6.00 0.086496615 1.813237572 -0.540859964 + 8 O 8.00 1.234392156 -4.700357345 1.761563809 + 9 O 8.00 -3.631490670 2.193626562 3.191716396 + 10 O 8.00 -2.488007696 -2.928898264 0.554850211 + 11 C 6.00 0.087171899 -2.823969268 0.955139922 + 12 C 6.00 -4.275617060 1.980386316 0.978689605 + 13 O 8.00 -2.530768771 1.924289958 -1.026365051 + 14 H 1.00 -3.095777360 -4.611688734 1.046619698 + 15 H 1.00 4.875762376 -2.008329358 1.308042029 + 16 H 1.00 0.453684986 5.629179401 -1.800626579 + 17 H 1.00 7.371692992 1.859953762 0.307507248 + 18 H 1.00 5.145084253 5.709003961 -1.275490817 + 19 H 1.00 -7.161116112 -0.117621350 -0.850608314 + 20 H 1.00 -8.261271581 2.062579020 1.486309234 + 21 H 1.00 -7.217735236 3.145836573 -1.546601387 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631021105 1- 6 2.664293620 1-15 2.047437518 2- 4 2.638230049 2- 7 2.637876724 + ( 1.392276405) ( 1.409883462) ( 1.083457272) ( 1.396091214) ( 1.395904243) + + 2-16 2.047152280 3- 4 2.647052432 3-17 2.048863824 4-18 2.050003785 5-12 2.828117148 + ( 1.083306330) ( 1.400759818) ( 1.084212040) ( 1.084815282) ( 1.496575139) + + 5-19 2.069321681 5-20 2.060194727 5-21 2.067050114 6- 7 2.663537501 6-11 2.794739847 + ( 1.095037872) ( 1.090208096) ( 1.093835810) ( 1.409483341) ( 1.478912632) + + 7-13 2.664230831 8-11 2.342491413 9-12 2.314704687 10-11 2.608216228 10-14 1.855533605 + ( 1.409850235) ( 1.239593068) ( 1.224888966) ( 1.380208584) ( 0.981906094) + + 12-13 2.658549704 + ( 1.406843912) + + Bond angles + + 1- 3- 4 119.64028944 1- 3-17 119.96342464 1- 6- 7 117.89611518 1- 6-11 115.69064620 + + 2- 4- 3 119.90475453 2- 4-18 119.72883825 2- 7- 6 120.84911032 2- 7-13 116.08020285 + + 3- 1- 6 121.48379740 3- 1-15 121.07211672 3- 4-18 120.36593079 4- 2- 7 120.22172129 + + 4- 2-16 121.39503854 4- 3-17 120.39615867 5-12- 9 127.53751993 5-12-13 109.75159225 + + 6- 1-15 117.44366702 6- 7-13 122.96536319 6-11- 8 124.15025129 6-11-10 115.57067945 + + 7- 2-16 118.38284356 7- 6-11 126.40958973 7-13-12 120.54326362 8-11-10 120.27490517 + + 9-12-13 122.70875160 11-10-14 108.61490692 12- 5-19 108.91251906 12- 5-20 109.59075167 + + 12- 5-21 110.63587397 19- 5-20 109.87205081 19- 5-21 107.57381047 20- 5-21 110.22108157 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.30844387 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540834. AND WROTE 28887075. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.72 SEC + SORT2 READ 28887075. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.19 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99078 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49581008 2141.638827 -0.24543 0.51945 -0.87302 0 start + 2 0.000D+00 0.186D-04 -648.49581289 2141.636172 -0.24522 0.52006 -0.87303 1 diag + 3 0.360D-04 0.253D-05 -648.49581286 2141.637565 -0.24535 0.52012 -0.87284 2 diag + 4 0.798D-05 0.456D-05 -648.49581293 2141.637936 -0.24512 0.51979 -0.87298 3 diag + 5 0.512D-05 0.703D-06 -648.49581293 2141.637030 -0.24532 0.52001 -0.87299 4 diag + 6 0.112D-05 0.298D-06 -648.49581293 2141.637195 -0.24520 0.51993 -0.87295 5 diag + 7 0.467D-06 0.121D-06 -648.49581293 2141.637189 -0.24530 0.52000 -0.87302 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495812928426 + Nuclear energy 778.30844387 + One-electron energy -2427.94725139 + Two-electron energy 1070.81859442 + SCF exchange energy -82.22898517 Factor= 0.2000 + Density functional -69.67559983 B88=-82.68145908 DIRAC=-74.58987314 LYP= -3.26395367 VWN3= -8.07345773 + Virial quotient -1.00563681 + !RKS STATE 1.1 Dipole moment -0.24529846 0.51999580 -0.87302434 + Dipole moment /Debye -0.62344566 1.32161093 -2.21886120 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201658 -19.198935 -19.151279 -19.150783 -10.341478 -10.337149 -10.275977 -10.225793 -10.213748 -10.209750 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207867 -10.205371 -10.198662 -1.123328 -1.113920 -1.039776 -1.030364 -0.882178 -0.792028 -0.785959 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751367 -0.683703 -0.647151 -0.613673 -0.591520 -0.532173 -0.510010 -0.498774 -0.486337 -0.473287 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471082 -0.460048 -0.453698 -0.450199 -0.418266 -0.408967 -0.403836 -0.393440 -0.383290 -0.369152 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363961 -0.325250 -0.313330 -0.288520 -0.284531 -0.273444 -0.260915 -0.064483 -0.019779 + + HOMO 47.1 -0.260915 = -7.0999eV + LUMO 48.1 -0.064483 = -1.7547eV + LUMO-HOMO 0.196432 = 5.3452eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1544.47 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 + REAL TIME * 1826.21 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1544.3 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49581293 + C 2.0919258573 -0.1648580634 0.3326131770 + C 0.7759241429 2.1093457351 -0.5917210428 + C 2.8244309117 0.9807931990 0.0336932573 + C 2.1631864456 2.1230222463 -0.4355578781 + C -3.6546729666 0.9356372612 -0.0198137251 + C 0.6913918742 -0.2051818435 0.1756102155 + C 0.0457720375 0.9595239974 -0.2862107662 + O 0.6532121960 -2.4873219814 0.9321794200 + O -1.9217020973 1.1608171816 1.6889835744 + O -1.3165969686 -1.5499062088 0.2936140862 + C 0.0461293823 -1.4943801756 0.5054382782 + C -2.2625591026 1.0479753034 0.5179002335 + O -1.3392251547 1.0182903893 -0.5431289931 + H -1.6382148232 -2.4404005733 0.5538472909 + H 2.5801423258 -1.0627621243 0.6921860300 + H 0.2400797548 2.9788334444 -0.9528505474 + H 3.9009319229 0.9842451406 0.1627258270 + H 2.7226613250 3.0210747823 -0.6749606706 + H -3.7894994373 -0.0622425375 -0.4501225336 + H -4.3716766382 1.0914698091 0.7865209723 + H -3.8194609874 1.6647050179 -0.8184262054 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000040009 0.000033832 0.000020423 + 2 0.000053467 0.000017993 -0.000025732 + 3 0.000006203 -0.000050926 -0.000037579 + 4 -0.000036654 -0.000002679 -0.000067424 + 5 0.000082093 0.000020941 0.000061019 + 6 -0.000076294 0.000028348 -0.000009341 + 7 -0.000035178 0.000089533 0.000535023 + 8 -0.000060694 0.000080453 0.000003891 + 9 -0.000021650 0.000038959 -0.000221799 + 10 -0.000101151 0.000013350 0.000067462 + 11 0.000165667 -0.000113477 -0.000119820 + 12 -0.000063211 -0.000064628 0.000160556 + 13 0.000046903 -0.000116981 -0.000316815 + 14 0.000001534 0.000011145 -0.000043345 + 15 0.000008608 -0.000021552 -0.000048474 + 16 0.000021849 -0.000016550 -0.000034402 + 17 -0.000002842 0.000002767 0.000030709 + 18 0.000009204 0.000003396 0.000039803 + 19 -0.000019378 -0.000019870 -0.000115783 + 20 -0.000017657 -0.000013851 0.000151890 + 21 -0.000000829 0.000079796 -0.000030262 + + Nuclear force contribution to virial = -0.000049204 + Reading points 1 to 16 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 16 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49577591 -648.49581293 0.00000000 + GX1 / ANGSTROM 2.09210257 2.09192586 2.09185661 0.00007561 -0.00000000 + GY1 / ANGSTROM -0.16485548 -0.16485806 -0.16470101 0.00006393 0.00000000 + GZ1 / ANGSTROM 0.33271893 0.33261318 0.33272995 0.00003859 0.00000000 + GX2 / ANGSTROM 0.77543618 0.77592414 0.77599346 0.00010104 0.00000000 + GY2 / ANGSTROM 2.10886084 2.10934574 2.10980895 0.00003400 0.00000000 + GZ2 / ANGSTROM -0.59173648 -0.59172104 -0.59118647 -0.00004863 0.00000000 + GX3 / ANGSTROM 2.82427976 2.82443091 2.82447498 0.00001172 0.01284605 + GY3 / ANGSTROM 0.98088911 0.98079320 0.98094987 -0.00009624 0.02557690 + GZ3 / ANGSTROM 0.03345997 0.03369326 0.03389963 -0.00007101 0.03542379 + GX4 / ANGSTROM 2.16270628 2.16318645 2.16331994 -0.00006927 0.04469679 + GY4 / ANGSTROM 2.12293048 2.12302225 2.12323757 -0.00000506 0.04864132 + GZ4 / ANGSTROM -0.43577501 -0.43555788 -0.43529477 -0.00012741 0.05747720 + GX5 / ANGSTROM -3.65526062 -3.65467297 -3.65452201 0.00015513 0.07024469 + GY5 / ANGSTROM 0.93697167 0.93563726 0.93567954 0.00003957 0.07675998 + GZ5 / ANGSTROM -0.02049604 -0.01981373 -0.01916214 0.00011531 0.09804522 + GX6 / ANGSTROM 0.69150276 0.69139187 0.69142847 -0.00014417 0.11252986 + GY6 / ANGSTROM -0.20558990 -0.20518184 -0.20493070 0.00005357 0.17943209 + GZ6 / ANGSTROM 0.17597220 0.17561022 0.17545486 -0.00001765 0.20090580 + GX7 / ANGSTROM 0.04561309 0.04577204 0.04574788 -0.00006648 0.21785710 + GY7 / ANGSTROM 0.95894991 0.95952400 0.96004884 0.00016919 0.26144898 + GZ7 / ANGSTROM -0.28581808 -0.28621077 -0.28579621 0.00101105 0.26759547 + GX8 / ANGSTROM 0.65475824 0.65321220 0.65298153 -0.00011469 0.27240230 + GY8 / ANGSTROM -2.48767519 -2.48732198 -2.48731412 0.00015203 0.30755648 + GZ8 / ANGSTROM 0.93242300 0.93217942 0.93166219 0.00000735 0.32067104 + GX9 / ANGSTROM -1.92288588 -1.92170210 -1.92161279 -0.00004091 0.33984617 + GY9 / ANGSTROM 1.16015347 1.16081718 1.15958711 0.00007362 0.35199038 + GZ9 / ANGSTROM 1.68859252 1.68898357 1.69062048 -0.00041914 0.36966908 + GX10 / ANGSTROM -1.31583314 -1.31659697 -1.31626573 -0.00019115 0.42567268 + GY10 / ANGSTROM -1.55132345 -1.54990621 -1.55026706 0.00002523 0.45433754 + GZ10 / ANGSTROM 0.29477714 0.29361409 0.29095347 0.00012749 0.51921604 + GX11 / ANGSTROM 0.04702831 0.04612938 0.04604515 0.00031307 0.57542641 + GY11 / ANGSTROM -1.49511237 -1.49438018 -1.49433647 -0.00021444 0.73041559 + GZ11 / ANGSTROM 0.50593146 0.50543828 0.50449267 -0.00022643 0.85171475 + GX12 / ANGSTROM -2.26325228 -2.26255910 -2.26248903 -0.00011945 1.07166073 + GY12 / ANGSTROM 1.04780610 1.04797530 1.04790602 -0.00012213 1.16189611 + GZ12 / ANGSTROM 0.51742621 0.51790023 0.51921635 0.00030341 1.31576700 + GX13 / ANGSTROM -1.33938128 -1.33922515 -1.33934782 0.00008863 1.65537750 + GY13 / ANGSTROM 1.01748208 1.01829039 1.01938545 -0.00022106 2.10994230 + GZ13 / ANGSTROM -0.54306329 -0.54312899 -0.54206216 -0.00059869 2.13775153 + GX14 / ANGSTROM -1.63697539 -1.63821482 -1.63789344 0.00000290 2.18418931 + GY14 / ANGSTROM -2.44197754 -2.44040057 -2.44086613 0.00002106 2.37118450 + GZ14 / ANGSTROM 0.55485382 0.55384729 0.55103656 -0.00008191 3.08489705 + GX15 / ANGSTROM 2.58067301 2.58014233 2.57991420 0.00001627 3.23281297 + GY15 / ANGSTROM -1.06255655 -1.06276212 -1.06268793 -0.00004073 3.71544990 + GZ15 / ANGSTROM 0.69231304 0.69218603 0.69231437 -0.00009160 3.87320271 + GX16 / ANGSTROM 0.23940006 0.24007975 0.24009896 0.00004129 4.15596229 + GY16 / ANGSTROM 2.97808824 2.97883344 2.97941337 -0.00003127 4.49763054 + GZ16 / ANGSTROM -0.95314023 -0.95285055 -0.95204718 -0.00006501 4.80981722 + GX17 / ANGSTROM 3.90078528 3.90093192 3.90104223 -0.00000537 4.99504237 + GY17 / ANGSTROM 0.98468400 0.98424514 0.98410570 0.00000523 5.12448893 + GZ17 / ANGSTROM 0.16240288 0.16272583 0.16241935 0.00005803 5.59962699 + GX18 / ANGSTROM 2.72196849 2.72266132 2.72283750 0.00001739 5.61955645 + GY18 / ANGSTROM 3.02111966 3.02107478 3.02108641 0.00000642 6.33563607 + GZ18 / ANGSTROM -0.67512551 -0.67496067 -0.67538872 0.00007522 6.56249758 + GX19 / ANGSTROM -3.78995972 -3.78949944 -3.79165571 -0.00003662 7.05114541 + GY19 / ANGSTROM -0.05991229 -0.06224254 -0.06541454 -0.00003755 7.12586356 + GZ19 / ANGSTROM -0.45345461 -0.45012253 -0.44112763 -0.00021880 7.26405387 + GX20 / ANGSTROM -4.37121791 -4.37167664 -4.37344441 -0.00003337 7.41465963 + GY20 / ANGSTROM 1.09111202 1.09146981 1.09951191 -0.00002617 7.53150855 + GZ20 / ANGSTROM 0.78730300 0.78652097 0.78367391 0.00028703 8.48842836 + GX21 / ANGSTROM -3.81930781 -3.81946099 -3.81632997 -0.00000157 8.67111438 + GY21 / ANGSTROM 1.66863520 1.66470502 1.65847721 0.00015079 9.04138422 + GZ21 / ANGSTROM -0.81704493 -0.81842621 -0.82388852 -0.00005719 11.19227354 + Convergence: 0.00000000 (line search) 0.03151604 0.00081594 (total) + + Geometry written to block 17 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 17 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953036107 -0.311239810 0.628768483 + 2 C 6.00 1.466415124 3.986961109 -1.117180526 + 3 C 6.00 5.337484180 1.853726610 0.064061017 + 4 C 6.00 4.088082224 4.012337524 -0.822587898 + 5 C 6.00 -6.906045747 1.768178086 -0.036211188 + 6 C 6.00 1.306610455 -0.387262892 0.331561634 + 7 C 6.00 0.086450963 1.814229379 -0.540076571 + 8 O 8.00 1.233956254 -4.700342489 1.760586389 + 9 O 8.00 -3.631321906 2.191302072 3.194809695 + 10 O 8.00 -2.487381750 -2.929580166 0.549822370 + 11 C 6.00 0.087012721 -2.823886679 0.953352987 + 12 C 6.00 -4.275484640 1.980255388 0.981176714 + 13 O 8.00 -2.531000580 1.926359321 -1.024349032 + 14 H 1.00 -3.095170043 -4.612568502 1.041308192 + 15 H 1.00 4.875331277 -2.008189154 1.308284555 + 16 H 1.00 0.453721287 5.630275295 -1.799108439 + 17 H 1.00 7.371901450 1.859690249 0.306928084 + 18 H 1.00 5.145417181 5.709025927 -1.276299710 + 19 H 1.00 -7.165190872 -0.123615561 -0.833610416 + 20 H 1.00 -8.264612189 2.077776392 1.480929075 + 21 H 1.00 -7.211818477 3.134067715 -1.556923657 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631096841 1- 6 2.664147171 1-15 2.047439267 2- 4 2.638288680 2- 7 2.637823579 + ( 1.392316483) ( 1.409805964) ( 1.083458197) ( 1.396122240) ( 1.395876119) + + 2-16 2.047206877 3- 4 2.647027129 3-17 2.048871301 4-18 2.050015405 5-12 2.828410625 + ( 1.083335222) ( 1.400746428) ( 1.084215997) ( 1.084821430) ( 1.496730441) + + 5-19 2.069271593 5-20 2.059919529 5-21 2.066813454 6- 7 2.663664876 6-11 2.794848582 + ( 1.095011366) ( 1.090062467) ( 1.093710575) ( 1.409550745) ( 1.478970172) + + 7-13 2.664234509 8-11 2.342688977 9-12 2.315093368 10-11 2.607971427 10-14 1.855644001 + ( 1.409852182) ( 1.239697614) ( 1.225094647) ( 1.380079041) ( 0.981964514) + + 12-13 2.658620495 + ( 1.406881373) + + Bond angles + + 1- 3- 4 119.63960701 1- 3-17 119.96218143 1- 6- 7 117.90127068 1- 6-11 115.69177467 + + 2- 4- 3 119.90651739 2- 4-18 119.72038973 2- 7- 6 120.84506720 2- 7-13 116.07358017 + + 3- 1- 6 121.48150161 3- 1-15 121.07672116 3- 4-18 120.37272608 4- 2- 7 120.22139097 + + 4- 2-16 121.40122621 4- 3-17 120.39800327 5-12- 9 127.55737523 5-12-13 109.71860642 + + 6- 1-15 117.44133147 6- 7-13 122.97662325 6-11- 8 124.14837185 6-11-10 115.57320576 + + 7- 2-16 118.37697818 7- 6-11 126.40335767 7-13-12 120.55573464 8-11-10 120.27398002 + + 9-12-13 122.72197441 11-10-14 108.60806047 12- 5-19 108.88303436 12- 5-20 109.70622132 + + 12- 5-21 110.65277337 19- 5-20 109.79307361 19- 5-21 107.58526846 20- 5-21 110.18204650 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.28406619 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540630. AND WROTE 28886528. INTEGRALS IN 86 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.67 SEC + SORT2 READ 28886528. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.23 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98738 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49581488 2141.587910 -0.24560 0.51940 -0.87385 0 start + 2 0.000D+00 0.431D-04 -648.49583155 2141.584548 -0.24483 0.51918 -0.87361 1 diag + 3 0.759D-04 0.432D-05 -648.49583165 2141.585702 -0.24574 0.51989 -0.87401 2 diag + 4 0.116D-04 0.483D-05 -648.49583172 2141.586950 -0.24493 0.51916 -0.87363 3 diag + 5 0.569D-05 0.116D-05 -648.49583173 2141.585355 -0.24519 0.51940 -0.87375 4 diag + 6 0.169D-05 0.428D-06 -648.49583173 2141.585695 -0.24508 0.51932 -0.87368 5 diag + 7 0.587D-06 0.160D-06 -648.49583173 2141.585889 -0.24517 0.51936 -0.87379 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495831726799 + Nuclear energy 778.28406619 + One-electron energy -2427.89747582 + Two-electron energy 1070.79294453 + SCF exchange energy -82.22861942 Factor= 0.2000 + Density functional -69.67536663 B88=-82.68119277 DIRAC=-74.58956578 LYP= -3.26393609 VWN3= -8.07344390 + Virial quotient -1.00563897 + !RKS STATE 1.1 Dipole moment -0.24516699 0.51935746 -0.87378631 + Dipole moment /Debye -0.62311151 1.31998854 -2.22079780 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201706 -19.198998 -19.151304 -19.150787 -10.341496 -10.337223 -10.275994 -10.225818 -10.213762 -10.209765 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207882 -10.205393 -10.198652 -1.123349 -1.113892 -1.039735 -1.030347 -0.882194 -0.792033 -0.785981 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751358 -0.683722 -0.647179 -0.613695 -0.591553 -0.532191 -0.510024 -0.498765 -0.486334 -0.473321 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471102 -0.460051 -0.453706 -0.450224 -0.418201 -0.408971 -0.403858 -0.393452 -0.383319 -0.369155 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363989 -0.325252 -0.313368 -0.288524 -0.284538 -0.273454 -0.260918 -0.064498 -0.019831 + + HOMO 47.1 -0.260918 = -7.1000eV + LUMO 48.1 -0.064498 = -1.7551eV + LUMO-HOMO 0.196421 = 5.3449eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.66 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1641.21 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 + REAL TIME * 1929.54 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1641.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49583173 + C 2.0918566141 -0.1647010139 0.3327299507 + C 0.7759934627 2.1098089521 -0.5911864726 + C 2.8244749812 0.9809498739 0.0338996301 + C 2.1633199412 2.1232375724 -0.4352947678 + C -3.6545220139 0.9356795443 -0.0191621354 + C 0.6914284739 -0.2049306966 0.1754548602 + C 0.0457478792 0.9600488394 -0.2857962124 + O 0.6529815263 -2.4873141197 0.9316621915 + O -1.9216127914 1.1595871148 1.6906204775 + O -1.3162657322 -1.5502670557 0.2909534674 + C 0.0460451489 -1.4943364712 0.5044926727 + C -2.2624890289 1.0479060195 0.5192163549 + O -1.3393478230 1.0193854491 -0.5420621615 + H -1.6378934450 -2.4408661260 0.5510365625 + H 2.5799141983 -1.0626879318 0.6923143696 + H 0.2400989644 2.9794133663 -0.9520471822 + H 3.9010422342 0.9841056955 0.1624193471 + H 2.7228375030 3.0210864063 -0.6753887183 + H -3.7916557078 -0.0654145373 -0.4411276334 + H -4.3734444119 1.0995119122 0.7836739148 + H -3.8163299735 1.6584772062 -0.8238885154 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000000994 0.000008482 0.000033502 + 2 0.000049947 0.000014190 -0.000040224 + 3 0.000004521 -0.000021706 -0.000012684 + 4 -0.000020795 -0.000022804 -0.000019581 + 5 0.000114005 0.000043884 0.000135987 + 6 0.000036298 0.000033886 -0.000034072 + 7 -0.000059345 0.000113748 0.000499904 + 8 0.000002046 -0.000032209 0.000036828 + 9 0.000054288 0.000077945 0.000102368 + 10 -0.000006479 0.000050628 0.000031012 + 11 0.000004933 -0.000040802 -0.000149233 + 12 0.000038287 -0.000166540 -0.000062079 + 13 0.000090228 -0.000065342 -0.000454075 + 14 -0.000003254 -0.000027370 -0.000016958 + 15 -0.000000512 -0.000021569 -0.000033933 + 16 -0.000009825 -0.000017629 -0.000028460 + 17 0.000002987 -0.000008556 0.000008035 + 18 0.000007732 0.000007845 0.000005868 + 19 -0.000100435 0.000048092 0.000003192 + 20 -0.000101617 -0.000038241 -0.000068642 + 21 -0.000102014 0.000064067 0.000063243 + + Nuclear force contribution to virial = 0.001541739 + Reading points 1 to 17 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 17 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49581293 -648.49583173 0.00000000 + GX1 / ANGSTROM 2.09192586 2.09185661 2.09126056 -0.00000188 -0.00000000 + GY1 / ANGSTROM -0.16485806 -0.16470101 -0.16481803 0.00001603 -0.00000000 + GZ1 / ANGSTROM 0.33261318 0.33272995 0.33182045 0.00006331 -0.00000000 + GX2 / ANGSTROM 0.77592414 0.77599346 0.77663420 0.00009439 -0.00000000 + GY2 / ANGSTROM 2.10934574 2.10980895 2.11138093 0.00002681 -0.00000000 + GZ2 / ANGSTROM -0.59172104 -0.59118647 -0.58984816 -0.00007601 -0.00000000 + GX3 / ANGSTROM 2.82443091 2.82447498 2.82464522 0.00000854 0.01284391 + GY3 / ANGSTROM 0.98079320 0.98094987 0.98050622 -0.00004102 0.02557871 + GZ3 / ANGSTROM 0.03369326 0.03389963 0.03324202 -0.00002397 0.03544132 + GX4 / ANGSTROM 2.16318645 2.16331994 2.16416150 -0.00003930 0.04467200 + GY4 / ANGSTROM 2.12302225 2.12323757 2.12347839 -0.00004309 0.04872054 + GZ4 / ANGSTROM -0.43555788 -0.43529477 -0.43509889 -0.00003700 0.05749078 + GX5 / ANGSTROM -3.65467297 -3.65452201 -3.65368310 0.00021544 0.07032507 + GY5 / ANGSTROM 0.93563726 0.93567954 0.93350323 0.00008293 0.07683125 + GZ5 / ANGSTROM -0.01981373 -0.01916214 -0.01854364 0.00025698 0.09849066 + GX6 / ANGSTROM 0.69139187 0.69142847 0.69091400 0.00006859 0.11250338 + GY6 / ANGSTROM -0.20518184 -0.20493070 -0.20403501 0.00006403 0.17951020 + GZ6 / ANGSTROM 0.17561022 0.17545486 0.17471352 -0.00006439 0.20125638 + GX7 / ANGSTROM 0.04577204 0.04574788 0.04572134 -0.00011215 0.22139539 + GY7 / ANGSTROM 0.95952400 0.96004884 0.96192815 0.00021495 0.26147196 + GZ7 / ANGSTROM -0.28621077 -0.28579621 -0.28515100 0.00094468 0.26759801 + GX8 / ANGSTROM 0.65321220 0.65298153 0.65110514 0.00000387 0.27240605 + GY8 / ANGSTROM -2.48732198 -2.48731412 -2.48659052 -0.00006087 0.30783973 + GZ8 / ANGSTROM 0.93217942 0.93166219 0.93059602 0.00006960 0.32113299 + GX9 / ANGSTROM -1.92170210 -1.92161279 -1.92308372 0.00010259 0.33995763 + GY9 / ANGSTROM 1.16081718 1.15958711 1.16031150 0.00014730 0.35354276 + GZ9 / ANGSTROM 1.68898357 1.69062048 1.69487079 0.00019345 0.36973898 + GX10 / ANGSTROM -1.31659697 -1.31626573 -1.31702692 -0.00001224 0.42645579 + GY10 / ANGSTROM -1.54990621 -1.55026706 -1.54935456 0.00009567 0.45652581 + GZ10 / ANGSTROM 0.29361409 0.29095347 0.28726762 0.00005860 0.52004735 + GX11 / ANGSTROM 0.04612938 0.04604515 0.04471935 0.00000932 0.57540379 + GY11 / ANGSTROM -1.49438018 -1.49433647 -1.49330337 -0.00007710 0.73102484 + GZ11 / ANGSTROM 0.50543828 0.50449267 0.50298696 -0.00028201 0.85342304 + GX12 / ANGSTROM -2.26255910 -2.26248903 -2.26290720 0.00007235 1.07329924 + GY12 / ANGSTROM 1.04797530 1.04790602 1.04903826 -0.00031471 1.16205441 + GZ12 / ANGSTROM 0.51790023 0.51921635 0.52288875 -0.00011731 1.31568172 + GX13 / ANGSTROM -1.33922515 -1.33934782 -1.33968674 0.00017051 1.65528987 + GY13 / ANGSTROM 1.01829039 1.01938545 1.02338967 -0.00012348 2.10947681 + GZ13 / ANGSTROM -0.54312899 -0.54206216 -0.53826400 -0.00085808 2.13835637 + GX14 / ANGSTROM -1.63821482 -1.63789344 -1.63896216 -0.00000615 2.18424521 + GY14 / ANGSTROM -2.44040057 -2.44086613 -2.43988847 -0.00005172 2.37123986 + GZ14 / ANGSTROM 0.55384729 0.55103656 0.54745622 -0.00003205 3.08585779 + GX15 / ANGSTROM 2.58014233 2.57991420 2.57870371 -0.00000097 3.23569570 + GY15 / ANGSTROM -1.06276212 -1.06268793 -1.06317938 -0.00004076 3.71854394 + GZ15 / ANGSTROM 0.69218603 0.69231437 0.69131493 -0.00006412 3.87647229 + GX16 / ANGSTROM 0.24007975 0.24009896 0.24108806 -0.00001857 4.15609225 + GY16 / ANGSTROM 2.97883344 2.97941337 2.98197513 -0.00003331 4.50113593 + GZ16 / ANGSTROM -0.95285055 -0.95204718 -0.94894925 -0.00005378 4.80974466 + GX17 / ANGSTROM 3.90093192 3.90104223 3.90136858 0.00000565 4.99568616 + GY17 / ANGSTROM 0.98424514 0.98410570 0.98249983 -0.00001617 5.12419753 + GZ17 / ANGSTROM 0.16272583 0.16241935 0.16050202 0.00001518 5.59980567 + GX18 / ANGSTROM 2.72266132 2.72283750 2.72420739 0.00001461 5.61965250 + GY18 / ANGSTROM 3.02107478 3.02108641 3.02072864 0.00001483 6.33553471 + GZ18 / ANGSTROM -0.67496067 -0.67538872 -0.67616742 0.00001109 6.56248563 + GX19 / ANGSTROM -3.78949944 -3.79165571 -3.79037422 -0.00018979 7.05038263 + GY19 / ANGSTROM -0.06224254 -0.06541454 -0.07312795 0.00009088 7.12557657 + GZ19 / ANGSTROM -0.45012253 -0.44112763 -0.42736963 0.00000603 7.26373541 + GX20 / ANGSTROM -4.37167664 -4.37344441 -4.37668544 -0.00019203 7.41382713 + GY20 / ANGSTROM 1.09146981 1.09951191 1.10869371 -0.00007227 7.52533169 + GZ20 / ANGSTROM 0.78652097 0.78367391 0.77798377 -0.00012971 8.48711012 + GX21 / ANGSTROM -3.81946099 -3.81632997 -3.80993955 -0.00019278 8.66886080 + GY21 / ANGSTROM 1.66470502 1.65847721 1.64554364 0.00012107 9.04037225 + GZ21 / ANGSTROM -0.81842621 -0.82388852 -0.83373109 0.00011951 11.19085160 + Convergence: 0.00000000 (line search) 0.05465836 0.00081461 (total) + + Geometry written to block 18 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 18 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951909724 -0.311460946 0.627049777 + 2 C 6.00 1.467625937 3.989931710 -1.114651485 + 3 C 6.00 5.337805890 1.852888221 0.062818311 + 4 C 6.00 4.089672547 4.012792599 -0.822217747 + 5 C 6.00 -6.904460435 1.764065447 -0.035042407 + 6 C 6.00 1.305638246 -0.385570282 0.330160709 + 7 C 6.00 0.086400805 1.817780765 -0.538857298 + 8 O 8.00 1.230410390 -4.698975086 1.758571623 + 9 O 8.00 -3.634101567 2.192670965 3.202841613 + 10 O 8.00 -2.488820187 -2.927855800 0.542857130 + 11 C 6.00 0.084507324 -2.821934391 0.950507606 + 12 C 6.00 -4.276274866 1.982395006 0.988116539 + 13 O 8.00 -2.531641035 1.933926208 -1.017171549 + 14 H 1.00 -3.097189613 -4.610721004 1.034542328 + 15 H 1.00 4.873043777 -2.009117854 1.306395887 + 16 H 1.00 0.455590403 5.635116318 -1.793254186 + 17 H 1.00 7.372518151 1.856655607 0.303304868 + 18 H 1.00 5.148005897 5.708349848 -1.277771241 + 19 H 1.00 -7.162769212 -0.138191804 -0.807611552 + 20 H 1.00 -8.270736836 2.095127476 1.470176251 + 21 H 1.00 -7.199742324 3.109626812 -1.575523419 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631249255 1- 6 2.663904662 1-15 2.047446717 2- 4 2.638402648 2- 7 2.637719003 + ( 1.392397137) ( 1.409677634) ( 1.083462139) ( 1.396182550) ( 1.395820780) + + 2-16 2.047278668 3- 4 2.646944009 3-17 2.048878221 4-18 2.050003134 5-12 2.828759695 + ( 1.083373212) ( 1.400702443) ( 1.084219659) ( 1.084814937) ( 1.496915160) + + 5-19 2.069340270 5-20 2.059610760 5-21 2.066593461 6- 7 2.663923436 6-11 2.794970675 + ( 1.095047709) ( 1.089899073) ( 1.093594160) ( 1.409687569) ( 1.479034781) + + 7-13 2.663910164 8-11 2.342934711 9-12 2.315514991 10-11 2.607568357 10-14 1.855775576 + ( 1.409680546) ( 1.239827651) ( 1.225317760) ( 1.379865746) ( 0.982034140) + + 12-13 2.658435018 + ( 1.406783223) + + Bond angles + + 1- 3- 4 119.63953683 1- 3-17 119.96084951 1- 6- 7 117.90467200 1- 6-11 115.69148556 + + 2- 4- 3 119.90766609 2- 4-18 119.70900187 2- 7- 6 120.84161711 2- 7-13 116.07378157 + + 3- 1- 6 121.48027105 3- 1-15 121.07879540 3- 4-18 120.38309777 4- 2- 7 120.22108302 + + 4- 2-16 121.40227511 4- 3-17 120.39924821 5-12- 9 127.63537558 5-12-13 109.60234761 + + 6- 1-15 117.44054482 6- 7-13 122.98635340 6-11- 8 124.14047411 6-11-10 115.58669774 + + 7- 2-16 118.37631085 7- 6-11 126.40054518 7-13-12 120.68510373 8-11-10 120.26775189 + + 9-12-13 122.76050274 11-10-14 108.59857286 12- 5-19 108.78167462 12- 5-20 109.85157405 + + 12- 5-21 110.61682623 19- 5-20 109.74309275 19- 5-21 107.60170834 20- 5-21 110.20200965 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 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-0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.24483686 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540582. AND WROTE 28887684. INTEGRALS IN 86 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.72 SEC + SORT2 READ 28887684. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.38 SEC, REAL TIME: 2.23 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98200 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49574578 2141.499591 -0.24272 0.51491 -0.87634 0 start + 2 0.000D+00 0.739D-04 -648.49579401 2141.502893 -0.24215 0.51658 -0.87598 1 diag + 3 0.134D-03 0.837D-05 -648.49579399 2141.495121 -0.24422 0.51694 -0.87658 2 diag + 4 0.248D-04 0.135D-04 -648.49579457 2141.501370 -0.24242 0.51589 -0.87617 3 diag + 5 0.146D-04 0.173D-05 -648.49579458 2141.500970 -0.24290 0.51665 -0.87638 4 diag + 6 0.315D-05 0.119D-05 -648.49579458 2141.500879 -0.24267 0.51634 -0.87616 5 diag + 7 0.141D-05 0.238D-06 -648.49579458 2141.500816 -0.24272 0.51636 -0.87625 6 diag + 8 0.359D-06 0.127D-06 -648.49579458 2141.500996 -0.24266 0.51633 -0.87616 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495794580808 + Nuclear energy 778.24483686 + One-electron energy -2427.81597849 + Two-electron energy 1070.75049795 + SCF exchange energy -82.22835655 Factor= 0.2000 + Density functional -69.67515090 B88=-82.68093640 DIRAC=-74.58932868 LYP= -3.26392697 VWN3= -8.07341867 + Virial quotient -1.00564095 + !RKS STATE 1.1 Dipole moment -0.24266496 0.51633368 -0.87616160 + Dipole moment /Debye -0.61675240 1.31230335 -2.22683480 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201847 -19.198998 -19.151431 -19.150817 -10.341555 -10.337310 -10.276057 -10.225862 -10.213788 -10.209808 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207887 -10.205426 -10.198570 -1.123434 -1.113868 -1.039745 -1.030372 -0.882229 -0.792072 -0.786064 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751314 -0.683786 -0.647269 -0.613750 -0.591643 -0.532215 -0.510074 -0.498656 -0.486335 -0.473401 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471174 -0.460053 -0.453745 -0.450261 -0.418136 -0.408966 -0.403873 -0.393471 -0.383384 -0.369181 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363977 -0.325298 -0.313465 -0.288570 -0.284599 -0.273491 -0.260861 -0.064540 -0.019900 + + HOMO 47.1 -0.260861 = -7.0984eV + LUMO 48.1 -0.064540 = -1.7562eV + LUMO-HOMO 0.196321 = 5.3422eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1738.80 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 + REAL TIME * 2033.96 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1738.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49579458 + C 2.0912605581 -0.1648180339 0.3318204510 + C 0.7766341972 2.1113809263 -0.5898481618 + C 2.8246452229 0.9805062173 0.0332420187 + C 2.1641615040 2.1234783877 -0.4350988926 + C -3.6536831027 0.9335032296 -0.0185436433 + C 0.6909140031 -0.2040350057 0.1747135223 + C 0.0457213368 0.9619281520 -0.2851510009 + O 0.6511051362 -2.4865905211 0.9305960235 + O -1.9230837245 1.1603115016 1.6948707854 + O -1.3170269203 -1.5493545606 0.2872676210 + C 0.0447193501 -1.4933033650 0.5029869622 + C -2.2629071986 1.0490382566 0.5228887524 + O -1.3396867372 1.0233896731 -0.5382640012 + H -1.6389621553 -2.4398884723 0.5474562219 + H 2.5787037051 -1.0631793785 0.6913149293 + H 0.2410880578 2.9819751258 -0.9489492454 + H 3.9013685786 0.9824998322 0.1605020237 + H 2.7242073924 3.0207286404 -0.6761674190 + H -3.7903742201 -0.0731279531 -0.4273696270 + H -4.3766854354 1.1086937100 0.7779837654 + H -3.8099395484 1.6455436377 -0.8337310857 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000094675 -0.000044356 0.000034370 + 2 0.000012293 -0.000042353 -0.000009153 + 3 -0.000005314 0.000050900 0.000038020 + 4 0.000038820 -0.000011668 0.000073479 + 5 0.000014740 0.000042613 0.000137794 + 6 0.000199392 0.000013640 -0.000068126 + 7 -0.000012767 0.000101051 0.000174031 + 8 0.000081442 -0.000166613 0.000053801 + 9 0.000174091 0.000162605 0.000513667 + 10 0.000175818 0.000052816 -0.000020473 + 11 -0.000272973 0.000071053 -0.000143835 + 12 -0.000030683 -0.000323315 -0.000400051 + 13 -0.000085045 0.000033606 -0.000157009 + 14 -0.000013633 -0.000073396 0.000023188 + 15 -0.000012692 -0.000014225 0.000006367 + 16 -0.000020136 0.000027241 -0.000026799 + 17 0.000010004 -0.000022026 -0.000032962 + 18 -0.000009164 -0.000007859 -0.000058750 + 19 -0.000032845 -0.000001198 0.000053318 + 20 -0.000153347 0.000006811 -0.000257289 + 21 0.000036672 0.000144673 0.000066411 + + Nuclear force contribution to virial = 0.002604296 + Reading points 1 to 18 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 18 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49583173 -648.49579458 0.00000000 + GX1 / ANGSTROM 2.09185661 2.09126056 2.09082265 -0.00017891 -0.00000000 + GY1 / ANGSTROM -0.16470101 -0.16481803 -0.16496648 -0.00008382 -0.00000000 + GZ1 / ANGSTROM 0.33272995 0.33182045 0.33129707 0.00006495 -0.00000000 + GX2 / ANGSTROM 0.77599346 0.77663420 0.77748461 0.00002323 -0.00000000 + GY2 / ANGSTROM 2.10980895 2.11138093 2.11209771 -0.00008004 -0.00000000 + GZ2 / ANGSTROM -0.59118647 -0.58984816 -0.59007035 -0.00001730 0.00000000 + GX3 / ANGSTROM 2.82447498 2.82464522 2.82481642 -0.00001004 0.01283319 + GY3 / ANGSTROM 0.98094987 0.98050622 0.98008278 0.00009619 0.02557984 + GZ3 / ANGSTROM 0.03389963 0.03324202 0.03324565 0.00007185 0.03542363 + GX4 / ANGSTROM 2.16331994 2.16416150 2.16495866 0.00007336 0.04456942 + GY4 / ANGSTROM 2.12323757 2.12347839 2.12356312 -0.00002205 0.04872179 + GZ4 / ANGSTROM -0.43529477 -0.43509889 -0.43472706 0.00013886 0.05750322 + GX5 / ANGSTROM -3.65452201 -3.65368310 -3.65338209 0.00002786 0.07024981 + GY5 / ANGSTROM 0.93567954 0.93350323 0.93153033 0.00008053 0.07684784 + GZ5 / ANGSTROM -0.01916214 -0.01854364 -0.01835885 0.00026039 0.09830589 + GX6 / ANGSTROM 0.69142847 0.69091400 0.69043476 0.00037680 0.11247520 + GY6 / ANGSTROM -0.20493070 -0.20403501 -0.20341702 0.00002578 0.17954698 + GZ6 / ANGSTROM 0.17545486 0.17471352 0.17411489 -0.00012874 0.20104461 + GX7 / ANGSTROM 0.04574788 0.04572134 0.04599271 -0.00002413 0.22152214 + GY7 / ANGSTROM 0.96004884 0.96192815 0.96284125 0.00019096 0.26090619 + GZ7 / ANGSTROM -0.28579621 -0.28515100 -0.28600852 0.00032887 0.26759258 + GX8 / ANGSTROM 0.65298153 0.65110514 0.64938768 0.00015390 0.27235830 + GY8 / ANGSTROM -2.48731412 -2.48659052 -2.48556237 -0.00031485 0.30791669 + GZ8 / ANGSTROM 0.93166219 0.93059602 0.93077255 0.00010167 0.32112229 + GX9 / ANGSTROM -1.92161279 -1.92308372 -1.92289020 0.00032898 0.34015135 + GY9 / ANGSTROM 1.15958711 1.16031150 1.16132585 0.00030728 0.35341076 + GZ9 / ANGSTROM 1.69062048 1.69487079 1.69428712 0.00097069 0.36978306 + GX10 / ANGSTROM -1.31626573 -1.31702692 -1.31827728 0.00033225 0.42649188 + GY10 / ANGSTROM -1.55026706 -1.54935456 -1.54765350 0.00009981 0.45645021 + GZ10 / ANGSTROM 0.29095347 0.28726762 0.28705922 -0.00003869 0.52001278 + GX11 / ANGSTROM 0.04604515 0.04471935 0.04354989 -0.00051584 0.57536295 + GY11 / ANGSTROM -1.49433647 -1.49330337 -1.49215308 0.00013427 0.73105525 + GZ11 / ANGSTROM 0.50449267 0.50298696 0.50286964 -0.00027181 0.85374914 + GX12 / ANGSTROM -2.26248903 -2.26290720 -2.26263057 -0.00005798 1.07325552 + GY12 / ANGSTROM 1.04790602 1.04903826 1.04945834 -0.00061098 1.16207827 + GZ12 / ANGSTROM 0.51921635 0.52288875 0.52251839 -0.00075599 1.31564728 + GX13 / ANGSTROM -1.33934782 -1.33968674 -1.33935615 -0.00016071 1.65550386 + GY13 / ANGSTROM 1.01938545 1.02338967 1.02498778 0.00006351 2.10874699 + GZ13 / ANGSTROM -0.54206216 -0.53826400 -0.53866931 -0.00029670 2.13927266 + GX14 / ANGSTROM -1.63789344 -1.63896216 -1.64063364 -0.00002576 2.18462534 + GY14 / ANGSTROM -2.44086613 -2.43988847 -2.43791535 -0.00013870 2.37060233 + GZ14 / ANGSTROM 0.55103656 0.54745622 0.54750977 0.00004382 3.08559955 + GX15 / ANGSTROM 2.57991420 2.57870371 2.57782454 -0.00002398 3.23548451 + GY15 / ANGSTROM -1.06268793 -1.06317938 -1.06359840 -0.00002688 3.71838679 + GZ15 / ANGSTROM 0.69231437 0.69131493 0.69071675 0.00001203 3.87698355 + GX16 / ANGSTROM 0.24009896 0.24108806 0.24241412 -0.00003805 4.15647223 + GY16 / ANGSTROM 2.97941337 2.98197513 2.98307914 0.00005148 4.50099412 + GZ16 / ANGSTROM -0.95204718 -0.94894925 -0.94883853 -0.00005064 4.80936668 + GX17 / ANGSTROM 3.90104223 3.90136858 3.90151735 0.00001891 4.99598045 + GY17 / ANGSTROM 0.98410570 0.98249983 0.98147706 -0.00004162 5.12273948 + GZ17 / ANGSTROM 0.16241935 0.16050202 0.16067906 -0.00006229 5.59891904 + GX18 / ANGSTROM 2.72283750 2.72420739 2.72556704 -0.00001732 5.61957552 + GY18 / ANGSTROM 3.02108641 3.02072864 3.02069274 -0.00001485 6.33624686 + GZ18 / ANGSTROM -0.67538872 -0.67616742 -0.67492506 -0.00011102 6.56371264 + GX19 / ANGSTROM -3.79165571 -3.79037422 -3.78864712 -0.00006207 7.05075614 + GY19 / ANGSTROM -0.06541454 -0.07312795 -0.07564877 -0.00000226 7.12523506 + GZ19 / ANGSTROM -0.44112763 -0.42736963 -0.42613858 0.00010076 7.26331510 + GX20 / ANGSTROM -4.37344441 -4.37668544 -4.37515935 -0.00028978 7.41293356 + GY20 / ANGSTROM 1.09951191 1.10869371 1.10618286 0.00001287 7.51821957 + GZ20 / ANGSTROM 0.78367391 0.77798377 0.77938418 -0.00048621 8.48548530 + GX21 / ANGSTROM -3.81632997 -3.80993955 -3.81161402 0.00006930 8.66780857 + GY21 / ANGSTROM 1.65847721 1.64554364 1.64227601 0.00027339 9.03999656 + GZ21 / ANGSTROM -0.82388852 -0.83373109 -0.83419802 0.00012550 11.19084066 + Convergence: 0.00000000 (line search) 0.01646192 0.00102777 (total) + + Geometry written to block 19 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 19 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951082205 -0.311741468 0.626060728 + 2 C 6.00 1.469232979 3.991286236 -1.115071364 + 3 C 6.00 5.338129415 1.852088045 0.062825167 + 4 C 6.00 4.091178947 4.012952725 -0.821515092 + 5 C 6.00 -6.903891611 1.760337200 -0.034693204 + 6 C 6.00 1.304732601 -0.384402467 0.329029455 + 7 C 6.00 0.086913628 1.819506266 -0.540477779 + 8 O 8.00 1.227164864 -4.697032157 1.758905217 + 9 O 8.00 -3.633735862 2.194587802 3.201738650 + 10 O 8.00 -2.491183018 -2.924641268 0.542463308 + 11 C 6.00 0.082297364 -2.819760661 0.950285895 + 12 C 6.00 -4.275752112 1.983188845 0.987416648 + 13 O 8.00 -2.531016319 1.936946190 -1.017937474 + 14 H 1.00 -3.100348264 -4.606992341 1.034643523 + 15 H 1.00 4.871382394 -2.009909693 1.305265500 + 16 H 1.00 0.458096299 5.637202599 -1.793044967 + 17 H 1.00 7.372799282 1.854722853 0.303639420 + 18 H 1.00 5.150575264 5.708282013 -1.275423518 + 19 H 1.00 -7.159505473 -0.142955457 -0.805285206 + 20 H 1.00 -8.267852956 2.090382663 1.472822644 + 21 H 1.00 -7.202906611 3.103451892 -1.576405792 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631215009 1- 6 2.663958224 1-15 2.047448871 2- 4 2.638417212 2- 7 2.637724931 + ( 1.392379015) ( 1.409705978) ( 1.083463279) ( 1.396190256) ( 1.395823917) + + 2-16 2.047214270 3- 4 2.646937726 3-17 2.048872840 4-18 2.049998735 5-12 2.828690267 + ( 1.083339134) ( 1.400699118) ( 1.084216811) ( 1.084812609) ( 1.496878421) + + 5-19 2.069220486 5-20 2.059593307 5-21 2.066457053 6- 7 2.663895566 6-11 2.794866187 + ( 1.094984321) ( 1.089889838) ( 1.093521976) ( 1.409672821) ( 1.478979488) + + 7-13 2.663703645 8-11 2.342804958 9-12 2.315188180 10-11 2.607704063 10-14 1.855701698 + ( 1.409571260) ( 1.239758989) ( 1.225144820) ( 1.379937558) ( 0.981995045) + + 12-13 2.658512089 + ( 1.406824007) + + Bond angles + + 1- 3- 4 119.63896202 1- 3-17 119.95996162 1- 6- 7 117.90219639 1- 6-11 115.68843439 + + 2- 4- 3 119.90870914 2- 4-18 119.71647753 2- 7- 6 120.84435043 2- 7-13 116.08503572 + + 3- 1- 6 121.48191482 3- 1-15 121.07379920 3- 4-18 120.37456307 4- 2- 7 120.21923853 + + 4- 2-16 121.40402282 4- 3-17 120.40072104 5-12- 9 127.62086073 5-12-13 109.62248361 + + 6- 1-15 117.44395777 6- 7-13 122.97575278 6-11- 8 124.13905851 6-11-10 115.58999425 + + 7- 2-16 118.37646471 7- 6-11 126.40619832 7-13-12 120.70138633 8-11-10 120.26574759 + + 9-12-13 122.75501108 11-10-14 108.59895008 12- 5-19 108.77198065 12- 5-20 109.76668087 + + 12- 5-21 110.65963510 19- 5-20 109.76554027 19- 5-21 107.58533063 20- 5-21 110.24895248 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.29814313 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540654. AND WROTE 28891940. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.88 SEC + SORT2 READ 28891940. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 2.18 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98164 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49583552 2141.604241 -0.24175 0.51372 -0.87519 0 start + 2 0.000D+00 0.197D-04 -648.49583869 2141.606735 -0.24199 0.51498 -0.87540 1 diag + 3 0.416D-04 0.281D-05 -648.49583864 2141.603814 -0.24207 0.51384 -0.87419 2 diag + 4 0.917D-05 0.516D-05 -648.49583874 2141.604912 -0.24201 0.51427 -0.87518 3 diag + 5 0.578D-05 0.719D-06 -648.49583874 2141.605599 -0.24201 0.51460 -0.87510 4 diag + 6 0.124D-05 0.441D-06 -648.49583874 2141.605441 -0.24201 0.51444 -0.87509 5 diag + 7 0.570D-06 0.966D-07 -648.49583874 2141.605316 -0.24201 0.51449 -0.87509 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495838736876 + Nuclear energy 778.29814313 + One-electron energy -2427.92121445 + Two-electron energy 1070.80265799 + SCF exchange energy -82.22867666 Factor= 0.2000 + Density functional -69.67542541 B88=-82.68124659 DIRAC=-74.58964234 LYP= -3.26395133 VWN3= -8.07345208 + Virial quotient -1.00563916 + !RKS STATE 1.1 Dipole moment -0.24201036 0.51449260 -0.87508862 + Dipole moment /Debye -0.61508870 1.30762410 -2.22410774 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201876 -19.198975 -19.151428 -19.150841 -10.341573 -10.337309 -10.276067 -10.225851 -10.213796 -10.209797 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207891 -10.205413 -10.198561 -1.123469 -1.113905 -1.039821 -1.030422 -0.882226 -0.792076 -0.786064 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751330 -0.683808 -0.647281 -0.613763 -0.591658 -0.532215 -0.510104 -0.498700 -0.486351 -0.473406 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471196 -0.460054 -0.453760 -0.450262 -0.418193 -0.408984 -0.403871 -0.393489 -0.383385 -0.369208 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363957 -0.325343 -0.313495 -0.288599 -0.284626 -0.273495 -0.260835 -0.064552 -0.019895 + + HOMO 47.1 -0.260835 = -7.0977eV + LUMO 48.1 -0.064552 = -1.7566eV + LUMO-HOMO 0.196283 = 5.3411eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.66 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1834.14 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 + REAL TIME * 2136.86 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1834.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49583874 + C 2.0908226536 -0.1649664800 0.3312970688 + C 0.7774846071 2.1120977105 -0.5900703523 + C 2.8248164250 0.9800827824 0.0332456463 + C 2.1649586568 2.1235631229 -0.4347270636 + C -3.6533820938 0.9315303262 -0.0183588527 + C 0.6904347564 -0.2034170249 0.1741148889 + C 0.0459927112 0.9628412474 -0.2860085228 + O 0.6493876777 -2.4855623673 0.9307725535 + O -1.9228902015 1.1613258479 1.6942871225 + O -1.3182772765 -1.5476535035 0.2870592194 + C 0.0435498892 -1.4921530766 0.5028696379 + C -2.2626305692 1.0494583378 0.5225183861 + O -1.3393561518 1.0249877789 -0.5386693114 + H -1.6406336411 -2.4379153487 0.5475097720 + H 2.5778245392 -1.0635984017 0.6907167541 + H 0.2424141208 2.9830791381 -0.9488385314 + H 3.9015173467 0.9814770628 0.1606790609 + H 2.7255670431 3.0206927440 -0.6749250577 + H -3.7886471239 -0.0756487699 -0.4261385776 + H -4.3751593518 1.1061828634 0.7793841761 + H -3.8116140173 1.6422760104 -0.8341980170 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000085672 -0.000036672 0.000016458 + 2 -0.000018291 -0.000020497 -0.000022498 + 3 0.000002974 0.000056776 0.000045475 + 4 0.000033557 0.000003315 0.000092173 + 5 -0.000035989 -0.000010949 0.000043271 + 6 0.000131403 -0.000002953 -0.000060325 + 7 0.000014286 0.000067737 0.000055717 + 8 0.000044540 -0.000101174 0.000022207 + 9 0.000111188 0.000158135 0.000283586 + 10 0.000119609 0.000035150 -0.000028108 + 11 -0.000213279 0.000052565 -0.000083691 + 12 0.000084078 -0.000229583 -0.000063062 + 13 -0.000010689 0.000048140 -0.000164451 + 14 -0.000006351 -0.000042323 0.000011956 + 15 -0.000006179 -0.000013124 0.000005603 + 16 -0.000004901 -0.000000500 -0.000009814 + 17 0.000009770 -0.000027805 -0.000038423 + 18 -0.000001348 -0.000017003 -0.000042793 + 19 -0.000058667 0.000080465 0.000061277 + 20 -0.000044035 -0.000001636 -0.000167844 + 21 -0.000066006 0.000001935 0.000043289 + + Nuclear force contribution to virial = 0.001530785 + Reading points 1 to 19 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 19 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49579458 -648.49583874 0.00000000 + GX1 / ANGSTROM 2.09126056 2.09082265 2.09086201 -0.00016190 -0.00000000 + GY1 / ANGSTROM -0.16481803 -0.16496648 -0.16512758 -0.00006930 -0.00000000 + GZ1 / ANGSTROM 0.33182045 0.33129707 0.33087794 0.00003110 -0.00000000 + GX2 / ANGSTROM 0.77663420 0.77748461 0.77778432 -0.00003456 0.00000000 + GY2 / ANGSTROM 2.11138093 2.11209771 2.11209489 -0.00003873 0.00000000 + GZ2 / ANGSTROM -0.58984816 -0.59007035 -0.59030327 -0.00004252 0.00000000 + GX3 / ANGSTROM 2.82464522 2.82481642 2.82497105 0.00000562 0.01284328 + GY3 / ANGSTROM 0.98050622 0.98008278 0.97976603 0.00010729 0.02558215 + GZ3 / ANGSTROM 0.03324202 0.03324565 0.03279278 0.00008594 0.03541785 + GX4 / ANGSTROM 2.16416150 2.16495866 2.16522170 0.00006341 0.04457752 + GY4 / ANGSTROM 2.12347839 2.12356312 2.12342356 0.00000626 0.04874584 + GZ4 / ANGSTROM -0.43509889 -0.43472706 -0.43494372 0.00017418 0.05751089 + GX5 / ANGSTROM -3.65368310 -3.65338209 -3.65345481 -0.00006801 0.07022842 + GY5 / ANGSTROM 0.93350323 0.93153033 0.93097489 -0.00002069 0.07687208 + GZ5 / ANGSTROM -0.01854364 -0.01835885 -0.01906114 0.00008177 0.09830007 + GX6 / ANGSTROM 0.69091400 0.69043476 0.69030504 0.00024832 0.11249024 + GY6 / ANGSTROM -0.20403501 -0.20341702 -0.20331650 -0.00000558 0.17955856 + GZ6 / ANGSTROM 0.17471352 0.17411489 0.17416109 -0.00011400 0.20110049 + GX7 / ANGSTROM 0.04572134 0.04599271 0.04615136 0.00002700 0.22151550 + GY7 / ANGSTROM 0.96192815 0.96284125 0.96282823 0.00012800 0.26092971 + GZ7 / ANGSTROM -0.28515100 -0.28600852 -0.28647681 0.00010529 0.26760063 + GX8 / ANGSTROM 0.65110514 0.64938768 0.64890665 0.00008417 0.27237156 + GY8 / ANGSTROM -2.48659052 -2.48556237 -2.48499739 -0.00019119 0.30795111 + GZ8 / ANGSTROM 0.93059602 0.93077255 0.93178468 0.00004197 0.32116056 + GX9 / ANGSTROM -1.92308372 -1.92289020 -1.92337777 0.00021011 0.34019699 + GY9 / ANGSTROM 1.16031150 1.16132585 1.16083797 0.00029883 0.35358942 + GZ9 / ANGSTROM 1.69487079 1.69428712 1.69283790 0.00053590 0.36981678 + GX10 / ANGSTROM -1.31702692 -1.31827728 -1.31894642 0.00022603 0.42662111 + GY10 / ANGSTROM -1.54935456 -1.54765350 -1.54647562 0.00006642 0.45656500 + GZ10 / ANGSTROM 0.28726762 0.28705922 0.28913605 -0.00005312 0.52020527 + GX11 / ANGSTROM 0.04471935 0.04354989 0.04325778 -0.00040304 0.57539298 + GY11 / ANGSTROM -1.49330337 -1.49215308 -1.49161994 0.00009933 0.73122210 + GZ11 / ANGSTROM 0.50298696 0.50286964 0.50388694 -0.00015815 0.85383582 + GX12 / ANGSTROM -2.26290720 -2.26263057 -2.26273725 0.00015888 1.07348904 + GY12 / ANGSTROM 1.04903826 1.04945834 1.04915921 -0.00043385 1.16220724 + GZ12 / ANGSTROM 0.52288875 0.52251839 0.52120353 -0.00011917 1.31573038 + GX13 / ANGSTROM -1.33968674 -1.33935615 -1.33905510 -0.00002020 1.65579903 + GY13 / ANGSTROM 1.02338967 1.02498778 1.02498930 0.00009097 2.10909144 + GZ13 / ANGSTROM -0.53826400 -0.53866931 -0.53954930 -0.00031077 2.13948504 + GX14 / ANGSTROM -1.63896216 -1.64063364 -1.64164836 -0.00001200 2.18474094 + GY14 / ANGSTROM -2.43988847 -2.43791535 -2.43644463 -0.00007998 2.37047807 + GZ14 / ANGSTROM 0.54745622 0.54750977 0.54988653 0.00002259 3.08554680 + GX15 / ANGSTROM 2.57870371 2.57782454 2.57784580 -0.00001168 3.23524316 + GY15 / ANGSTROM -1.06317938 -1.06359840 -1.06379656 -0.00002480 3.71831081 + GZ15 / ANGSTROM 0.69131493 0.69071675 0.69020115 0.00001059 3.87764344 + GX16 / ANGSTROM 0.24108806 0.24241412 0.24281131 -0.00000926 4.15657895 + GY16 / ANGSTROM 2.98197513 2.98307914 2.98323153 -0.00000095 4.50374461 + GZ16 / ANGSTROM -0.94894925 -0.94883853 -0.94875062 -0.00001855 4.80969054 + GX17 / ANGSTROM 3.90136858 3.90151735 3.90163510 0.00001846 4.99612494 + GY17 / ANGSTROM 0.98249983 0.98147706 0.98115901 -0.00005254 5.12307638 + GZ17 / ANGSTROM 0.16050202 0.16067906 0.16047310 -0.00007261 5.59906038 + GX18 / ANGSTROM 2.72420739 2.72556704 2.72601237 -0.00000255 5.61972037 + GY18 / ANGSTROM 3.02072864 3.02069274 3.02064025 -0.00003213 6.33674022 + GZ18 / ANGSTROM -0.67616742 -0.67492506 -0.67442357 -0.00008087 6.56417222 + GX19 / ANGSTROM -3.79037422 -3.78864712 -3.78659534 -0.00011086 7.05197718 + GY19 / ANGSTROM -0.07312795 -0.07564877 -0.07413864 0.00015206 7.12537618 + GZ19 / ANGSTROM -0.42736963 -0.42613858 -0.43244459 0.00011580 7.26345470 + GX20 / ANGSTROM -4.37668544 -4.37515935 -4.37334087 -0.00008321 7.41332061 + GY20 / ANGSTROM 1.10869371 1.10618286 1.09953280 -0.00000309 7.52246720 + GZ20 / ANGSTROM 0.77798377 0.77938418 0.78179529 -0.00031718 8.48639707 + GX21 / ANGSTROM -3.80993955 -3.81161402 -3.81442859 -0.00012473 8.67013826 + GY21 / ANGSTROM 1.64554364 1.64227601 1.64595918 0.00000366 9.04099568 + GZ21 / ANGSTROM -0.83373109 -0.83419802 -0.83056395 0.00008180 11.19284174 + Convergence: 0.00000000 (line search) 0.02394301 0.00063984 (total) + + Geometry written to block 20 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 20 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951156574 -0.312045896 0.625268684 + 2 C 6.00 1.469799361 3.991280910 -1.115511519 + 3 C 6.00 5.338421615 1.851489465 0.061969378 + 4 C 6.00 4.091676026 4.012688995 -0.821924519 + 5 C 6.00 -6.904029017 1.759287577 -0.036020343 + 6 C 6.00 1.304487472 -0.384212507 0.329116763 + 7 C 6.00 0.087213438 1.819481667 -0.541362718 + 8 O 8.00 1.226255849 -4.695964504 1.760817851 + 9 O 8.00 -3.634657235 2.193665848 3.199000016 + 10 O 8.00 -2.492447518 -2.922415389 0.546387949 + 11 C 6.00 0.081745353 -2.818753173 0.952208323 + 12 C 6.00 -4.275953713 1.982623583 0.984931931 + 13 O 8.00 -2.530447407 1.936949063 -1.019600415 + 14 H 1.00 -3.102265811 -4.604213081 1.039134947 + 15 H 1.00 4.871422571 -2.010284158 1.304291147 + 16 H 1.00 0.458846883 5.637490572 -1.792878830 + 17 H 1.00 7.373021813 1.854121821 0.303250211 + 18 H 1.00 5.151416815 5.708182807 -1.274475838 + 19 H 1.00 -7.155628161 -0.140101716 -0.817201848 + 20 H 1.00 -8.264416516 2.077815856 1.477378983 + 21 H 1.00 -7.208225375 3.110412077 -1.569538394 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631101606 1- 6 2.664164281 1-15 2.047431123 2- 4 2.638349650 2- 7 2.637783659 + ( 1.392319004) ( 1.409815018) ( 1.083453887) ( 1.396154504) ( 1.395854995) + + 2-16 2.047158430 3- 4 2.646965507 3-17 2.048858544 4-18 2.050012806 5-12 2.828250753 + ( 1.083309585) ( 1.400713819) ( 1.084209246) ( 1.084820055) ( 1.496645840) + + 5-19 2.069112457 5-20 2.059731034 5-21 2.066337449 6- 7 2.663786517 6-11 2.794696699 + ( 1.094927155) ( 1.089962720) ( 1.093458684) ( 1.409615115) ( 1.478889799) + + 7-13 2.663579955 8-11 2.342578926 9-12 2.314713264 10-11 2.608046198 10-14 1.855564989 + ( 1.409505807) ( 1.239639378) ( 1.224893505) ( 1.380118608) ( 0.981922702) + + 12-13 2.658388300 + ( 1.406758501) + + Bond angles + + 1- 3- 4 119.63913872 1- 3-17 119.96237998 1- 6- 7 117.89721129 1- 6-11 115.68748388 + + 2- 4- 3 119.90753904 2- 4-18 119.72660096 2- 7- 6 120.84666805 2- 7-13 116.08598215 + + 3- 1- 6 121.48459590 3- 1-15 121.06862749 3- 4-18 120.36551966 4- 2- 7 120.22082939 + + 4- 2-16 121.40225388 4- 3-17 120.39822177 5-12- 9 127.58449984 5-12-13 109.66850647 + + 6- 1-15 117.44649237 6- 7-13 122.97344289 6-11- 8 124.14391365 6-11-10 115.58028557 + + 7- 2-16 118.37667032 7- 6-11 126.41211576 7-13-12 120.70751315 8-11-10 120.27074581 + + 9-12-13 122.74543201 11-10-14 108.60737759 12- 5-19 108.76984082 12- 5-20 109.65014127 + + 12- 5-21 110.67480010 19- 5-20 109.81912002 19- 5-21 107.58653370 20- 5-21 110.30052092 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.35052781 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540810. AND WROTE 28893548. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.84 SEC + SORT2 READ 28893548. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.14 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98428 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49582188 2141.708792 -0.24125 0.51459 -0.87450 0 start + 2 0.000D+00 0.314D-04 -648.49583058 2141.714302 -0.24188 0.51490 -0.87404 1 diag + 3 0.559D-04 0.359D-05 -648.49583058 2141.709970 -0.24176 0.51421 -0.87490 2 diag + 4 0.992D-05 0.565D-05 -648.49583068 2141.710738 -0.24188 0.51478 -0.87421 3 diag + 5 0.593D-05 0.859D-06 -648.49583068 2141.712130 -0.24180 0.51470 -0.87431 4 diag + 6 0.118D-05 0.310D-06 -648.49583068 2141.712040 -0.24185 0.51472 -0.87430 5 diag + 7 0.396D-06 0.115D-06 -648.49583068 2141.711677 -0.24182 0.51470 -0.87430 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495830680347 + Nuclear energy 778.35052781 + One-electron energy -2428.02634690 + Two-electron energy 1070.85583863 + SCF exchange energy -82.22928435 Factor= 0.2000 + Density functional -69.67585022 B88=-82.68172893 DIRAC=-74.59017342 LYP= -3.26398729 VWN3= -8.07348323 + Virial quotient -1.00563571 + !RKS STATE 1.1 Dipole moment -0.24182138 0.51470440 -0.87429604 + Dipole moment /Debye -0.61460839 1.30816241 -2.22209333 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201828 -19.198934 -19.151358 -19.150858 -10.341562 -10.337232 -10.276059 -10.225833 -10.213779 -10.209802 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207868 -10.205394 -10.198523 -1.123450 -1.113941 -1.039881 -1.030458 -0.882214 -0.792076 -0.786057 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751360 -0.683808 -0.647273 -0.613754 -0.591636 -0.532198 -0.510109 -0.498726 -0.486365 -0.473368 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471183 -0.460063 -0.453753 -0.450243 -0.418266 -0.408981 -0.403863 -0.393485 -0.383360 -0.369202 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363931 -0.325365 -0.313479 -0.288606 -0.284610 -0.273485 -0.260817 -0.064546 -0.019855 + + HOMO 47.1 -0.260817 = -7.0972eV + LUMO 48.1 -0.064546 = -1.7564eV + LUMO-HOMO 0.196271 = 5.3408eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.68 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1932.57 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 + REAL TIME * 2241.87 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1932.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49583068 + C 2.0908620082 -0.1651275766 0.3308779370 + C 0.7777843238 2.1120948921 -0.5903032722 + C 2.8249710507 0.9797660274 0.0327927824 + C 2.1652216995 2.1234235630 -0.4349437231 + C -3.6534548063 0.9309748896 -0.0190611445 + C 0.6903050397 -0.2033165019 0.1741610900 + C 0.0461513635 0.9628282302 -0.2864768120 + O 0.6489066475 -2.4849973898 0.9317846758 + O -1.9233777713 1.1608379710 1.6928379003 + O -1.3189464211 -1.5464756193 0.2891360501 + C 0.0432577780 -1.4916199368 0.5038869430 + C -2.2627372517 1.0491592143 0.5212035304 + O -1.3390550961 1.0249892993 -0.5395493017 + H -1.6416483632 -2.4364446277 0.5498865309 + H 2.5778458002 -1.0637965601 0.6902011488 + H 0.2428113130 2.9832315266 -0.9487506154 + H 3.9016351046 0.9811590104 0.1604731000 + H 2.7260123726 3.0206402463 -0.6744235667 + H -3.7865953391 -0.0741386353 -0.4324445931 + H -4.3733408662 1.0995327953 0.7817952869 + H -3.8144285860 1.6459591819 -0.8305639467 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000015065 -0.000009689 -0.000008103 + 2 -0.000018704 -0.000006494 -0.000008190 + 3 0.000000457 0.000024929 0.000041164 + 4 0.000010577 -0.000002089 0.000048132 + 5 -0.000075450 0.000066648 -0.000043176 + 6 -0.000004602 -0.000014079 -0.000023869 + 7 0.000026309 0.000023335 0.000020653 + 8 -0.000007223 0.000015988 -0.000019893 + 9 -0.000032982 0.000084267 -0.000118262 + 10 0.000001017 0.000012693 0.000005499 + 11 -0.000029493 -0.000022664 -0.000018077 + 12 0.000000432 -0.000162905 0.000184283 + 13 0.000041748 0.000025062 -0.000074905 + 14 0.000001008 0.000008484 -0.000017968 + 15 0.000000483 -0.000005296 -0.000009960 + 16 0.000008274 -0.000008248 0.000011317 + 17 0.000001988 -0.000016938 -0.000020463 + 18 0.000016450 -0.000014606 -0.000017366 + 19 0.000014403 0.000095224 0.000022835 + 20 0.000074579 -0.000036053 -0.000012271 + 21 -0.000014206 -0.000057569 0.000058620 + + Nuclear force contribution to virial = -0.000839915 + Reading points 1 to 20 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 20 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49583874 -648.49583068 0.00000000 + GX1 / ANGSTROM 2.09082265 2.09086201 2.09091410 -0.00002847 -0.00000000 + GY1 / ANGSTROM -0.16496648 -0.16512758 -0.16511330 -0.00001831 -0.00000000 + GZ1 / ANGSTROM 0.33129707 0.33087794 0.33076252 -0.00001531 -0.00000000 + GX2 / ANGSTROM 0.77748461 0.77778432 0.77772413 -0.00003535 -0.00000000 + GY2 / ANGSTROM 2.11209771 2.11209489 2.11222142 -0.00001227 0.00000000 + GZ2 / ANGSTROM -0.59007035 -0.59030327 -0.59000275 -0.00001548 0.00000000 + GX3 / ANGSTROM 2.82481642 2.82497105 2.82499704 0.00000086 0.01285888 + GY3 / ANGSTROM 0.98008278 0.97976603 0.97978275 0.00004711 0.02558419 + GZ3 / ANGSTROM 0.03324565 0.03279278 0.03260141 0.00007779 0.03540335 + GX4 / ANGSTROM 2.16495866 2.16522170 2.16518267 0.00001999 0.04461537 + GY4 / ANGSTROM 2.12356312 2.12342356 2.12351265 -0.00000395 0.04867656 + GZ4 / ANGSTROM -0.43472706 -0.43494372 -0.43488191 0.00009096 0.05750136 + GX5 / ANGSTROM -3.65338209 -3.65345481 -3.65339645 -0.00014258 0.07015651 + GY5 / ANGSTROM 0.93153033 0.93097489 0.93107732 0.00012595 0.07682703 + GZ5 / ANGSTROM -0.01835885 -0.01906114 -0.01905682 -0.00008159 0.09789699 + GX6 / ANGSTROM 0.69043476 0.69030504 0.69034316 -0.00000870 0.11249941 + GY6 / ANGSTROM -0.20341702 -0.20331650 -0.20327684 -0.00002661 0.17948399 + GZ6 / ANGSTROM 0.17411489 0.17416109 0.17421883 -0.00004511 0.20085722 + GX7 / ANGSTROM 0.04599271 0.04615136 0.04610601 0.00004972 0.21810086 + GY7 / ANGSTROM 0.96284125 0.96282823 0.96294356 0.00004410 0.26087423 + GZ7 / ANGSTROM -0.28600852 -0.28647681 -0.28616453 0.00003903 0.26759460 + GX8 / ANGSTROM 0.64938768 0.64890665 0.64894410 -0.00001365 0.27237429 + GY8 / ANGSTROM -2.48556237 -2.48499739 -2.48502220 0.00003021 0.30768374 + GZ8 / ANGSTROM 0.93077255 0.93178468 0.93181365 -0.00003759 0.32070180 + GX9 / ANGSTROM -1.92289020 -1.92337777 -1.92354745 -0.00006233 0.34014167 + GY9 / ANGSTROM 1.16132585 1.16083797 1.16006404 0.00015924 0.35220308 + GZ9 / ANGSTROM 1.69428712 1.69283790 1.69346440 -0.00022348 0.36972762 + GX10 / ANGSTROM -1.31827728 -1.31894642 -1.31879651 0.00000192 0.42600950 + GY10 / ANGSTROM -1.54765350 -1.54647562 -1.54662538 0.00002399 0.45460967 + GZ10 / ANGSTROM 0.28705922 0.28913605 0.28862589 0.00001039 0.51960058 + GX11 / ANGSTROM 0.04354989 0.04325778 0.04332619 -0.00005573 0.57542707 + GY11 / ANGSTROM -1.49215308 -1.49161994 -1.49164809 -0.00004283 0.73076895 + GZ11 / ANGSTROM 0.50286964 0.50388694 0.50379724 -0.00003416 0.85225452 + GX12 / ANGSTROM -2.26263057 -2.26273725 -2.26279990 0.00000082 1.07197338 + GY12 / ANGSTROM 1.04945834 1.04915921 1.04905282 -0.00030785 1.16214725 + GZ12 / ANGSTROM 0.52251839 0.52120353 0.52166534 0.00034824 1.31575909 + GX13 / ANGSTROM -1.33935615 -1.33905510 -1.33912255 0.00007889 1.65632447 + GY13 / ANGSTROM 1.02498778 1.02498930 1.02530798 0.00004736 2.10953149 + GZ13 / ANGSTROM -0.53866931 -0.53954930 -0.53902422 -0.00014155 2.13914240 + GX14 / ANGSTROM -1.64063364 -1.64164836 -1.64153141 0.00000190 2.18473800 + GY14 / ANGSTROM -2.43791535 -2.43644463 -2.43659451 0.00001603 2.37052473 + GZ14 / ANGSTROM 0.54750977 0.54988653 0.54938453 -0.00003396 3.08462220 + GX15 / ANGSTROM 2.57782454 2.57784580 2.57790445 0.00000091 3.23254676 + GY15 / ANGSTROM -1.06359840 -1.06379656 -1.06381974 -0.00001001 3.71558930 + GZ15 / ANGSTROM 0.69071675 0.69020115 0.68998498 -0.00001882 3.87632248 + GX16 / ANGSTROM 0.24241412 0.24281131 0.24270696 0.00001564 4.15630513 + GY16 / ANGSTROM 2.98307914 2.98323153 2.98340655 -0.00001559 4.50162158 + GZ16 / ANGSTROM -0.94883853 -0.94875062 -0.94830444 0.00002139 4.80995254 + GX17 / ANGSTROM 3.90151735 3.90163510 3.90170292 0.00000376 4.99590840 + GY17 / ANGSTROM 0.98147706 0.98115901 0.98109761 -0.00003201 5.12342504 + GZ17 / ANGSTROM 0.16067906 0.16047310 0.15994622 -0.00003867 5.59927922 + GX18 / ANGSTROM 2.72556704 2.72601237 2.72589532 0.00003109 5.61968212 + GY18 / ANGSTROM 3.02069274 3.02064025 3.02076050 -0.00002760 6.33724722 + GZ18 / ANGSTROM -0.67492506 -0.67442357 -0.67442093 -0.00003282 6.56435647 + GX19 / ANGSTROM -3.78864712 -3.78659534 -3.78728261 0.00002722 7.05314690 + GY19 / ANGSTROM -0.07564877 -0.07413864 -0.07493583 0.00017995 7.12583536 + GZ19 / ANGSTROM -0.42613858 -0.43244459 -0.43027824 0.00004315 7.26395637 + GX20 / ANGSTROM -4.37515935 -4.37334087 -4.37397806 0.00014093 7.41456209 + GY20 / ANGSTROM 1.10618286 1.09953280 1.10207525 -0.00006813 7.53292523 + GZ20 / ANGSTROM 0.77938418 0.78179529 0.78073495 -0.00002319 8.48803798 + GX21 / ANGSTROM -3.81161402 -3.81442859 -3.81311210 -0.00002685 8.67335001 + GY21 / ANGSTROM 1.64227601 1.64595918 1.64441342 -0.00010879 9.04191346 + GZ21 / ANGSTROM -0.83419802 -0.83056395 -0.83234612 0.00011077 11.19462678 + Convergence: 0.00000000 (line search) 0.00930581 0.00037330 (total) + + Geometry written to block 21 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 21 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951255007 -0.312018918 0.625050577 + 2 C 6.00 1.469685613 3.991520017 -1.114943609 + 3 C 6.00 5.338470725 1.851521072 0.061607728 + 4 C 6.00 4.091602263 4.012857347 -0.821807717 + 5 C 6.00 -6.903918732 1.759481149 -0.036012170 + 6 C 6.00 1.304559515 -0.384137555 0.329225870 + 7 C 6.00 0.087127724 1.819699609 -0.540772587 + 8 O 8.00 1.226326622 -4.696011385 1.760872612 + 9 O 8.00 -3.634977883 2.192203334 3.200183926 + 10 O 8.00 -2.492164222 -2.922698403 0.545423893 + 11 C 6.00 0.081874635 -2.818806376 0.952038804 + 12 C 6.00 -4.276072095 1.982422536 0.985804632 + 13 O 8.00 -2.530574883 1.937551282 -1.018608146 + 14 H 1.00 -3.102044798 -4.604496320 1.038186299 + 15 H 1.00 4.871533397 -2.010327956 1.303882646 + 16 H 1.00 0.458649686 5.637821320 -1.792035690 + 17 H 1.00 7.373149960 1.854005792 0.302254560 + 18 H 1.00 5.151195618 5.708410045 -1.274470858 + 19 H 1.00 -7.156926920 -0.141608200 -0.813108040 + 20 H 1.00 -8.265620637 2.082620407 1.475375244 + 21 H 1.00 -7.205737580 3.107491020 -1.572906212 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631110142 1- 6 2.664152846 1-15 2.047432266 2- 4 2.638338654 2- 7 2.637791227 + ( 1.392323521) ( 1.409808967) ( 1.083454492) ( 1.396148685) ( 1.395859000) + + 2-16 2.047182287 3- 4 2.646975313 3-17 2.048862284 4-18 2.050009987 5-12 2.828319358 + ( 1.083322209) ( 1.400719008) ( 1.084211225) ( 1.084818564) ( 1.496682144) + + 5-19 2.069307094 5-20 2.059840521 5-21 2.066462805 6- 7 2.663819763 6-11 2.794721190 + ( 1.095030152) ( 1.090020658) ( 1.093525020) ( 1.409632707) ( 1.478902759) + + 7-13 2.663565801 8-11 2.342622702 9-12 2.314840260 10-11 2.608027085 10-14 1.855589756 + ( 1.409498317) ( 1.239662543) ( 1.224960708) ( 1.380108494) ( 0.981935808) + + 12-13 2.658278490 + ( 1.406700392) + + Bond angles + + 1- 3- 4 119.63942516 1- 3-17 119.96236556 1- 6- 7 117.89804021 1- 6-11 115.68786904 + + 2- 4- 3 119.90739369 2- 4-18 119.72322615 2- 7- 6 120.84534848 2- 7-13 116.08030842 + + 3- 1- 6 121.48410040 3- 1-15 121.07072366 3- 4-18 120.36905161 4- 2- 7 120.22164501 + + 4- 2-16 121.40183665 4- 3-17 120.39793484 5-12- 9 127.59414685 5-12-13 109.65399193 + + 6- 1-15 117.44488654 6- 7-13 122.98037267 6-11- 8 124.14577201 6-11-10 115.57898571 + + 7- 2-16 118.37626744 7- 6-11 126.41088532 7-13-12 120.71696094 8-11-10 120.27010586 + + 9-12-13 122.75037731 11-10-14 108.60795039 12- 5-19 108.76521365 12- 5-20 109.67976490 + + 12- 5-21 110.66967076 19- 5-20 109.80624116 19- 5-21 107.58640345 20- 5-21 110.29281589 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.34125608 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540690. AND WROTE 28893005. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.87 SEC + SORT2 READ 28893005. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.32 SEC, REAL TIME: 2.18 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98210 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49578524 2141.693595 -0.24174 0.51487 -0.87487 0 start + 2 0.000D+00 0.136D-04 -648.49578689 2141.693865 -0.24182 0.51496 -0.87508 1 diag + 3 0.264D-04 0.152D-05 -648.49578691 2141.693556 -0.24160 0.51508 -0.87526 2 diag + 4 0.384D-05 0.159D-05 -648.49578691 2141.693924 -0.24173 0.51500 -0.87506 3 diag + 5 0.166D-05 0.321D-06 -648.49578691 2141.693761 -0.24176 0.51501 -0.87517 4 diag + 6 0.521D-06 0.251D-06 -648.49578691 2141.693807 -0.24173 0.51501 -0.87511 5 diag + 7 0.263D-06 0.525D-07 -648.49578691 2141.693814 -0.24174 0.51501 -0.87512 6 diag + 8 0.605D-07 0.129D-07 -648.49578691 2141.693824 -0.24173 0.51501 -0.87511 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495786914467 + Nuclear energy 778.34125608 + One-electron energy -2428.00824085 + Two-electron energy 1070.84691183 + SCF exchange energy -82.22915462 Factor= 0.2000 + Density functional -69.67571396 B88=-82.68156624 DIRAC=-74.59003943 LYP= -3.26398195 VWN3= -8.07346180 + Virial quotient -1.00563642 + !RKS STATE 1.1 Dipole moment -0.24173167 0.51500963 -0.87511476 + Dipole moment /Debye -0.61438039 1.30893817 -2.22417418 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201826 -19.198942 -19.151352 -19.150855 -10.341564 -10.337239 -10.276066 -10.225842 -10.213777 -10.209797 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207866 -10.205395 -10.198520 -1.123445 -1.113934 -1.039860 -1.030447 -0.882215 -0.792075 -0.786058 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751336 -0.683809 -0.647277 -0.613756 -0.591640 -0.532194 -0.510107 -0.498701 -0.486357 -0.473371 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471181 -0.460047 -0.453745 -0.450239 -0.418219 -0.408975 -0.403858 -0.393472 -0.383356 -0.369191 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363932 -0.325359 -0.313486 -0.288601 -0.284602 -0.273484 -0.260812 -0.064547 -0.019866 + + HOMO 47.1 -0.260812 = -7.0971eV + LUMO 48.1 -0.064547 = -1.7564eV + LUMO-HOMO 0.196266 = 5.3407eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 2034.73 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 + REAL TIME * 2352.74 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2034.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578691 + C 2.0909140968 -0.1651133001 0.3307625197 + C 0.7777241307 2.1122214220 -0.5900027471 + C 2.8249970386 0.9797827531 0.0326014054 + C 2.1651826657 2.1235126511 -0.4348819142 + C -3.6533964458 0.9310773238 -0.0190568197 + C 0.6903431629 -0.2032768395 0.1742188269 + C 0.0461060059 0.9629435604 -0.2861645284 + O 0.6489440989 -2.4850221983 0.9318136541 + O -1.9235474507 1.1600640419 1.6934643980 + O -1.3187965074 -1.5466253835 0.2886258933 + C 0.0433261907 -1.4916480907 0.5037972373 + C -2.2627998965 1.0490528248 0.5216653438 + O -1.3391225536 1.0253079798 -0.5390242155 + H -1.6415314083 -2.4365945117 0.5493845279 + H 2.5779044467 -1.0638197371 0.6899849794 + H 0.2427069608 2.9834065512 -0.9483044449 + H 3.9017029173 0.9810976105 0.1599462244 + H 2.7258953204 3.0207604952 -0.6744209317 + H -3.7872826125 -0.0749358322 -0.4302782433 + H -4.3739780591 1.1020752543 0.7807349538 + H -3.8131121015 1.6444134250 -0.8323461192 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000015294 -0.000013882 -0.000002778 + 2 -0.000009345 -0.000019204 0.000000464 + 3 -0.000003800 0.000023625 0.000041192 + 4 0.000011972 0.000005977 0.000054329 + 5 -0.000026757 0.000109980 -0.000018175 + 6 0.000017769 -0.000012560 -0.000026792 + 7 0.000006882 0.000024572 0.000017901 + 8 0.000003860 -0.000015321 -0.000010813 + 9 -0.000002023 0.000088483 -0.000019092 + 10 0.000031736 0.000006519 0.000007976 + 11 -0.000047424 -0.000000328 -0.000025054 + 12 -0.000100516 -0.000235023 0.000024878 + 13 -0.000010514 0.000026520 0.000037569 + 14 -0.000005567 -0.000001091 -0.000011980 + 15 -0.000002983 -0.000006252 -0.000004882 + 16 0.000010896 0.000009471 -0.000004764 + 17 0.000003949 -0.000018919 -0.000028266 + 18 0.000008919 -0.000011764 -0.000019247 + 19 0.000037451 0.000005995 -0.000016976 + 20 0.000022834 -0.000017409 -0.000017218 + 21 0.000067954 0.000050612 0.000021730 + + Nuclear force contribution to virial = -0.000370058 + Reading points 1 to 21 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 21 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49583068 -648.49578691 0.00000000 + GX1 / ANGSTROM 2.09086201 2.09091410 2.09077365 -0.00002890 -0.00000000 + GY1 / ANGSTROM -0.16512758 -0.16511330 -0.16505787 -0.00002623 -0.00000000 + GZ1 / ANGSTROM 0.33087794 0.33076252 0.32982343 -0.00000525 0.00000000 + GX2 / ANGSTROM 0.77778432 0.77772413 0.77814127 -0.00001766 0.00000000 + GY2 / ANGSTROM 2.11209489 2.11222142 2.11371570 -0.00003629 0.00000000 + GZ2 / ANGSTROM -0.59030327 -0.59000275 -0.58833041 0.00000088 0.00000000 + GX3 / ANGSTROM 2.82497105 2.82499704 2.82525310 -0.00000718 0.01286625 + GY3 / ANGSTROM 0.97976603 0.97978275 0.97966048 0.00004464 0.02559248 + GZ3 / ANGSTROM 0.03279278 0.03260141 0.03189058 0.00007784 0.03542086 + GX4 / ANGSTROM 2.16522170 2.16518267 2.16569665 0.00002262 0.04462075 + GY4 / ANGSTROM 2.12342356 2.12351265 2.12412296 0.00001129 0.04875588 + GZ4 / ANGSTROM -0.43494372 -0.43488191 -0.43425344 0.00010267 0.05751838 + GX5 / ANGSTROM -3.65345481 -3.65339645 -3.65279703 -0.00005056 0.07025717 + GY5 / ANGSTROM 0.93097489 0.93107732 0.93002555 0.00020783 0.07689252 + GZ5 / ANGSTROM -0.01906114 -0.01905682 -0.01836927 -0.00003435 0.09834752 + GX6 / ANGSTROM 0.69030504 0.69034316 0.69013553 0.00003358 0.11249309 + GY6 / ANGSTROM -0.20331650 -0.20327684 -0.20240855 -0.00002374 0.17954767 + GZ6 / ANGSTROM 0.17416109 0.17421883 0.17399072 -0.00005063 0.20117753 + GX7 / ANGSTROM 0.04615136 0.04610601 0.04605023 0.00001301 0.22146115 + GY7 / ANGSTROM 0.96282823 0.96294356 0.96456660 0.00004644 0.26113057 + GZ7 / ANGSTROM -0.28647681 -0.28616453 -0.28502866 0.00003383 0.26760762 + GX8 / ANGSTROM 0.64890665 0.64894410 0.64767213 0.00000729 0.27239593 + GY8 / ANGSTROM -2.48499739 -2.48502220 -2.48430185 -0.00002895 0.30795388 + GZ8 / ANGSTROM 0.93178468 0.93181365 0.93185265 -0.00002043 0.32113862 + GX9 / ANGSTROM -1.92337777 -1.92354745 -1.92375152 -0.00000382 0.34021357 + GY9 / ANGSTROM 1.16083797 1.16006404 1.15584873 0.00016721 0.35371835 + GZ9 / ANGSTROM 1.69283790 1.69346440 1.69675167 -0.00003608 0.36978234 + GX10 / ANGSTROM -1.31894642 -1.31879651 -1.31886954 0.00005997 0.42666903 + GY10 / ANGSTROM -1.54647562 -1.54662538 -1.54627768 0.00001232 0.45660417 + GZ10 / ANGSTROM 0.28913605 0.28862589 0.28441215 0.00001507 0.52033374 + GX11 / ANGSTROM 0.04325778 0.04332619 0.04271553 -0.00008962 0.57543090 + GY11 / ANGSTROM -1.49161994 -1.49164809 -1.49085687 -0.00000062 0.73141430 + GZ11 / ANGSTROM 0.50388694 0.50379724 0.50274160 -0.00004734 0.85398288 + GX12 / ANGSTROM -2.26273725 -2.26279990 -2.26266536 -0.00018995 1.07390227 + GY12 / ANGSTROM 1.04915921 1.04905282 1.04874826 -0.00044413 1.16238856 + GZ12 / ANGSTROM 0.52120353 0.52166534 0.52412626 0.00004701 1.31570672 + GX13 / ANGSTROM -1.33905510 -1.33912255 -1.33925478 -0.00001987 1.65626694 + GY13 / ANGSTROM 1.02498930 1.02530798 1.02884570 0.00005012 2.10947037 + GZ13 / ANGSTROM -0.53954930 -0.53902422 -0.53649184 0.00007099 2.13938029 + GX14 / ANGSTROM -1.64164836 -1.64153141 -1.64209852 -0.00001052 2.18475146 + GY14 / ANGSTROM -2.43644463 -2.43659451 -2.43610271 -0.00000206 2.37070241 + GZ14 / ANGSTROM 0.54988653 0.54938453 0.54531286 -0.00002264 3.08536431 + GX15 / ANGSTROM 2.57784580 2.57790445 2.57735058 -0.00000564 3.23476545 + GY15 / ANGSTROM -1.06379656 -1.06381974 -1.06427965 -0.00001182 3.71820456 + GZ15 / ANGSTROM 0.69020115 0.68998498 0.68832896 -0.00000923 3.87820581 + GX16 / ANGSTROM 0.24281131 0.24270696 0.24322354 0.00002059 4.15624245 + GY16 / ANGSTROM 2.98323153 2.98340655 2.98555269 0.00001790 4.50512775 + GZ16 / ANGSTROM -0.94875062 -0.94830444 -0.94538433 -0.00000900 4.81005295 + GX17 / ANGSTROM 3.90163510 3.90170292 3.90213335 0.00000746 4.99632777 + GY17 / ANGSTROM 0.98115901 0.98109761 0.98010957 -0.00003575 5.12353473 + GZ17 / ANGSTROM 0.16047310 0.15994622 0.15786930 -0.00005342 5.59983031 + GX18 / ANGSTROM 2.72601237 2.72589532 2.72649284 0.00001685 5.61981273 + GY18 / ANGSTROM 3.02064025 3.02076050 3.02127018 -0.00002223 6.33749090 + GZ18 / ANGSTROM -0.67442357 -0.67442093 -0.67394703 -0.00003637 6.56443117 + GX19 / ANGSTROM -3.78659534 -3.78728261 -3.79096679 0.00007077 7.05283021 + GY19 / ANGSTROM -0.07413864 -0.07493583 -0.08276882 0.00001133 7.12578995 + GZ19 / ANGSTROM -0.43244459 -0.43027824 -0.41321486 -0.00003208 7.26390439 + GX20 / ANGSTROM -4.37334087 -4.37397806 -4.37697999 0.00004315 7.41439145 + GY20 / ANGSTROM 1.09953280 1.10207525 1.11775259 -0.00003290 7.53289795 + GZ20 / ANGSTROM 0.78179529 0.78073495 0.77511431 -0.00003254 8.48770212 + GX21 / ANGSTROM -3.81442859 -3.81311210 -3.80607488 0.00012841 8.67353376 + GY21 / ANGSTROM 1.64595918 1.64441342 1.63051499 0.00009564 9.04139017 + GZ21 / ANGSTROM -0.83056395 -0.83234612 -0.84467464 0.00004106 11.19402938 + Convergence: 0.00000000 (line search) 0.06484746 0.00033922 (total) + + Geometry written to block 22 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 22 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.950989606 -0.311914168 0.623275952 + 2 C 6.00 1.470473898 3.994343797 -1.111783358 + 3 C 6.00 5.338954612 1.851290011 0.060264462 + 4 C 6.00 4.092573553 4.014010658 -0.820620075 + 5 C 6.00 -6.902785999 1.757493578 -0.034712884 + 6 C 6.00 1.304167145 -0.382496728 0.328794806 + 7 C 6.00 0.087022332 1.822766700 -0.538626102 + 8 O 8.00 1.223922946 -4.694650117 1.760946297 + 9 O 8.00 -3.635363510 2.184237543 3.206395974 + 10 O 8.00 -2.492302243 -2.922041332 0.537461065 + 11 C 6.00 0.080720659 -2.817311183 0.950043930 + 12 C 6.00 -4.275817859 1.981846997 0.990455087 + 13 O 8.00 -2.530824763 1.944236601 -1.013822644 + 14 H 1.00 -3.103116483 -4.603566944 1.030491959 + 15 H 1.00 4.870486735 -2.011197075 1.300753223 + 16 H 1.00 0.459625888 5.641876936 -1.786517463 + 17 H 1.00 7.373963365 1.852138661 0.298329741 + 18 H 1.00 5.152324770 5.709373218 -1.273575310 + 19 H 1.00 -7.163889011 -0.156410395 -0.780862928 + 20 H 1.00 -8.271293466 2.112246278 1.464753763 + 21 H 1.00 -7.192439159 3.081226778 -1.596203735 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631136849 1- 6 2.664088997 1-15 2.047440553 2- 4 2.638289113 2- 7 2.637838995 + ( 1.392337654) ( 1.409775180) ( 1.083458877) ( 1.396122469) ( 1.395884277) + + 2-16 2.047301945 3- 4 2.647033039 3-17 2.048886630 4-18 2.049998853 5-12 2.828827573 + ( 1.083385529) ( 1.400749556) ( 1.084224108) ( 1.084812672) ( 1.496951080) + + 5-19 2.070734916 5-20 2.060840215 5-21 2.067467585 6- 7 2.664028400 6-11 2.794833306 + ( 1.095785723) ( 1.090549673) ( 1.094056726) ( 1.409743113) ( 1.478962089) + + 7-13 2.663398226 8-11 2.342834948 9-12 2.315499453 10-11 2.607995375 10-14 1.855721392 + ( 1.409409639) ( 1.239774859) ( 1.225309538) ( 1.380091714) ( 0.982005467) + + 12-13 2.657732994 + ( 1.406411728) + + Bond angles + + 1- 3- 4 119.64032474 1- 3-17 119.96162778 1- 6- 7 117.90325774 1- 6-11 115.68519372 + + 2- 4- 3 119.90780342 2- 4-18 119.70669262 2- 7- 6 120.83740321 2- 7-13 116.05167492 + + 3- 1- 6 121.48167466 3- 1-15 121.08110646 3- 4-18 120.38523729 4- 2- 7 120.22539628 + + 4- 2-16 121.40537020 4- 3-17 120.39766979 5-12- 9 127.63346293 5-12-13 109.59083458 + + 6- 1-15 117.43693335 6- 7-13 123.01880540 6-11- 8 124.15419523 6-11-10 115.57561784 + + 7- 2-16 118.36899060 7- 6-11 126.40832595 7-13-12 120.75968132 8-11-10 120.26438828 + + 9-12-13 122.77478768 11-10-14 108.60821814 12- 5-19 108.72228489 12- 5-20 109.83624053 + + 12- 5-21 110.67293094 19- 5-20 109.72752373 19- 5-21 107.57561815 20- 5-21 110.26010570 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.32818196 + + + Eigenvalues of metric + + 1 0.552E-03 0.182E-02 0.309E-02 0.448E-02 0.554E-02 0.613E-02 0.740E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540558. AND WROTE 28894184. INTEGRALS IN 87 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 2.71 SEC + SORT2 READ 28894184. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.24 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 364.9 MBYTE, TOTAL: 501.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Computed new grid on record 1800.1 in CPU time 1.0 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49570673 2141.670144 -0.24102 0.51372 -0.87750 0 start + 2 0.000D+00 0.930D-04 -648.49578437 2141.658639 -0.24043 0.51457 -0.87718 1 diag + 3 0.166D-03 0.107D-04 -648.49578495 2141.665524 -0.23980 0.51421 -0.87760 2 diag + 4 0.266D-04 0.100D-04 -648.49578531 2141.665411 -0.23977 0.51419 -0.87710 3 diag + 5 0.113D-04 0.272D-05 -648.49578532 2141.661748 -0.24037 0.51452 -0.87745 4 diag + 6 0.420D-05 0.165D-05 -648.49578533 2141.662745 -0.23996 0.51426 -0.87722 5 diag + 7 0.201D-05 0.555D-06 -648.49578533 2141.662984 -0.24006 0.51435 -0.87730 6 diag + 8 0.574D-06 0.680D-07 -648.49578533 2141.663061 -0.24003 0.51432 -0.87726 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495785330581 + Nuclear energy 778.32818196 + One-electron energy -2427.98072816 + Two-electron energy 1070.83153053 + SCF exchange energy -82.22784787 Factor= 0.2000 + Density functional -69.67476966 B88=-82.68044889 DIRAC=-74.58893340 LYP= -3.26393475 VWN3= -8.07339281 + Virial quotient -1.00564385 + !RKS STATE 1.1 Dipole moment -0.24003444 0.51431815 -0.87725742 + Dipole moment /Debye -0.61006673 1.30718073 -2.22961992 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201884 -19.199090 -19.151370 -19.150889 -10.341608 -10.337321 -10.276136 -10.225908 -10.213800 -10.209839 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207889 -10.205434 -10.198679 -1.123467 -1.113953 -1.039808 -1.030435 -0.882253 -0.792091 -0.786093 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751229 -0.683855 -0.647329 -0.613808 -0.591702 -0.532204 -0.510157 -0.498621 -0.486353 -0.473436 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471216 -0.459996 -0.453737 -0.450258 -0.417993 -0.408977 -0.403860 -0.393461 -0.383390 -0.369171 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363968 -0.325390 -0.313595 -0.288623 -0.284601 -0.273506 -0.260811 -0.064591 -0.019986 + + HOMO 47.1 -0.260811 = -7.0970eV + LUMO 48.1 -0.064591 = -1.7576eV + LUMO-HOMO 0.196220 = 5.3394eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 2134.59 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 + REAL TIME * 2459.71 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2134.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578533 + C 2.0907736527 -0.1650578691 0.3298234288 + C 0.7781412731 2.1137157023 -0.5883304145 + C 2.8252531005 0.9796604812 0.0318905798 + C 2.1656966503 2.1241229570 -0.4342534408 + C -3.6527970291 0.9300255467 -0.0183692671 + C 0.6901355300 -0.2024085509 0.1739907177 + C 0.0460502350 0.9645665951 -0.2850286574 + O 0.6476721287 -2.4843018462 0.9318526468 + O -1.9237515158 1.1558487267 1.6967516725 + O -1.3188695448 -1.5462776764 0.2844121461 + C 0.0427155329 -1.4908568685 0.5027415956 + C -2.2626653606 1.0487482626 0.5241262587 + O -1.3392547848 1.0288456981 -0.5364918373 + H -1.6420985198 -2.4361027071 0.5453128588 + H 2.5773505768 -1.0642796547 0.6883289603 + H 0.2432235445 2.9855526906 -0.9453843251 + H 3.9021333525 0.9801095674 0.1578692996 + H 2.7264928418 3.0212701847 -0.6739470281 + H -3.7909667924 -0.0827688164 -0.4132148650 + H -4.3769799913 1.1177525903 0.7751143080 + H -3.8060748803 1.6305149868 -0.8446746374 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000009185 -0.000044254 -0.000000625 + 2 0.000028680 -0.000025647 0.000004587 + 3 -0.000026269 0.000016384 0.000073743 + 4 0.000013763 0.000027178 0.000087255 + 5 0.000396530 0.000054574 0.000238651 + 6 0.000142593 -0.000003859 -0.000025785 + 7 -0.000107955 -0.000011156 -0.000067988 + 8 0.000068532 -0.000178022 0.000022729 + 9 0.000163876 0.000113603 0.000508877 + 10 0.000078658 0.000027843 -0.000052591 + 11 -0.000145379 0.000128991 -0.000018231 + 12 0.000125113 -0.000203582 -0.000424653 + 13 -0.000139821 0.000123704 0.000095414 + 14 -0.000036816 -0.000050714 0.000023848 + 15 -0.000021845 -0.000011866 0.000013439 + 16 -0.000017631 0.000043769 -0.000016457 + 17 0.000015800 -0.000031044 -0.000058523 + 18 -0.000023534 -0.000001629 -0.000043633 + 19 -0.000084312 -0.000388744 -0.000136250 + 20 -0.000378011 0.000082948 0.000062931 + 21 -0.000042787 0.000331522 -0.000286740 + + Nuclear force contribution to virial = 0.004614789 + Reading points 1 to 22 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 22 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49578691 -648.49578533 0.00000000 + GX1 / ANGSTROM 2.09091410 2.09077365 2.09083035 -0.00001736 -0.00000000 + GY1 / ANGSTROM -0.16511330 -0.16505787 -0.16512066 -0.00008363 -0.00000000 + GZ1 / ANGSTROM 0.33076252 0.32982343 0.33028781 -0.00000118 -0.00000000 + GX2 / ANGSTROM 0.77772413 0.77814127 0.77795498 0.00005420 -0.00000000 + GY2 / ANGSTROM 2.11222142 2.11371570 2.11279992 -0.00004847 0.00000000 + GZ2 / ANGSTROM -0.59000275 -0.58833041 -0.58943428 0.00000867 0.00000000 + GX3 / ANGSTROM 2.82499704 2.82525310 2.82510675 -0.00004964 0.01286710 + GY3 / ANGSTROM 0.97978275 0.97966048 0.97969219 0.00003096 0.02559234 + GZ3 / ANGSTROM 0.03260141 0.03189058 0.03231129 0.00013935 0.03540961 + GX4 / ANGSTROM 2.16518267 2.16569665 2.16543370 0.00002601 0.04454815 + GY4 / ANGSTROM 2.12351265 2.12412296 2.12373746 0.00005136 0.04874126 + GZ4 / ANGSTROM -0.43488191 -0.43425344 -0.43463298 0.00016489 0.05751695 + GX5 / ANGSTROM -3.65339645 -3.65279703 -3.65329490 0.00074933 0.07017509 + GY5 / ANGSTROM 0.93107732 0.93002555 0.93064974 0.00010313 0.07688302 + GZ5 / ANGSTROM -0.01905682 -0.01836927 -0.01886678 0.00045098 0.09819815 + GX6 / ANGSTROM 0.69034316 0.69013553 0.69020876 0.00026946 0.11241832 + GY6 / ANGSTROM -0.20327684 -0.20240855 -0.20293320 -0.00000729 0.17951869 + GZ6 / ANGSTROM 0.17421883 0.17399072 0.17406087 -0.00004873 0.20043607 + GX7 / ANGSTROM 0.04610601 0.04605023 0.04610835 -0.00020401 0.22126294 + GY7 / ANGSTROM 0.96294356 0.96456660 0.96356285 -0.00002108 0.26052053 + GZ7 / ANGSTROM -0.28616453 -0.28502866 -0.28591102 -0.00012848 0.26759103 + GX8 / ANGSTROM 0.64894410 0.64767213 0.64849720 0.00012951 0.27234584 + GY8 / ANGSTROM -2.48502220 -2.48430185 -2.48458606 -0.00033641 0.30784349 + GZ8 / ANGSTROM 0.93181365 0.93185265 0.93206941 0.00004295 0.32078768 + GX9 / ANGSTROM -1.92354745 -1.92375152 -1.92371424 0.00030968 0.34014738 + GY9 / ANGSTROM 1.16006404 1.15584873 1.15832208 0.00021468 0.35264876 + GZ9 / ANGSTROM 1.69346440 1.69675167 1.69434155 0.00096164 0.36965669 + GX10 / ANGSTROM -1.31879651 -1.31886954 -1.31885652 0.00014864 0.42591557 + GY10 / ANGSTROM -1.54662538 -1.54627768 -1.54654497 0.00005261 0.45457995 + GZ10 / ANGSTROM 0.28862589 0.28441215 0.28719082 -0.00009938 0.51947650 + GX11 / ANGSTROM 0.04332619 0.04271553 0.04309651 -0.00027473 0.57535857 + GY11 / ANGSTROM -1.49164809 -1.49085687 -1.49129545 0.00024376 0.73131369 + GZ11 / ANGSTROM 0.50379724 0.50274160 0.50351560 -0.00003445 0.85354405 + GX12 / ANGSTROM -2.26279990 -2.26266536 -2.26281966 0.00023643 1.07283917 + GY12 / ANGSTROM 1.04905282 1.04874826 1.04895678 -0.00038471 1.16224406 + GZ12 / ANGSTROM 0.52166534 0.52412626 0.52226388 -0.00080248 1.31529044 + GX13 / ANGSTROM -1.33912255 -1.33925478 -1.33913044 -0.00026422 1.65538612 + GY13 / ANGSTROM 1.02530798 1.02884570 1.02670543 0.00023377 2.10823964 + GZ13 / ANGSTROM -0.53902422 -0.53649184 -0.53829889 0.00018031 2.13929322 + GX14 / ANGSTROM -1.64153141 -1.64209852 -1.64171259 -0.00006957 2.18461902 + GY14 / ANGSTROM -2.43659451 -2.43610271 -2.43644160 -0.00009583 2.37074089 + GZ14 / ANGSTROM 0.54938453 0.54531286 0.54809324 0.00004507 3.08501936 + GX15 / ANGSTROM 2.57790445 2.57735058 2.57765961 -0.00004128 3.23421447 + GY15 / ANGSTROM -1.06381974 -1.06427965 -1.06403939 -0.00002242 3.71651153 + GZ15 / ANGSTROM 0.68998498 0.68832896 0.68920527 0.00002540 3.87063044 + GX16 / ANGSTROM 0.24270696 0.24322354 0.24300709 -0.00003332 4.15584951 + GY16 / ANGSTROM 2.98340655 2.98555269 2.98427094 0.00008271 4.49505344 + GZ16 / ANGSTROM -0.94830444 -0.94538433 -0.94718155 -0.00003110 4.80905032 + GX17 / ANGSTROM 3.90170292 3.90213335 3.90185558 0.00002986 4.99526915 + GY17 / ANGSTROM 0.98109761 0.98010957 0.98070033 -0.00005866 5.12204058 + GZ17 / ANGSTROM 0.15994622 0.15786930 0.15931940 -0.00011059 5.59921947 + GX18 / ANGSTROM 2.72589532 2.72649284 2.72623002 -0.00004447 5.61923839 + GY18 / ANGSTROM 3.02076050 3.02127018 3.02097652 -0.00000308 6.33754496 + GZ18 / ANGSTROM -0.67442093 -0.67394703 -0.67399733 -0.00008245 6.56414198 + GX19 / ANGSTROM -3.78728261 -3.79096679 -3.78871270 -0.00015933 7.05115643 + GY19 / ANGSTROM -0.07493583 -0.08276882 -0.07771974 -0.00073462 7.12533834 + GZ19 / ANGSTROM -0.43027824 -0.41321486 -0.42418285 -0.00025747 7.26340916 + GX20 / ANGSTROM -4.37397806 -4.37697999 -4.37467822 -0.00071434 7.41285219 + GY20 / ANGSTROM 1.10207525 1.11775259 1.10761468 0.00015675 7.52413598 + GZ20 / ANGSTROM 0.78073495 0.77511431 0.77904003 0.00011892 8.48587581 + GX21 / ANGSTROM -3.81311210 -3.80607488 -3.81088963 -0.00008086 8.66981819 + GY21 / ANGSTROM 1.64441342 1.63051499 1.63937217 0.00062649 9.03837447 + GZ21 / ANGSTROM -0.83234612 -0.84467464 -0.83667349 -0.00054186 11.19093870 + Convergence: 0.00000000 (line search) 0.04205343 0.00121543 (total) + + Geometry written to block 23 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 23 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951096758 -0.312032829 0.624153505 + 2 C 6.00 1.470121850 3.992613227 -1.113869357 + 3 C 6.00 5.338678055 1.851349929 0.061059490 + 4 C 6.00 4.092076656 4.013282182 -0.821337302 + 5 C 6.00 -6.903726841 1.758673130 -0.035653053 + 6 C 6.00 1.304305539 -0.383488177 0.328927379 + 7 C 6.00 0.087132162 1.820869889 -0.540293531 + 8 O 8.00 1.225482097 -4.695187206 1.761355921 + 9 O 8.00 -3.635293077 2.188911502 3.201841498 + 10 O 8.00 -2.492277633 -2.922546441 0.542711998 + 11 C 6.00 0.081440598 -2.818139976 0.951506596 + 12 C 6.00 -4.276109450 1.982241032 0.986935709 + 13 O 8.00 -2.530589784 1.940192072 -1.017237485 + 14 H 1.00 -3.102387185 -4.604207361 1.035746120 + 15 H 1.00 4.871070719 -2.010743041 1.302409213 + 16 H 1.00 0.459216843 5.639454774 -1.789913725 + 17 H 1.00 7.373438457 1.853255037 0.301070026 + 18 H 1.00 5.151828101 5.708818266 -1.273670370 + 19 H 1.00 -7.159629386 -0.146869027 -0.801589415 + 20 H 1.00 -8.266943752 2.093088404 1.472172308 + 21 H 1.00 -7.201537712 3.097964430 -1.581083765 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631098949 1- 6 2.664163676 1-15 2.047437247 2- 4 2.638304231 2- 7 2.637824639 + ( 1.392317599) ( 1.409814698) ( 1.083457128) ( 1.396130469) ( 1.395876680) + + 2-16 2.047205901 3- 4 2.646996452 3-17 2.048867634 4-18 2.050005108 5-12 2.828434821 + ( 1.083334705) ( 1.400730195) ( 1.084214056) ( 1.084815981) ( 1.496743244) + + 5-19 2.069597916 5-20 2.060031855 5-21 2.066578958 6- 7 2.663878846 6-11 2.794733069 + ( 1.095184049) ( 1.090121907) ( 1.093586485) ( 1.409663973) ( 1.478909045) + + 7-13 2.663490474 8-11 2.342646619 9-12 2.314987249 10-11 2.608071944 10-14 1.855613042 + ( 1.409458455) ( 1.239675199) ( 1.225038491) ( 1.380132232) ( 0.981948130) + + 12-13 2.658066442 + ( 1.406588181) + + Bond angles + + 1- 3- 4 119.63913761 1- 3-17 119.96296443 1- 6- 7 117.89821986 1- 6-11 115.68268149 + + 2- 4- 3 119.90707010 2- 4-18 119.71996414 2- 7- 6 120.84253518 2- 7-13 116.06956438 + + 3- 1- 6 121.48501155 3- 1-15 121.07234497 3- 4-18 120.37263445 4- 2- 7 120.22406397 + + 4- 2-16 121.40274895 4- 3-17 120.39761288 5-12- 9 127.59845560 5-12-13 109.64636803 + + 6- 1-15 117.44236918 6- 7-13 122.99507389 6-11- 8 124.14862576 6-11-10 115.57892131 + + 7- 2-16 118.37294922 7- 6-11 126.41588961 7-13-12 120.73686291 8-11-10 120.26707729 + + 9-12-13 122.75399286 11-10-14 108.60811991 12- 5-19 108.75054189 12- 5-20 109.71275608 + + 12- 5-21 110.67197310 19- 5-20 109.78717413 19- 5-21 107.58498589 20- 5-21 110.29136844 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.34075214 + + + Eigenvalues of metric + + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540654. AND WROTE 28893450. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.81 SEC + SORT2 READ 28893450. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.21 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Computed new grid on record 1800.1 in CPU time 1.0 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49575543 2141.685783 -0.24047 0.51516 -0.87555 0 start + 2 0.000D+00 0.595D-04 -648.49578712 2141.694649 -0.24088 0.51476 -0.87571 1 diag + 3 0.106D-03 0.739D-05 -648.49578730 2141.689418 -0.24123 0.51462 -0.87561 2 diag + 4 0.184D-04 0.788D-05 -648.49578752 2141.689421 -0.24142 0.51503 -0.87574 3 diag + 5 0.898D-05 0.225D-05 -648.49578754 2141.691808 -0.24097 0.51468 -0.87566 4 diag + 6 0.313D-05 0.984D-06 -648.49578754 2141.691538 -0.24120 0.51485 -0.87573 5 diag + 7 0.122D-05 0.378D-06 -648.49578754 2141.691332 -0.24114 0.51480 -0.87568 6 diag + 8 0.384D-06 0.515D-07 -648.49578754 2141.691244 -0.24117 0.51482 -0.87572 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495787539597 + Nuclear energy 778.34075214 + One-electron energy -2428.00661722 + Two-electron energy 1070.84562202 + SCF exchange energy -82.22891821 Factor= 0.2000 + Density functional -69.67554448 B88=-82.68136460 DIRAC=-74.58984191 LYP= -3.26397429 VWN3= -8.07344969 + Virial quotient -1.00563782 + !RKS STATE 1.1 Dipole moment -0.24116501 0.51482042 -0.87572074 + Dipole moment /Debye -0.61294016 1.30845727 -2.22571432 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201840 -19.198992 -19.151334 -19.150862 -10.341578 -10.337262 -10.276097 -10.225864 -10.213784 -10.209806 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207875 -10.205402 -10.198547 -1.123451 -1.113951 -1.039850 -1.030448 -0.882227 -0.792082 -0.786074 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751317 -0.683826 -0.647302 -0.613775 -0.591663 -0.532195 -0.510124 -0.498687 -0.486356 -0.473386 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471193 -0.460039 -0.453745 -0.450243 -0.418171 -0.408974 -0.403861 -0.393476 -0.383369 -0.369189 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363936 -0.325371 -0.313527 -0.288608 -0.284596 -0.273489 -0.260807 -0.064561 -0.019905 + + HOMO 47.1 -0.260807 = -7.0969eV + LUMO 48.1 -0.064561 = -1.7568eV + LUMO-HOMO 0.196247 = 5.3401eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 2233.78 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 + REAL TIME * 2566.36 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2233.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 + 22 -648.49578533 -648.49578754 -0.00000221 0.00071433 0.00121453 0.00002131 0.02769710 0.04205343 0.00917681 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578754 + C 2.0908303548 -0.1651206616 0.3302878096 + C 0.7779549775 2.1127999238 -0.5894342776 + C 2.8251067531 0.9796921880 0.0323112906 + C 2.1654337038 2.1237374639 -0.4346329810 + C -3.6532949014 0.9306497384 -0.0188667832 + C 0.6902087646 -0.2029332034 0.1740608721 + C 0.0461083545 0.9635628460 -0.2859110230 + O 0.6484971957 -2.4845860613 0.9320694104 + O -1.9237142446 1.1583220796 1.6943415475 + O -1.3188565218 -1.5465449690 0.2871908206 + C 0.0430965085 -1.4912954473 0.5035156048 + C -2.2628196644 1.0489567770 0.5222638837 + O -1.3391304390 1.0267054258 -0.5382988933 + H -1.6417125916 -2.4364416011 0.5480932411 + H 2.5776596078 -1.0640393907 0.6892052724 + H 0.2430070876 2.9842709377 -0.9471815493 + H 3.9018555835 0.9807003283 0.1593193961 + H 2.7262300157 3.0209765168 -0.6739973314 + H -3.7887126958 -0.0777197418 -0.4241828494 + H -4.3746782218 1.1076146798 0.7790400332 + H -3.8108896267 1.6393721708 -0.8366734942 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000010034 -0.000021573 -0.000010522 + 2 0.000007410 -0.000017086 0.000005694 + 3 -0.000009077 0.000016445 0.000052378 + 4 0.000006423 0.000012838 0.000054871 + 5 0.000047993 0.000069104 0.000034023 + 6 0.000033216 -0.000010556 -0.000016565 + 7 -0.000025443 0.000004636 -0.000032029 + 8 0.000010574 -0.000044172 -0.000011578 + 9 0.000034653 0.000078239 0.000088237 + 10 0.000030035 -0.000005298 -0.000007037 + 11 -0.000040343 0.000031091 -0.000004950 + 12 -0.000050642 -0.000189321 -0.000105900 + 13 -0.000032281 0.000062459 0.000089885 + 14 -0.000013818 -0.000009762 -0.000003536 + 15 -0.000005710 -0.000008890 -0.000001488 + 16 0.000004655 0.000017237 -0.000003277 + 17 0.000006560 -0.000019829 -0.000032930 + 18 0.000001373 -0.000009652 -0.000021688 + 19 0.000009045 -0.000065875 -0.000038577 + 20 -0.000054785 0.000013314 -0.000006688 + 21 0.000050195 0.000096650 -0.000028322 + + Nuclear force contribution to virial = 0.000574646 + Reading points 1 to 23 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 23 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49578533 -648.49578754 0.00000000 + GX1 / ANGSTROM 2.09077365 2.09083035 2.09083140 -0.00001896 -0.00000000 + GY1 / ANGSTROM -0.16505787 -0.16512066 -0.16511058 -0.00004077 -0.00000000 + GZ1 / ANGSTROM 0.32982343 0.33028781 0.33022275 -0.00001988 -0.00000000 + GX2 / ANGSTROM 0.77814127 0.77795498 0.77800714 0.00001400 0.00000000 + GY2 / ANGSTROM 2.11371570 2.11279992 2.11284813 -0.00003229 0.00000000 + GZ2 / ANGSTROM -0.58833041 -0.58943428 -0.58944668 0.00001076 0.00000000 + GX3 / ANGSTROM 2.82525310 2.82510675 2.82513037 -0.00001715 0.01286606 + GY3 / ANGSTROM 0.97966048 0.97969219 0.97969301 0.00003108 0.02559393 + GZ3 / ANGSTROM 0.03189058 0.03231129 0.03229594 0.00009898 0.03541885 + GX4 / ANGSTROM 2.16569665 2.16543370 2.16547619 0.00001214 0.04460086 + GY4 / ANGSTROM 2.12412296 2.12373746 2.12377367 0.00002426 0.04875355 + GZ4 / ANGSTROM -0.43425344 -0.43463298 -0.43459794 0.00010369 0.05751882 + GX5 / ANGSTROM -3.65279703 -3.65329490 -3.65331627 0.00009069 0.07023775 + GY5 / ANGSTROM 0.93002555 0.93064974 0.93062026 0.00013059 0.07690010 + GZ5 / ANGSTROM -0.01836927 -0.01886678 -0.01883578 0.00006429 0.09832374 + GX6 / ANGSTROM 0.69013553 0.69020876 0.69019731 0.00006277 0.11247563 + GY6 / ANGSTROM -0.20240855 -0.20293320 -0.20289124 -0.00001995 0.17953791 + GZ6 / ANGSTROM 0.17399072 0.17406087 0.17402144 -0.00003130 0.20100184 + GX7 / ANGSTROM 0.04605023 0.04610835 0.04614036 -0.00004808 0.22146367 + GY7 / ANGSTROM 0.96456660 0.96356285 0.96359906 0.00000876 0.26092465 + GZ7 / ANGSTROM -0.28502866 -0.28591102 -0.28599194 -0.00006053 0.26760686 + GX8 / ANGSTROM 0.64767213 0.64849720 0.64836769 0.00001998 0.27238560 + GY8 / ANGSTROM -2.48430185 -2.48458606 -2.48445385 -0.00008347 0.30793171 + GZ8 / ANGSTROM 0.93185265 0.93206941 0.93226103 -0.00002188 0.32105663 + GX9 / ANGSTROM -1.92375152 -1.92371424 -1.92363255 0.00006549 0.34020695 + GY9 / ANGSTROM 1.15584873 1.15832208 1.15783830 0.00014785 0.35351107 + GZ9 / ANGSTROM 1.69675167 1.69434155 1.69421792 0.00016674 0.36974941 + GX10 / ANGSTROM -1.31886954 -1.31885652 -1.31889774 0.00005676 0.42655204 + GY10 / ANGSTROM -1.54627768 -1.54654497 -1.54645909 -0.00001001 0.45613644 + GZ10 / ANGSTROM 0.28441215 0.28719082 0.28701056 -0.00001330 0.52021224 + GX11 / ANGSTROM 0.04271553 0.04309651 0.04304063 -0.00007624 0.57541665 + GY11 / ANGSTROM -1.49085687 -1.49129545 -1.49120910 0.00005875 0.73144318 + GZ11 / ANGSTROM 0.50274160 0.50351560 0.50352957 -0.00000935 0.85390891 + GX12 / ANGSTROM -2.26266536 -2.26281966 -2.26277518 -0.00009570 1.07370362 + GY12 / ANGSTROM 1.04874826 1.04895678 1.04885945 -0.00035776 1.16240075 + GZ12 / ANGSTROM 0.52412626 0.52226388 0.52212702 -0.00020012 1.31556223 + GX13 / ANGSTROM -1.33925478 -1.33913044 -1.33909065 -0.00006100 1.65620766 + GY13 / ANGSTROM 1.02884570 1.02670543 1.02675344 0.00011803 2.10919533 + GZ13 / ANGSTROM -0.53649184 -0.53829889 -0.53844049 0.00016986 2.13942146 + GX14 / ANGSTROM -1.64209852 -1.64171259 -1.64178792 -0.00002611 2.18473473 + GY14 / ANGSTROM -2.43610271 -2.43644160 -2.43632901 -0.00001845 2.37070563 + GZ14 / ANGSTROM 0.54531286 0.54809324 0.54794346 -0.00000668 3.08527822 + GX15 / ANGSTROM 2.57735058 2.57765961 2.57764350 -0.00001079 3.23464988 + GY15 / ANGSTROM -1.06427965 -1.06403939 -1.06404721 -0.00001680 3.71783987 + GZ15 / ANGSTROM 0.68832896 0.68920527 0.68911781 -0.00000281 3.87695883 + GX16 / ANGSTROM 0.24322354 0.24300709 0.24306533 0.00000880 4.15612262 + GY16 / ANGSTROM 2.98555269 2.98427094 2.98433547 0.00003257 4.50344381 + GZ16 / ANGSTROM -0.94538433 -0.94718155 -0.94714918 -0.00000619 4.80985350 + GX17 / ANGSTROM 3.90213335 3.90185558 3.90186713 0.00001240 4.99610844 + GY17 / ANGSTROM 0.98010957 0.98070033 0.98070571 -0.00003747 5.12317110 + GZ17 / ANGSTROM 0.15786930 0.15931940 0.15939976 -0.00006223 5.59985841 + GX18 / ANGSTROM 2.72649284 2.72623002 2.72628766 0.00000260 5.61966253 + GY18 / ANGSTROM 3.02127018 3.02097652 3.02105182 -0.00001824 6.33771066 + GZ18 / ANGSTROM -0.67394703 -0.67399733 -0.67377971 -0.00004098 6.56440520 + GX19 / ANGSTROM -3.79096679 -3.78871270 -3.78900914 0.00001709 7.05251986 + GY19 / ANGSTROM -0.08276882 -0.07771974 -0.07794787 -0.00012448 7.12575370 + GZ19 / ANGSTROM -0.41321486 -0.42418285 -0.42351815 -0.00007290 7.26385014 + GX20 / ANGSTROM -4.37697999 -4.37467822 -4.37445839 -0.00010353 7.41407768 + GY20 / ANGSTROM 1.11775259 1.10761468 1.10817628 0.00002516 7.53211480 + GZ20 / ANGSTROM 0.77511431 0.77904003 0.77915200 -0.00001264 8.48738394 + GX21 / ANGSTROM -3.80607488 -3.81088963 -3.81090688 0.00009485 8.67281942 + GY21 / ANGSTROM 1.63051499 1.63937217 1.63887334 0.00018264 9.04067347 + GZ21 / ANGSTROM -0.84467464 -0.83667349 -0.83701939 -0.00005352 11.19337900 + Convergence: 0.00000000 (line search) 0.00261153 0.00035632 (total) + + Geometry written to block 24 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 24 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951098729 -0.312013771 0.624030561 + 2 C 6.00 1.470220421 3.992704326 -1.113892796 + 3 C 6.00 5.338722690 1.851351482 0.061030486 + 4 C 6.00 4.092156951 4.013350596 -0.821271079 + 5 C 6.00 -6.903767218 1.758617420 -0.035594460 + 6 C 6.00 1.304283883 -0.383408874 0.328852861 + 7 C 6.00 0.087192651 1.820938325 -0.540446452 + 8 O 8.00 1.225237366 -4.694937354 1.761718026 + 9 O 8.00 -3.635138702 2.187997300 3.201607875 + 10 O 8.00 -2.492355520 -2.922384145 0.542371353 + 11 C 6.00 0.081335004 -2.817976798 0.951532981 + 12 C 6.00 -4.276025396 1.982057116 0.986677071 + 13 O 8.00 -2.530514586 1.940282802 -1.017505056 + 14 H 1.00 -3.102529532 -4.603994594 1.035463081 + 15 H 1.00 4.871040284 -2.010757822 1.302243938 + 16 H 1.00 0.459326901 5.639576728 -1.789852556 + 17 H 1.00 7.373460281 1.853265200 0.301221894 + 18 H 1.00 5.151937042 5.708960563 -1.273259125 + 19 H 1.00 -7.160189575 -0.147300120 -0.800333323 + 20 H 1.00 -8.266528339 2.094149666 1.472383886 + 21 H 1.00 -7.201570319 3.097021770 -1.581737407 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631086955 1- 6 2.664180167 1-15 2.047436739 2- 4 2.638295833 2- 7 2.637835113 + ( 1.392311251) ( 1.409823425) ( 1.083456859) ( 1.396126026) ( 1.395882223) + + 2-16 2.047197112 3- 4 2.647002524 3-17 2.048866184 4-18 2.050004926 5-12 2.828425615 + ( 1.083330054) ( 1.400733408) ( 1.084213289) ( 1.084815885) ( 1.496738373) + + 5-19 2.069565080 5-20 2.060023896 5-21 2.066535968 6- 7 2.663857905 6-11 2.794719211 + ( 1.095166673) ( 1.090117696) ( 1.093563736) ( 1.409652891) ( 1.478901712) + + 7-13 2.663497549 8-11 2.342625311 9-12 2.314965569 10-11 2.608102192 10-14 1.855603804 + ( 1.409462199) ( 1.239663924) ( 1.225027019) ( 1.380148239) ( 0.981943242) + + 12-13 2.658063031 + ( 1.406586376) + + Bond angles + + 1- 3- 4 119.63889525 1- 3-17 119.96307047 1- 6- 7 117.89759426 1- 6-11 115.68349088 + + 2- 4- 3 119.90693501 2- 4-18 119.72103733 2- 7- 6 120.84291542 2- 7-13 116.06959862 + + 3- 1- 6 121.48561684 3- 1-15 121.07203460 3- 4-18 120.37167549 4- 2- 7 120.22415427 + + 4- 2-16 121.40330858 4- 3-17 120.39776771 5-12- 9 127.59236161 5-12-13 109.65364141 + + 6- 1-15 117.44208050 6- 7-13 122.99480511 6-11- 8 124.14913431 6-11-10 115.57791785 + + 7- 2-16 118.37230403 7- 6-11 126.41569953 7-13-12 120.73385272 8-11-10 120.26756044 + + 9-12-13 122.75289711 11-10-14 108.60725119 12- 5-19 108.74853843 12- 5-20 109.70336735 + + 12- 5-21 110.67903484 19- 5-20 109.78720980 19- 5-21 107.58516630 20- 5-21 110.29559944 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.34948262 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540654. AND WROTE 28893779. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.86 SEC + SORT2 READ 28893779. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.22 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Computed new grid on record 1800.1 in CPU time 1.0 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49578751 2141.708706 -0.24116 0.51499 -0.87558 0 start + 2 0.000D+00 0.469D-05 -648.49578770 2141.709041 -0.24111 0.51492 -0.87553 1 diag + 3 0.896D-05 0.662D-06 -648.49578770 2141.708699 -0.24124 0.51499 -0.87584 2 diag + 4 0.177D-05 0.116D-05 -648.49578770 2141.708893 -0.24113 0.51495 -0.87556 3 diag + 5 0.117D-05 0.176D-06 -648.49578770 2141.708855 -0.24116 0.51495 -0.87561 4 diag + 6 0.254D-06 0.108D-06 -648.49578770 2141.708926 -0.24114 0.51495 -0.87560 5 diag + 7 0.109D-06 0.215D-07 -648.49578770 2141.708890 -0.24115 0.51495 -0.87561 6 diag + 8 0.332D-07 0.117D-07 -648.49578770 2141.708905 -0.24114 0.51494 -0.87560 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495787701911 + Nuclear energy 778.34948262 + One-electron energy -2428.02414526 + Two-electron energy 1070.85445268 + SCF exchange energy -82.22896131 Factor= 0.2000 + Density functional -69.67557774 B88=-82.68140154 DIRAC=-74.58988276 LYP= -3.26397779 VWN3= -8.07345263 + Virial quotient -1.00563756 + !RKS STATE 1.1 Dipole moment -0.24113956 0.51494349 -0.87560217 + Dipole moment /Debye -0.61287548 1.30877008 -2.22541297 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201831 -19.198992 -19.151334 -19.150869 -10.341575 -10.337253 -10.276093 -10.225861 -10.213782 -10.209806 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207872 -10.205402 -10.198542 -1.123449 -1.113952 -1.039852 -1.030452 -0.882225 -0.792081 -0.786069 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751320 -0.683825 -0.647299 -0.613773 -0.591659 -0.532193 -0.510124 -0.498693 -0.486357 -0.473382 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471193 -0.460040 -0.453743 -0.450241 -0.418173 -0.408974 -0.403863 -0.393475 -0.383368 -0.369189 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363934 -0.325372 -0.313527 -0.288609 -0.284595 -0.273487 -0.260808 -0.064559 -0.019907 + + HOMO 47.1 -0.260808 = -7.0969eV + LUMO 48.1 -0.064559 = -1.7567eV + LUMO-HOMO 0.196248 = 5.3402eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 2333.24 37.75 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 + REAL TIME * 2672.92 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2333.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 + 22 -648.49578533 -648.49578754 -0.00000221 0.00071433 0.00121453 0.00002131 0.02769710 0.04205343 0.00917681 + 23 -648.49578754 -648.49578770 -0.00000016 0.00018392 0.00035285 0.00000619 0.00149942 0.00261153 0.00056988 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578770 + C 2.0908313977 -0.1651105764 0.3302227507 + C 0.7780071390 2.1128481313 -0.5894466811 + C 2.8251303728 0.9796930103 0.0322959422 + C 2.1654761941 2.1237736673 -0.4345979372 + C -3.6533162677 0.9306202578 -0.0188357770 + C 0.6901973050 -0.2028912379 0.1740214392 + C 0.0461403637 0.9635990606 -0.2859919450 + O 0.6483676895 -2.4844538455 0.9322610283 + O -1.9236325524 1.1578383045 1.6942179197 + O -1.3188977379 -1.5464590854 0.2870105588 + C 0.0430406303 -1.4912090971 0.5035295671 + C -2.2627751848 1.0488594526 0.5221270184 + O -1.3390906460 1.0267534378 -0.5384404859 + H -1.6417879187 -2.4363290093 0.5479434633 + H 2.5776435022 -1.0640472121 0.6891178128 + H 0.2430653273 2.9843354727 -0.9471491799 + H 3.9018671324 0.9807057062 0.1593997614 + H 2.7262876649 3.0210518172 -0.6737797102 + H -3.7890091351 -0.0779478663 -0.4235181543 + H -4.3744583943 1.1081762754 0.7791519953 + H -3.8109068821 1.6388733364 -0.8370193866 + + ********************************************************************************************************************************** diff --git a/kml-molpro-2012.1/b3lyp/aspirin.out b/kml-molpro-2012.1/b3lyp/aspirin.out new file mode 100644 index 0000000..104d6dd --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.out @@ -0,0 +1,1447 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.5868449.nova + Secondary working directories : /lustre/scratch/tmp/pbs.5868449.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.5868449.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn454 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,aspirin qmspeedtest + gprint,basis,orbital + basis=6-31g + geomtyp=xyz + geometry={ + C, 2.056390000, -0.165430000, 0.397270000 + C, 0.688900000, 2.028540000, -0.648160000 + C, 2.740710000, 1.023270000, 0.125330000 + C, 2.057340000, 2.117820000, -0.400160000 + C, -3.593960000, 1.032090000, 0.045890000 + C, 0.677380000, -0.275070000, 0.150970000 + C, 0.002740000, 0.842340000, -0.358870000 + O, 0.632930000, -2.545260000, 0.933600000 + O, -1.764520000, 1.432520000, 1.565710000 + O, -1.248940000, -1.684110000, 0.129750000 + C, 0.052780000, -1.588810000, 0.449580000 + C, -2.151990000, 1.128410000, 0.445130000 + O, -1.361670000, 0.828320000, -0.658250000 + H, -1.476520000, -2.601110000, 0.392320000 + H, 2.609480000, -1.011730000, 0.802840000 + H, 0.157080000, 2.882660000, -1.058230000 + H, 3.807770000, 1.091260000, 0.323640000 + H, 2.590440000, 3.040810000, -0.614050000 + H, -3.816400000, 0.020490000, -0.302870000 + H, -4.224800000, 1.245910000, 0.914400000 + H, -3.812960000, 1.765760000, -0.733320000 + } + optg,procedure=rundft + rundft={ks,b3lyp3} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.01 sec, 516 directives. + Default parameters read. Elapsed time= 0.36 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * aspirin qmspeedtest + Linux-2.6.18-348.3.1.el5/wn454(x86_64) 64 bit serial version DATE: 07-Jan-14 TIME: 23:48:48 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = 6-31G + SETTING GEOMTYP = XYZ + + + PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner + + + BFGS update of hessian + + Geometry optimization using procedure=RUNDFT + + Running procedure=RUNDFT + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S 6-31G selected for orbital group 1 + Library entry C P 6-31G selected for orbital group 1 + Library entry O S 6-31G selected for orbital group 2 + Library entry O P 6-31G selected for orbital group 2 + Library entry H S 6-31G selected for orbital group 5 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.886013919 -0.312617394 0.750731500 + 2 C 6.00 1.301832332 3.833385047 -1.224844889 + 3 C 6.00 5.179191306 1.933700058 0.236839376 + 4 C 6.00 3.887809159 4.002099796 -0.756192809 + 5 C 6.00 -6.791600127 1.950367443 0.086719532 + 6 C 6.00 1.280062687 -0.519806967 0.285291954 + 7 C 6.00 0.005177850 1.591791910 -0.678166017 + 8 O 8.00 1.196064360 -4.809844333 1.764248316 + 9 O 8.00 -3.334459553 2.707070478 2.958763101 + 10 O 8.00 -2.360154555 -3.182506675 0.245191966 + 11 C 6.00 0.099739745 -3.002415775 0.849583074 + 12 C 6.00 -4.066671738 2.132385864 0.841173793 + 13 O 8.00 -2.573183381 1.565297949 -1.243912226 + 14 H 1.00 -2.790218428 -4.915385538 0.741377356 + 15 H 1.00 4.931202545 -1.911892619 1.517147727 + 16 H 1.00 0.296838181 5.447437930 -1.999764884 + 17 H 1.00 7.195642471 2.062182538 0.611590965 + 18 H 1.00 4.895222160 5.746298118 -1.160386331 + 19 H 1.00 -7.211950808 0.038720488 -0.572341353 + 20 H 1.00 -7.983714960 2.354428684 1.727965575 + 21 H 1.00 -7.205450150 3.336802814 -1.385773967 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.642410824 1- 6 2.655285920 1-15 2.058517511 2- 4 2.633510127 2- 7 2.646679132 + ( 1.398303585) ( 1.405116792) ( 1.089320551) ( 1.393593539) ( 1.400562276) + + 2-16 2.053212350 3- 4 2.632880218 3-17 2.054999223 4-18 2.054380964 5-12 2.833296078 + ( 1.086513181) ( 1.393260205) ( 1.087458753) ( 1.087131585) ( 1.499315711) + + 5-19 2.065296595 5-20 2.068354861 5-21 2.064391432 6- 7 2.648099776 6-11 2.806231139 + ( 1.092907888) ( 1.094526253) ( 1.092428896) ( 1.401314049) ( 1.484993562) + + 7-13 2.639832824 8-11 2.303331969 9-12 2.313132414 10-11 2.539449017 10-14 1.853111985 + ( 1.396939366) ( 1.218870783) ( 1.224056955) ( 1.343818543) ( 0.980624628) + + 12-13 2.626724173 + ( 1.390002567) + + Bond angles + + 1- 3- 4 120.07641087 1- 3-17 119.86100173 1- 6- 7 118.29708144 1- 6-11 116.52420615 + + 2- 4- 3 119.89550655 2- 4-18 120.05964431 2- 7- 6 120.97358948 2- 7-13 116.27901085 + + 3- 1- 6 120.83337383 3- 1-15 118.97138449 3- 4-18 120.04467787 4- 2- 7 119.90586473 + + 4- 2-16 119.83089169 4- 3-17 120.06253932 5-12- 9 124.34469660 5-12-13 108.75879294 + + 6- 1-15 120.19508437 6- 7-13 122.69678359 6-11- 8 125.01994397 6-11-10 114.98062627 + + 7- 2-16 120.26155223 7- 6-11 125.17732580 7-13-12 112.52261609 8-11-10 119.99502020 + + 9-12-13 126.89495812 11-10-14 103.14379022 12- 5-19 109.88800321 12- 5-20 109.29725536 + + 12- 5-21 109.85201188 19- 5-20 108.46529392 19- 5-21 110.68393213 20- 5-21 108.61755860 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 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0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 782.66116262 + + + Eigenvalues of metric + + 1 0.537E-03 0.181E-02 0.306E-02 0.427E-02 0.558E-02 0.603E-02 0.735E-02 0.897E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43501814. AND WROTE 27509400. INTEGRALS IN 81 RECORDS. CPU TIME: 1.27 SEC, REAL TIME: 2.65 SEC + SORT2 READ 27509400. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 1.40 SEC, REAL TIME: 2.37 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.49 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 14.65 14.47 + REAL TIME * 19.03 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96836 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + + Orbital guess generated from atomic densities. Full valence occupancy: 47 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.15718669 2168.336613 -1.13069 0.59566 -1.68444 0 start + 2 0.000D+00 0.932D-02 -647.55600368 2138.464168 2.41284 0.09270 2.09977 1 diag + 3 0.290D-01 0.166D-01 -648.40954380 2142.185977 -0.89941 0.60501 -1.83729 2 diag + 4 0.206D-01 0.463D-02 -648.48417379 2149.756229 -0.05370 0.44940 -0.66617 3 diag + 5 0.538D-02 0.885D-03 -648.48618279 2150.206361 -0.16320 0.49892 -0.81385 4 diag + 6 0.103D-02 0.360D-03 -648.48662970 2149.950064 -0.15697 0.46182 -0.78724 5 diag + 7 0.488D-03 0.906D-04 -648.48666030 2149.862631 -0.16066 0.48213 -0.80246 6 diag + 8 0.123D-03 0.260D-04 -648.48666266 2149.853183 -0.16356 0.47451 -0.80048 7 diag + 9 0.393D-04 0.110D-04 -648.48666310 2149.864510 -0.16345 0.47582 -0.80312 8 diag + 10 0.150D-04 0.325D-05 -648.48666313 2149.864777 -0.16370 0.47681 -0.80312 9 orth + 11 0.439D-05 0.992D-06 -648.48666314 2149.864516 -0.16367 0.47639 -0.80302 9 diag + 12 0.148D-05 0.462D-06 -648.48666314 2149.864552 -0.16372 0.47650 -0.80304 9 diag + 13 0.530D-06 0.745D-07 -648.48666314 2149.864472 -0.16371 0.47647 -0.80309 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.486663138015 + Nuclear energy 782.66116262 + One-electron energy -2436.35870872 + Two-electron energy 1074.93223615 + SCF exchange energy -82.29024041 Factor= 0.2000 + Density functional -69.72135319 B88=-82.73419395 DIRAC=-74.64683341 LYP= -3.26718642 VWN3= -8.07666247 + Virial quotient -1.00514913 + !RKS STATE 1.1 Dipole moment -0.16371023 0.47647400 -0.80308505 + Dipole moment /Debye -0.41608264 1.21099679 -2.04110491 + + ELECTRON ORBITALS + ================= + + + Orb Occ Energy Couls-En Coefficients + + 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 2 1s + 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 3 1s 3 1s + 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 4 1s 4 1s 4 1s + 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 5 1s 5 1s 5 1s 5 2px + 5 2py 5 2pz 5 2px 5 2py 5 2pz 6 1s 6 1s 6 1s 6 2px 6 2py + 6 2pz 6 2px 6 2py 6 2pz 7 1s 7 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********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL OPTG KS KS KS KS KS KS KS KS KS + CPU TIMES * 2333.25 37.76 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 + REAL TIME * 2672.94 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + KS-SCF KS-SCF KS-SCF KS-SCF 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-0.000032929724 + 0.000001373272 -0.000009651914 -0.000021688110 + 0.000009045070 -0.000065874585 -0.000038577023 + -0.000054785220 0.000013313769 -0.000006688245 + 0.000050194547 0.000096650098 -0.000028322365 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 2012.1 + + 2014-01-07T23:48:48 + + + + + + Linux-2.6.18-348.3.1.el5/wn454(x86_64) 64 bit serial version + + + + + + + + + + + + +

***,aspirin qmspeedtest

+

gprint,basis,orbital

+

basis=6-31g

+

geomtyp=xyz

+

geometry={

+

C, 2.056390000, -0.165430000, 0.397270000

+

C, 0.688900000, 2.028540000, -0.648160000

+

C, 2.740710000, 1.023270000, 0.125330000

+

C, 2.057340000, 2.117820000, -0.400160000

+

C, -3.593960000, 1.032090000, 0.045890000

+

C, 0.677380000, -0.275070000, 0.150970000

+

C, 0.002740000, 0.842340000, -0.358870000

+

O, 0.632930000, -2.545260000, 0.933600000

+

O, -1.764520000, 1.432520000, 1.565710000

+

O, -1.248940000, -1.684110000, 0.129750000

+

C, 0.052780000, -1.588810000, 0.449580000

+

C, -2.151990000, 1.128410000, 0.445130000

+

O, -1.361670000, 0.828320000, -0.658250000

+

H, -1.476520000, -2.601110000, 0.392320000

+

H, 2.609480000, -1.011730000, 0.802840000

+

H, 0.157080000, 2.882660000, -1.058230000

+

H, 3.807770000, 1.091260000, 0.323640000

+

H, 2.590440000, 3.040810000, -0.614050000

+

H, -3.816400000, 0.020490000, -0.302870000

+

H, -4.224800000, 1.245910000, 0.914400000

+

H, -3.812960000, 1.765760000, -0.733320000

+

}

+

optg,procedure=rundft

+

rundft={ks,b3lyp3}

+ + diff --git a/kml-molpro-2012.1/hf/aspirin.inp b/kml-molpro-2012.1/hf/aspirin.inp new file mode 100644 index 0000000..c4e3807 --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.inp @@ -0,0 +1,29 @@ +***, aspirin qmspeedtest +gprint,basis,orbital +basis=6-31g +geomtyp=xyz +geometry={ +C, 2.056390000, -0.165430000, 0.397270000 +C, 0.688900000, 2.028540000, -0.648160000 +C, 2.740710000, 1.023270000, 0.125330000 +C, 2.057340000, 2.117820000, -0.400160000 +C, -3.593960000, 1.032090000, 0.045890000 +C, 0.677380000, -0.275070000, 0.150970000 +C, 0.002740000, 0.842340000, -0.358870000 +O, 0.632930000, -2.545260000, 0.933600000 +O, -1.764520000, 1.432520000, 1.565710000 +O, -1.248940000, -1.684110000, 0.129750000 +C, 0.052780000, -1.588810000, 0.449580000 +C, -2.151990000, 1.128410000, 0.445130000 +O, -1.361670000, 0.828320000, -0.658250000 +H, -1.476520000, -2.601110000, 0.392320000 +H, 2.609480000, -1.011730000, 0.802840000 +H, 0.157080000, 2.882660000, -1.058230000 +H, 3.807770000, 1.091260000, 0.323640000 +H, 2.590440000, 3.040810000, -0.614050000 +H, -3.816400000, 0.020490000, -0.302870000 +H, -4.224800000, 1.245910000, 0.914400000 +H, -3.812960000, 1.765760000, -0.733320000 +} +optg,procedure=runhf +runhf={hf} diff --git a/kml-molpro-2012.1/hf/aspirin.log b/kml-molpro-2012.1/hf/aspirin.log new file mode 100644 index 0000000..a7e6acd --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.log @@ -0,0 +1,7264 @@ +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.007525423 -0.007271757 0.000921322 + 2 0.000243753 0.004170923 -0.002667800 + 3 -0.001352128 0.006516979 -0.002730394 + 4 0.001137262 0.000234011 0.000213038 + 5 0.007994359 -0.001820509 -0.010073009 + 6 -0.007209151 0.001021274 -0.001367534 + 7 -0.024792023 -0.007390529 0.018827027 + 8 0.000095330 -0.005357893 0.002106987 + 9 -0.004262827 0.010840218 0.038608073 + 10 0.001770140 0.038423610 -0.015735600 + 11 -0.013182598 -0.020218189 0.003736964 + 12 0.031108877 -0.000417729 -0.009020136 + 13 -0.011228206 -0.012078496 -0.042600891 + 14 0.013073678 -0.020750949 0.011070274 + 15 0.010943709 -0.008201838 0.005167890 + 16 -0.002319192 0.011355570 -0.004363718 + 17 0.011343286 0.001399438 0.001932743 + 18 0.006037856 0.009096696 -0.001734649 + 19 -0.003307941 -0.009447973 0.001899932 + 20 -0.007005105 0.001288862 0.008013048 + 21 -0.001563658 0.008608281 -0.002203566 + + Nuclear force contribution to virial = 0.486442213 + Reading points 1 to 1 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + No hessian update for point 1 + + Quadratic Steepest Descent - Minimum Search + + Optimization point 1 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree 0.00000000 -644.66120361 0.00000000 + GX1 / ANGSTROM 0.00000000 2.05639000 2.07603120 -0.01422099 -0.00000000 + GY1 / ANGSTROM 0.00000000 -0.16543000 -0.15567700 -0.01374163 -0.00000000 + GZ1 / ANGSTROM 0.00000000 0.39727000 0.38383160 0.00174105 -0.00000000 + GX2 / ANGSTROM 0.00000000 0.68890000 0.72456514 0.00046063 -0.00000000 + GY2 / ANGSTROM 0.00000000 2.02854000 2.02486479 0.00788190 -0.00000000 + GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64530744 -0.00504141 -0.00000000 + GX3 / ANGSTROM 0.00000000 2.74071000 2.76680780 -0.00255515 0.01247077 + GY3 / ANGSTROM 0.00000000 1.02327000 1.01593868 0.01231531 0.02466686 + GZ3 / ANGSTROM 0.00000000 0.12533000 0.11979498 -0.00515970 0.03500946 + GX4 / ANGSTROM 0.00000000 2.05734000 2.08700313 0.00214911 0.04442882 + GY4 / ANGSTROM 0.00000000 2.11782000 2.10649379 0.00044222 0.04958776 + GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40479596 0.00040258 0.05345663 + GX5 / ANGSTROM 0.00000000 -3.59396000 -3.64430319 0.01510715 0.07302286 + GY5 / ANGSTROM 0.00000000 1.03209000 1.02951740 -0.00344026 0.07963338 + GZ5 / ANGSTROM 0.00000000 0.04589000 0.05137816 -0.01903523 0.09956416 + GX6 / ANGSTROM 0.00000000 0.67738000 0.70295145 -0.01362332 0.10107486 + GY6 / ANGSTROM 0.00000000 -0.27507000 -0.25677016 0.00192993 0.18516938 + GZ6 / ANGSTROM 0.00000000 0.15097000 0.14972730 -0.00258426 0.20223605 + GX7 / ANGSTROM 0.00000000 0.00274000 0.03554407 -0.04685013 0.20582010 + GY7 / ANGSTROM 0.00000000 0.84234000 0.86348618 -0.01396608 0.22480333 + GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34105759 0.03557793 0.26472060 + GX8 / ANGSTROM 0.00000000 0.63293000 0.68403061 0.00018015 0.27014855 + GY8 / ANGSTROM 0.00000000 -2.54526000 -2.50647842 -0.01012495 0.30964878 + GZ8 / ANGSTROM 0.00000000 0.93360000 0.91659907 0.00398163 0.33861154 + GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80670510 -0.00805558 0.35287350 + GY9 / ANGSTROM 0.00000000 1.43252000 1.40781793 0.02048504 0.35928757 + GZ9 / ANGSTROM 0.00000000 1.56571000 1.55856020 0.07295868 0.41486675 + GX10 / ANGSTROM 0.00000000 -1.24894000 -1.23852726 0.00334508 0.43700079 + GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69875915 0.07261010 0.46379359 + GZ10 / ANGSTROM 0.00000000 0.12975000 0.15847961 -0.02973597 0.51309855 + GX11 / ANGSTROM 0.00000000 0.05278000 0.07651055 -0.02491150 0.59017318 + GY11 / ANGSTROM 0.00000000 -1.58881000 -1.56268339 -0.03820684 0.72295931 + GZ11 / ANGSTROM 0.00000000 0.44958000 0.44602253 0.00706184 0.85441753 + GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21237980 0.05878726 1.09295119 + GY12 / ANGSTROM 0.00000000 1.12841000 1.12589558 -0.00078939 1.16924998 + GZ12 / ANGSTROM 0.00000000 0.44513000 0.45726634 -0.01704559 1.41006043 + GX13 / ANGSTROM 0.00000000 -1.36167000 -1.34308263 -0.02121823 1.68758120 + GY13 / ANGSTROM 0.00000000 0.82832000 0.86293683 -0.02282505 2.12584008 + GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.58763095 -0.08050402 2.17731864 + GX14 / ANGSTROM 0.00000000 -1.47652000 -1.52495382 0.02470567 2.22436536 + GY14 / ANGSTROM 0.00000000 -2.60111000 -2.59009762 -0.03921361 2.42596054 + GZ14 / ANGSTROM 0.00000000 0.39232000 0.39604149 0.02091979 3.16601893 + GX15 / ANGSTROM 0.00000000 2.60948000 2.59068211 0.02068061 3.30821187 + GY15 / ANGSTROM 0.00000000 -1.01173000 -1.01428584 -0.01549923 3.70484485 + GZ15 / ANGSTROM 0.00000000 0.80284000 0.77586842 0.00976590 4.04325679 + GX16 / ANGSTROM 0.00000000 0.15708000 0.18064847 -0.00438264 4.34964046 + GY16 / ANGSTROM 0.00000000 2.88266000 2.85384886 0.02145892 4.39132658 + GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.05877621 -0.00824623 4.89279203 + GX17 / ANGSTROM 0.00000000 3.80777000 3.82122231 0.02143570 5.13081426 + GY17 / ANGSTROM 0.00000000 1.09126000 1.07438674 0.00264456 5.23354591 + GZ17 / ANGSTROM 0.00000000 0.32364000 0.32017660 0.00365235 5.62877543 + GX18 / ANGSTROM 0.00000000 2.59044000 2.61134121 0.01140989 5.67007969 + GY18 / ANGSTROM 0.00000000 3.04081000 3.01917295 0.01719026 6.35984792 + GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.62452842 -0.00327801 6.70398997 + GX19 / ANGSTROM 0.00000000 -3.81640000 -3.83722481 -0.00625110 7.20501593 + GY19 / ANGSTROM 0.00000000 0.02049000 0.03504867 -0.01785408 7.25859421 + GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33461596 0.00359035 7.32397721 + GX20 / ANGSTROM 0.00000000 -4.22480000 -4.27642247 -0.01323773 7.47493068 + GY20 / ANGSTROM 0.00000000 1.24591000 1.23397181 0.00243560 8.17254814 + GZ20 / ANGSTROM 0.00000000 0.91440000 0.90617849 0.01514247 8.81794225 + GX21 / ANGSTROM 0.00000000 -3.81296000 -3.85155900 -0.00295489 8.96974064 + GY21 / ANGSTROM 0.00000000 1.76576000 1.74005139 0.01626729 9.52590762 + GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74069225 -0.00416414 11.72184016 + Convergence: 0.00000000 (line search) 0.38689121 0.10100722 (total) + + Geometry written to block 2 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 2 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.923130415 -0.294186892 0.725336612 + 2 C 6.00 1.369229685 3.826439903 -1.219454338 + 3 C 6.00 5.228509006 1.919845865 0.226379701 + 4 C 6.00 3.943864352 3.980696352 -0.764953508 + 5 C 6.00 -6.886734965 1.945505928 0.097090658 + 6 C 6.00 1.328385733 -0.485225281 0.282943587 + 7 C 6.00 0.067168555 1.631752393 -0.644505449 + 8 O 8.00 1.292630527 -4.736557763 1.732121213 + 9 O 8.00 -3.414177832 2.660390330 2.945251942 + 10 O 8.00 -2.340477330 -3.210189561 0.299483055 + 11 C 6.00 0.144583985 -2.953043636 0.842860423 + 12 C 6.00 -4.180791919 2.127634308 0.864108153 + 13 O 8.00 -2.538058341 1.630714273 -1.110461558 + 14 H 1.00 -2.881745079 -4.894575163 0.748409959 + 15 H 1.00 4.895679687 -1.916722462 1.466178821 + 16 H 1.00 0.341376138 5.392992764 -2.000797074 + 17 H 1.00 7.221063651 2.030296690 0.605046093 + 18 H 1.00 4.934719731 5.705410020 -1.180187682 + 19 H 1.00 -7.251303997 0.066232382 -0.632332523 + 20 H 1.00 -8.081267292 2.331868781 1.712429171 + 21 H 1.00 -7.278391696 3.288220589 -1.399705496 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.618188747 1- 6 2.639111066 1-15 2.031580897 2- 4 2.618990212 2- 7 2.615833075 + ( 1.385485814) ( 1.396557428) ( 1.075066309) ( 1.385909931) ( 1.384239246) + + 2-16 2.030041195 3- 4 2.623005556 3-17 2.031221710 4-18 2.031957439 5-12 2.818441831 + ( 1.074251533) ( 1.388034760) ( 1.074876235) ( 1.075265566) ( 1.491455182) + + 5-19 2.048569700 5-20 2.045850006 5-21 2.048579112 6- 7 2.632949858 6-11 2.793746746 + ( 1.084056396) ( 1.082617196) ( 1.084061377) ( 1.393297057) ( 1.478387106) + + 7-13 2.646568223 8-11 2.299938751 9-12 2.280939633 10-11 2.556738690 10-14 1.825283813 + ( 1.400503585) ( 1.217075169) ( 1.207021269) ( 1.352967844) ( 0.965898594) + + 12-13 2.616185901 + ( 1.384425953) + + Bond angles + + 1- 3- 4 119.48797040 1- 3-17 119.96990873 1- 6- 7 118.15155589 1- 6-11 116.54853280 + + 2- 4- 3 120.05144150 2- 4-18 119.59771722 2- 7- 6 120.90209692 2- 7-13 116.84753490 + + 3- 1- 6 121.29648580 3- 1-15 120.41030574 3- 4-18 120.35063883 4- 2- 7 120.03999891 + + 4- 2-16 121.27114710 4- 3-17 120.54206973 5-12- 9 125.87918936 5-12-13 112.65457776 + + 6- 1-15 118.29317805 6- 7-13 122.22408093 6-11- 8 123.43372639 6-11-10 117.26465946 + + 7- 2-16 118.68636769 7- 6-11 125.29978345 7-13-12 119.02209144 8-11-10 119.29788245 + + 9-12-13 121.46419476 11-10-14 109.19393519 12- 5-19 109.08918426 12- 5-20 109.48112259 + + 12- 5-21 109.87930986 19- 5-20 110.51627434 19- 5-21 107.88384701 20- 5-21 109.96763476 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 782.96720966 + + + Eigenvalues of metric + + 1 0.501E-03 0.171E-02 0.292E-02 0.413E-02 0.527E-02 0.586E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 111.673 MB (compressed) written to integral file ( 32.0%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492066. AND WROTE 27338843. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.26 SEC + SORT2 READ 27338843. AND WROTE 39707416. INTEGRALS IN 426 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.46 SEC + + FILE SIZES: FILE 1: 120.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66715308 2013.685925 -0.31181 0.61728 -1.00545 0 start + 2 0.000D+00 0.912D-03 -644.67213808 2014.466648 -0.29705 0.61285 -0.91978 1 diag + 3 0.181D-02 0.260D-03 -644.67260907 2014.199569 -0.32512 0.63125 -0.94368 2 diag + 4 0.488D-03 0.127D-03 -644.67268168 2014.299991 -0.30984 0.62153 -0.92372 3 diag + 5 0.174D-03 0.424D-04 -644.67269219 2014.309750 -0.31586 0.62360 -0.92788 4 diag + 6 0.750D-04 0.129D-04 -644.67269357 2014.303836 -0.31434 0.62387 -0.92632 5 diag + 7 0.282D-04 0.405D-05 -644.67269371 2014.300806 -0.31502 0.62375 -0.92662 6 diag + 8 0.828D-05 0.176D-05 -644.67269374 2014.302023 -0.31488 0.62390 -0.92650 7 orth + 9 0.369D-05 0.619D-06 -644.67269375 2014.301973 -0.31495 0.62387 -0.92649 8 diag + 10 0.181D-05 0.257D-06 -644.67269375 2014.301908 -0.31495 0.62392 -0.92648 9 diag + 11 0.749D-06 0.111D-06 -644.67269375 2014.301902 -0.31496 0.62391 -0.92649 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.672693750709 + Nuclear energy 782.96720966 + One-electron energy -2434.79085421 + Two-electron energy 1007.15095079 + Virial quotient -0.99979263 + !RHF STATE 1.1 Dipole moment -0.31496091 0.62390604 -0.92648770 + Dipole moment /Debye -0.80049835 1.58570711 -2.35474261 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.623141 -20.621837 -20.573756 -20.569534 -11.421894 -11.417088 -11.339623 -11.278310 -11.269095 -11.267222 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.258001 -11.255537 -11.249918 -1.495371 -1.486376 -1.390535 -1.378260 -1.189744 -1.071640 -1.060976 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022549 -0.920042 -0.873215 -0.831128 -0.799527 -0.733375 -0.713812 -0.700542 -0.694035 -0.674207 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.666193 -0.644454 -0.635242 -0.625230 -0.591601 -0.585149 -0.579738 -0.561858 -0.538021 -0.523887 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.518434 -0.482627 -0.471426 -0.463659 -0.457002 -0.365254 -0.354413 0.074576 0.127150 + + HOMO 47.1 -0.354413 = -9.6441eV + LUMO 48.1 0.074576 = 2.0293eV + LUMO-HOMO 0.428989 = 11.6734eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 101.86 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF INT + CPU TIMES * 60.04 13.36 6.60 8.45 + REAL TIME * 67.71 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 59.9 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67269375 + C 2.0760312034 -0.1556769986 0.3838316041 + C 0.7245651430 2.0248647881 -0.6453074430 + C 2.7668078032 1.0159386763 0.1197949782 + C 2.0870031307 2.1064937855 -0.4047959622 + C -3.6443031880 1.0295173968 0.0513781632 + C 0.7029514548 -0.2567701599 0.1497272975 + C 0.0355440687 0.8634861771 -0.3410575945 + O 0.6840306148 -2.5064784174 0.9165990692 + O -1.8067050963 1.4078179296 1.5585602023 + O -1.2385272611 -1.6987591522 0.1584796072 + C 0.0765105495 -1.5626833895 0.4460225261 + C -2.2123797989 1.1258955848 0.4572663404 + O -1.3430826293 0.8629368277 -0.5876309480 + H -1.5249538182 -2.5900976242 0.3960414932 + H 2.5906821131 -1.0142858430 0.7758684165 + H 0.1806484721 2.8538488590 -1.0587762114 + H 3.8212223088 1.0743867358 0.3201766029 + H 2.6113412142 3.0191729504 -0.6245284238 + H -3.8372248106 0.0350486668 -0.3346159598 + H -4.2764224705 1.2339718131 0.9061784894 + H -3.8515590035 1.7400513938 -0.7406922475 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.002826901 0.000729068 0.000024782 + 2 0.002108803 -0.000716772 -0.001145138 + 3 0.000445191 0.002249480 -0.001061299 + 4 -0.000126253 -0.000659067 0.001563205 + 5 -0.002617412 0.001159975 0.002810069 + 6 0.003035729 -0.000015326 0.000181825 + 7 0.000699556 -0.000630640 0.005600545 + 8 -0.001575844 -0.000791999 0.000307719 + 9 0.000921870 0.000945404 0.002030122 + 10 -0.001546284 0.009547343 -0.006015875 + 11 -0.000945695 -0.000766785 -0.001006324 + 12 -0.002756094 0.002321904 0.001577579 + 13 0.001691391 -0.005015101 -0.010184297 + 14 0.001169800 -0.010192385 0.004104367 + 15 0.002169187 -0.002373686 0.001231306 + 16 -0.001152155 0.001732256 -0.001997863 + 17 0.002460576 0.000257990 0.000794244 + 18 0.000966239 0.002014532 -0.000254465 + 19 0.000324812 -0.001792238 -0.000694870 + 20 -0.002528475 0.000889174 0.002881302 + 21 0.000081960 0.001106874 -0.000746934 + + Nuclear force contribution to virial = 0.153442635 + Reading points 1 to 2 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 1 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 2 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.66120361 -644.67269375 0.00000000 + GX1 / ANGSTROM 2.05639000 2.07603120 2.07508628 -0.00534207 -0.00000000 + GY1 / ANGSTROM -0.16543000 -0.15567700 -0.15919893 0.00137774 -0.00000000 + GZ1 / ANGSTROM 0.39727000 0.38383160 0.36487512 0.00004683 -0.00000000 + GX2 / ANGSTROM 0.68890000 0.72456514 0.73032752 0.00398506 -0.00000000 + GY2 / ANGSTROM 2.02854000 2.02486479 2.04381569 -0.00135450 0.00000000 + GZ2 / ANGSTROM -0.64816000 -0.64530744 -0.62124838 -0.00216400 0.00000000 + GX3 / ANGSTROM 2.74071000 2.76680780 2.77263120 0.00084129 0.01145196 + GY3 / ANGSTROM 1.02327000 1.01593868 1.00214758 0.00425090 0.02311670 + GZ3 / ANGSTROM 0.12533000 0.11979498 0.09336995 -0.00200557 0.03524896 + GX4 / ANGSTROM 2.05734000 2.08700313 2.09810746 -0.00023858 0.04242063 + GY4 / ANGSTROM 2.11782000 2.10649379 2.10307159 -0.00124546 0.04903398 + GZ4 / ANGSTROM -0.40016000 -0.40479596 -0.41441691 0.00295403 0.05430746 + GX5 / ANGSTROM -3.59396000 -3.64430319 -3.63183355 -0.00494619 0.07438115 + GY5 / ANGSTROM 1.03209000 1.02951740 0.99705222 0.00219204 0.07977314 + GZ5 / ANGSTROM 0.04589000 0.05137816 0.02506408 0.00531026 0.09832147 + GX6 / ANGSTROM 0.67738000 0.70295145 0.69842113 0.00573670 0.10290037 + GY6 / ANGSTROM -0.27507000 -0.25677016 -0.24159886 -0.00002896 0.19095139 + GZ6 / ANGSTROM 0.15097000 0.14972730 0.15483958 0.00034360 0.21039481 + GX7 / ANGSTROM 0.00274000 0.03554407 0.03874553 0.00132197 0.21430930 + GY7 / ANGSTROM 0.84234000 0.86348618 0.88685581 -0.00119174 0.23465569 + GZ7 / ANGSTROM -0.35887000 -0.34105759 -0.32356385 0.01058350 0.28962304 + GX8 / ANGSTROM 0.63293000 0.68403061 0.68289802 -0.00297791 0.29342367 + GY8 / ANGSTROM -2.54526000 -2.50647842 -2.48957793 -0.00149666 0.33173674 + GZ8 / ANGSTROM 0.93360000 0.91659907 0.92152509 0.00058150 0.34883190 + GX9 / ANGSTROM -1.76452000 -1.80670510 -1.83438659 0.00174208 0.36518413 + GY9 / ANGSTROM 1.43252000 1.40781793 1.36741220 0.00178656 0.36781541 + GZ9 / ANGSTROM 1.56571000 1.55856020 1.59153360 0.00383638 0.41863016 + GX10 / ANGSTROM -1.24894000 -1.23852726 -1.25102857 -0.00292205 0.45554823 + GY10 / ANGSTROM -1.68411000 -1.69875915 -1.65414265 0.01804186 0.48003148 + GZ10 / ANGSTROM 0.12975000 0.15847961 0.20376631 -0.01136836 0.54461457 + GX11 / ANGSTROM 0.05278000 0.07651055 0.07186441 -0.00178710 0.61847435 + GY11 / ANGSTROM -1.58881000 -1.56268339 -1.54090152 -0.00144901 0.77527069 + GZ11 / ANGSTROM 0.44958000 0.44602253 0.46553197 -0.00190168 0.90025008 + GX12 / ANGSTROM -2.15199000 -2.21237980 -2.21899075 -0.00520826 1.14064188 + GY12 / ANGSTROM 1.12841000 1.12589558 1.11233100 0.00438776 1.25255653 + GZ12 / ANGSTROM 0.44513000 0.45726634 0.47818394 0.00298119 1.45057282 + GX13 / ANGSTROM -1.36167000 -1.34308263 -1.33737668 0.00319627 1.75143501 + GY13 / ANGSTROM 0.82832000 0.86293683 0.89924285 -0.00947717 2.29007377 + GZ13 / ANGSTROM -0.65825000 -0.58763095 -0.55828309 -0.01924553 2.29775832 + GX14 / ANGSTROM -1.47652000 -1.52495382 -1.57370885 0.00221060 2.33210424 + GY14 / ANGSTROM -2.60111000 -2.59009762 -2.52742667 -0.01926082 2.53035627 + GZ14 / ANGSTROM 0.39232000 0.39604149 0.42795289 0.00775613 3.23969123 + GX15 / ANGSTROM 2.60948000 2.59068211 2.57858324 0.00409917 3.39109087 + GY15 / ANGSTROM -1.01173000 -1.01428584 -1.02456014 -0.00448562 3.83488741 + GZ15 / ANGSTROM 0.80284000 0.77586842 0.74383783 0.00232683 4.04975652 + GX16 / ANGSTROM 0.15708000 0.18064847 0.18464109 -0.00217726 4.38236734 + GY16 / ANGSTROM 2.88266000 2.85384886 2.88304417 0.00327349 4.63127292 + GZ16 / ANGSTROM -1.05823000 -1.05877621 -1.00184595 -0.00377541 5.02351326 + GX17 / ANGSTROM 3.80777000 3.82122231 3.82773538 0.00464981 5.28616388 + GY17 / ANGSTROM 1.09126000 1.07438674 1.04640923 0.00048753 5.60505012 + GZ17 / ANGSTROM 0.32364000 0.32017660 0.27370010 0.00150090 5.85943615 + GX18 / ANGSTROM 2.59044000 2.61134121 2.62973086 0.00182593 5.91704332 + GY18 / ANGSTROM 3.04081000 3.01917295 3.00468842 0.00380691 6.63638415 + GZ18 / ANGSTROM -0.61405000 -0.62452842 -0.64619551 -0.00048087 6.90099371 + GX19 / ANGSTROM -3.81640000 -3.83722481 -3.80352261 0.00061381 7.41015214 + GY19 / ANGSTROM 0.02049000 0.03504867 0.00983932 -0.00338684 7.54782326 + GZ19 / ANGSTROM -0.30287000 -0.33461596 -0.38221470 -0.00131311 7.72571010 + GX20 / ANGSTROM -4.22480000 -4.27642247 -4.28367554 -0.00477812 7.86767585 + GY20 / ANGSTROM 1.24591000 1.23397181 1.17472847 0.00168029 8.57995081 + GZ20 / ANGSTROM 0.91440000 0.90617849 0.86508498 0.00544487 8.94145345 + GX21 / ANGSTROM -3.81296000 -3.85155900 -3.83206897 0.00015488 9.02198806 + GY21 / ANGSTROM 1.76576000 1.74005139 1.71544815 0.00209169 10.16082023 + GZ21 / ANGSTROM -0.73332000 -0.74069225 -0.75897706 -0.00141150 12.49553980 + Convergence: 0.00000000 (line search) 0.39910587 0.02335241 (total) + + Geometry written to block 3 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 3 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.921344762 -0.300842381 0.689514054 + 2 C 6.00 1.380119001 3.862251926 -1.173989289 + 3 C 6.00 5.239513625 1.893784476 0.176443628 + 4 C 6.00 3.964848492 3.974229335 -0.783134469 + 5 C 6.00 -6.863170765 1.884155627 0.047364249 + 6 C 6.00 1.319824666 -0.456555670 0.292604409 + 7 C 6.00 0.073218445 1.675914607 -0.611447053 + 8 O 8.00 1.290490230 -4.704620478 1.741430051 + 9 O 8.00 -3.466488281 2.584034570 3.007562634 + 10 O 8.00 -2.364101383 -3.125876582 0.385062512 + 11 C 6.00 0.135804050 -2.911881861 0.879727930 + 12 C 6.00 -4.193284797 2.102000954 0.903636683 + 13 O 8.00 -2.527275654 1.699322703 -1.055002148 + 14 H 1.00 -2.973878745 -4.776144232 0.808713758 + 15 H 1.00 4.872816126 -1.936138065 1.405649791 + 16 H 1.00 0.348921086 5.448163903 -1.893214471 + 17 H 1.00 7.233371581 1.977426864 0.517218227 + 18 H 1.00 4.969471126 5.678038225 -1.221132545 + 19 H 1.00 -7.187616072 0.018593621 -0.722281103 + 20 H 1.00 -8.094973614 2.219915082 1.634773689 + 21 H 1.00 -7.241560865 3.241727192 -1.434258778 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610976341 1- 6 2.636226602 1-15 2.022953318 2- 4 2.616511604 2- 7 2.608546282 + ( 1.381669173) ( 1.395031036) ( 1.070500791) ( 1.384598308) ( 1.380383241) + + 2-16 2.023801078 3- 4 2.621795593 3-17 2.024498191 4-18 2.025851348 5-12 2.812285573 + ( 1.070949406) ( 1.387394475) ( 1.071318303) ( 1.072034362) ( 1.488197431) + + 5-19 2.044001058 5-20 2.037140496 5-21 2.044843861 6- 7 2.630354652 6-11 2.788412731 + ( 1.081638775) ( 1.078008322) ( 1.082084767) ( 1.391923734) ( 1.475564466) + + 7-13 2.638154396 8-11 2.299944015 9-12 2.277519262 10-11 2.557345261 10-14 1.809611043 + ( 1.396051180) ( 1.217077954) ( 1.205211287) ( 1.353288828) ( 0.957604921) + + 12-13 2.602691359 + ( 1.377284949) + + Bond angles + + 1- 3- 4 119.56780471 1- 3-17 119.92500005 1- 6- 7 118.13511461 1- 6-11 116.06183280 + + 2- 4- 3 120.06539216 2- 4-18 119.57579299 2- 7- 6 121.07594816 2- 7-13 116.75397881 + + 3- 1- 6 121.21642786 3- 1-15 120.76895512 3- 4-18 120.35854525 4- 2- 7 119.90589031 + + 4- 2-16 121.52675270 4- 3-17 120.50708099 5-12- 9 126.91447729 5-12-13 111.50500199 + + 6- 1-15 118.01461656 6- 7-13 122.15051597 6-11- 8 123.50892411 6-11-10 116.61793891 + + 7- 2-16 118.56490000 7- 6-11 125.80300551 7-13-12 120.38576171 8-11-10 119.86902643 + + 9-12-13 121.57804620 11-10-14 111.12621658 12- 5-19 109.63577496 12- 5-20 108.90681768 + + 12- 5-21 110.17335138 19- 5-20 110.35661748 19- 5-21 107.68254681 20- 5-21 110.07747975 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 784.72110327 + + + Eigenvalues of metric + + 1 0.493E-03 0.167E-02 0.288E-02 0.408E-02 0.517E-02 0.578E-02 0.685E-02 0.848E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 111.935 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43495314. AND WROTE 27440565. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 2.58 SEC + SORT2 READ 27440565. AND WROTE 39707416. INTEGRALS IN 427 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.37 SEC + + FILE SIZES: FILE 1: 120.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.3 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67068584 2017.550173 -0.31618 0.60164 -0.98763 0 start + 2 0.000D+00 0.664D-03 -644.67386918 2017.807488 -0.31187 0.60414 -0.96840 1 diag + 3 0.909D-03 0.195D-03 -644.67424928 2017.694825 -0.31804 0.60386 -0.97236 2 diag + 4 0.368D-03 0.495D-04 -644.67426723 2017.764235 -0.31194 0.60440 -0.96633 3 diag + 5 0.861D-04 0.245D-04 -644.67427225 2017.753164 -0.31506 0.60499 -0.96905 4 diag + 6 0.470D-04 0.892D-05 -644.67427312 2017.748816 -0.31405 0.60468 -0.96798 5 diag + 7 0.181D-04 0.393D-05 -644.67427333 2017.749449 -0.31448 0.60494 -0.96840 6 diag + 8 0.985D-05 0.157D-05 -644.67427337 2017.750399 -0.31439 0.60492 -0.96831 7 orth + 9 0.443D-05 0.643D-06 -644.67427338 2017.750054 -0.31442 0.60493 -0.96833 8 diag + 10 0.237D-05 0.213D-06 -644.67427338 2017.750050 -0.31441 0.60496 -0.96833 9 diag + 11 0.784D-06 0.849D-07 -644.67427338 2017.750064 -0.31442 0.60494 -0.96833 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.674273381183 + Nuclear energy 784.72110327 + One-electron energy -2438.27040882 + Two-electron energy 1008.87503217 + Virial quotient -0.99960133 + !RHF STATE 1.1 Dipole moment -0.31441775 0.60494286 -0.96832860 + Dipole moment /Debye -0.79911786 1.53751068 -2.46108460 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.622575 -20.620092 -20.572797 -20.569863 -11.422472 -11.416160 -11.339069 -11.276917 -11.268427 -11.265623 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256772 -11.254212 -11.247654 -1.495733 -1.487366 -1.391470 -1.379950 -1.191211 -1.072616 -1.063341 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.023191 -0.922751 -0.875264 -0.834188 -0.802246 -0.734532 -0.714982 -0.700963 -0.694119 -0.674548 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.667145 -0.645130 -0.635925 -0.625963 -0.591172 -0.586538 -0.578258 -0.561938 -0.538110 -0.524168 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.518871 -0.483646 -0.471141 -0.464046 -0.457080 -0.365209 -0.354729 0.074626 0.128365 + + HOMO 47.1 -0.354729 = -9.6527eV + LUMO 48.1 0.074626 = 2.0307eV + LUMO-HOMO 0.429355 = 11.6833eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.30 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF INT + CPU TIMES * 104.81 13.30 13.36 6.60 8.45 + REAL TIME * 116.51 SEC + DISK USED * 461.61 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 104.7 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67427338 + C 2.0750862764 -0.1591989315 0.3648751226 + C 0.7303275212 2.0438156944 -0.6212483754 + C 2.7726311964 1.0021475835 0.0933699464 + C 2.0981074592 2.1030715873 -0.4144169125 + C -3.6318335501 0.9970522162 0.0250640814 + C 0.6984211334 -0.2415988550 0.1548395847 + C 0.0387455325 0.8868558141 -0.3235638451 + O 0.6828980183 -2.4895779340 0.9215250938 + O -1.8343865936 1.3674122016 1.5915336006 + O -1.2510285714 -1.6541426454 0.2037663053 + C 0.0718644079 -1.5409015161 0.4655319706 + C -2.2189907455 1.1123309982 0.4781839379 + O -1.3373766767 0.8992428453 -0.5582830920 + H -1.5737088541 -2.5274266743 0.4279528895 + H 2.5785832376 -1.0245601375 0.7438378331 + H 0.1846410866 2.8830441686 -1.0018459499 + H 3.8277353849 1.0464092287 0.2737000980 + H 2.6297308608 3.0046884203 -0.6461955118 + H -3.8035226124 0.0098393207 -0.3822146982 + H -4.2836755440 1.1747284672 0.8650849782 + H -3.8320689674 1.7154481479 -0.7589770572 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000272638 0.000024568 0.000079624 + 2 -0.000251238 -0.000783301 -0.000419678 + 3 -0.000197086 0.000376254 0.000383475 + 4 0.000201238 -0.000264739 0.000529462 + 5 -0.000992456 -0.000251286 -0.000352139 + 6 0.000628985 0.000448012 0.000120098 + 7 0.003512984 0.001210740 0.002021446 + 8 0.000369225 -0.000984357 0.000772226 + 9 0.001730750 0.000079559 -0.001200421 + 10 -0.002614244 0.001886254 -0.003041102 + 11 0.001830436 0.001354490 -0.000563288 + 12 -0.003179787 0.003529234 0.005259930 + 13 -0.000030343 -0.003441188 -0.004680280 + 14 0.000440738 -0.002692214 0.000988632 + 15 -0.000171635 -0.000107708 -0.000100052 + 16 -0.000499828 -0.000031072 -0.000047829 + 17 -0.000304631 -0.000012670 0.000547800 + 18 -0.000243926 -0.000259931 -0.000443258 + 19 -0.000685384 -0.000061614 -0.000477471 + 20 0.000981445 0.000128707 0.000782318 + 21 -0.000252605 -0.000147738 -0.000159491 + + Nuclear force contribution to virial = 0.027554501 + Reading points 1 to 3 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 2 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 3 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67269375 -644.67427338 0.00000000 + GX1 / ANGSTROM 2.07603120 2.07508628 2.07885448 -0.00051521 -0.00000000 + GY1 / ANGSTROM -0.15567700 -0.15919893 -0.16317466 0.00004643 -0.00000000 + GZ1 / ANGSTROM 0.38383160 0.36487512 0.34020200 0.00015047 -0.00000000 + GX2 / ANGSTROM 0.72456514 0.73032752 0.74421016 -0.00047477 0.00000000 + GY2 / ANGSTROM 2.02486479 2.04381569 2.06541754 -0.00148022 0.00000000 + GZ2 / ANGSTROM -0.64530744 -0.62124838 -0.59885890 -0.00079308 0.00000000 + GX3 / ANGSTROM 2.76680780 2.77263120 2.78851407 -0.00037244 0.01229556 + GY3 / ANGSTROM 1.01593868 1.00214758 0.98593832 0.00071102 0.02566354 + GZ3 / ANGSTROM 0.11979498 0.09336995 0.05412532 0.00072466 0.03670436 + GX4 / ANGSTROM 2.08700313 2.09810746 2.11659150 0.00038028 0.04446613 + GY4 / ANGSTROM 2.10649379 2.10307159 2.10549569 -0.00050028 0.05105895 + GZ4 / ANGSTROM -0.40479596 -0.41441691 -0.41650302 0.00100054 0.05728223 + GX5 / ANGSTROM -3.64430319 -3.63183355 -3.62450733 -0.00187547 0.07594136 + GY5 / ANGSTROM 1.02951740 0.99705222 0.95730434 -0.00047486 0.08284768 + GZ5 / ANGSTROM 0.05137816 0.02506408 -0.00088515 -0.00066545 0.10243963 + GX6 / ANGSTROM 0.70295145 0.69842113 0.69554038 0.00118861 0.11029698 + GY6 / ANGSTROM -0.25677016 -0.24159886 -0.22486049 0.00084662 0.19394479 + GZ6 / ANGSTROM 0.14972730 0.15483958 0.16068549 0.00022695 0.21474699 + GX7 / ANGSTROM 0.03554407 0.03874553 0.04316761 0.00663858 0.22885570 + GY7 / ANGSTROM 0.86348618 0.88685581 0.91309451 0.00228797 0.26116035 + GZ7 / ANGSTROM -0.34105759 -0.32356385 -0.30638644 0.00381998 0.29664764 + GX8 / ANGSTROM 0.68403061 0.68289802 0.66409550 0.00069773 0.30001241 + GY8 / ANGSTROM -2.50647842 -2.48957793 -2.47330167 -0.00186016 0.33980704 + GZ8 / ANGSTROM 0.91659907 0.92152509 0.92598945 0.00145930 0.35377413 + GX9 / ANGSTROM -1.80670510 -1.83438659 -1.87838200 0.00327064 0.37330379 + GY9 / ANGSTROM 1.40781793 1.36741220 1.30351311 0.00015034 0.37942039 + GZ9 / ANGSTROM 1.55856020 1.59153360 1.63034795 -0.00226847 0.42408591 + GX10 / ANGSTROM -1.23852726 -1.25102857 -1.27378785 -0.00494020 0.46502806 + GY10 / ANGSTROM -1.69875915 -1.65414265 -1.59141538 0.00356450 0.49057750 + GZ10 / ANGSTROM 0.15847961 0.20376631 0.26522208 -0.00574685 0.55887820 + GX11 / ANGSTROM 0.07651055 0.07186441 0.05747208 0.00345902 0.62647964 + GY11 / ANGSTROM -1.56268339 -1.54090152 -1.51312974 0.00255961 0.80593065 + GZ11 / ANGSTROM 0.44602253 0.46553197 0.49018463 -0.00106446 0.91766561 + GX12 / ANGSTROM -2.21237980 -2.21899075 -2.22857540 -0.00600893 1.16656127 + GY12 / ANGSTROM 1.12589558 1.11233100 1.08811964 0.00666929 1.28251769 + GZ12 / ANGSTROM 0.45726634 0.47818394 0.49567096 0.00993983 1.47516066 + GX13 / ANGSTROM -1.34308263 -1.33737668 -1.32948564 -0.00005734 1.79063569 + GY13 / ANGSTROM 0.86293683 0.89924285 0.94394495 -0.00650290 2.32472597 + GZ13 / ANGSTROM -0.58763095 -0.55828309 -0.53117117 -0.00884445 2.33270015 + GX14 / ANGSTROM -1.52495382 -1.57370885 -1.63114362 0.00083287 2.40010220 + GY14 / ANGSTROM -2.59009762 -2.52742667 -2.44813356 -0.00508755 2.58935460 + GZ14 / ANGSTROM 0.39604149 0.42795289 0.48227623 0.00186824 3.26551392 + GX15 / ANGSTROM 2.59068211 2.57858324 2.57593464 -0.00032434 3.42954216 + GY15 / ANGSTROM -1.01428584 -1.02456014 -1.03521100 -0.00020354 3.88933746 + GZ15 / ANGSTROM 0.77586842 0.74383783 0.70766414 -0.00018907 4.08594238 + GX16 / ANGSTROM 0.18064847 0.18464109 0.20348317 -0.00094454 4.38771052 + GY16 / ANGSTROM 2.85384886 2.88304417 2.91673080 -0.00005872 4.69544536 + GZ16 / ANGSTROM -1.05877621 -1.00184595 -0.95689000 -0.00009038 5.09099021 + GX17 / ANGSTROM 3.82122231 3.82773538 3.85066796 -0.00057567 5.33951891 + GY17 / ANGSTROM 1.07438674 1.04640923 1.00887002 -0.00002394 5.72626449 + GZ17 / ANGSTROM 0.32017660 0.27370010 0.19331437 0.00103519 5.93021510 + GX18 / ANGSTROM 2.61134121 2.62973086 2.65461087 -0.00046095 5.99648107 + GY18 / ANGSTROM 3.01917295 3.00468842 3.00529109 -0.00049120 6.73125477 + GZ18 / ANGSTROM -0.62452842 -0.64619551 -0.63677318 -0.00083764 6.97521182 + GX19 / ANGSTROM -3.83722481 -3.80352261 -3.75735735 -0.00129519 7.46725251 + GY19 / ANGSTROM 0.03504867 0.00983932 -0.02417449 -0.00011643 7.61956964 + GZ19 / ANGSTROM -0.33461596 -0.38221470 -0.43509487 -0.00090229 7.80111915 + GX20 / ANGSTROM -4.27642247 -4.28367554 -4.31709698 0.00185466 8.07497050 + GY20 / ANGSTROM 1.23397181 1.17472847 1.09857292 0.00024322 8.83914523 + GZ20 / ANGSTROM 0.90617849 0.86508498 0.81384849 0.00147837 8.98027301 + GX21 / ANGSTROM -3.85155900 -3.83206897 -3.81062626 -0.00047735 9.13848624 + GY21 / ANGSTROM 1.74005139 1.71544815 1.68978803 -0.00027918 10.37181885 + GZ21 / ANGSTROM -0.74069225 -0.75897706 -0.77444837 -0.00030139 12.81245135 + Convergence: 0.00000000 (line search) 0.51114882 0.01218367 (total) + + Geometry written to block 4 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 4 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.928465629 -0.308355417 0.642888605 + 2 C 6.00 1.406353390 3.903073503 -1.131679308 + 3 C 6.00 5.269527906 1.863153413 0.102282025 + 4 C 6.00 3.999778266 3.978810228 -0.787076643 + 5 C 6.00 -6.849326218 1.809043035 -0.001672700 + 6 C 6.00 1.314380824 -0.424924737 0.303651561 + 7 C 6.00 0.081574970 1.725498554 -0.578986458 + 8 O 8.00 1.254958623 -4.673862803 1.749866455 + 9 O 8.00 -3.549627559 2.463282794 3.080911120 + 10 O 8.00 -2.407110186 -3.007339222 0.501197094 + 11 C 6.00 0.108606498 -2.859400806 0.926314710 + 12 C 6.00 -4.211397169 2.056248111 0.936682366 + 13 O 8.00 -2.512363757 1.783797443 -1.003768037 + 14 H 1.00 -3.082414730 -4.626301971 0.911369999 + 15 H 1.00 4.867811011 -1.956265278 1.337291423 + 16 H 1.00 0.384527459 5.511822408 -1.808260036 + 17 H 1.00 7.276707872 1.906488049 0.365311222 + 18 H 1.00 5.016487532 5.679177115 -1.203326920 + 19 H 1.00 -7.100376363 -0.045683161 -0.822210153 + 20 H 1.00 -8.158130971 2.076001959 1.537950758 + 21 H 1.00 -7.201040013 3.193236596 -1.463495323 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.608860691 1- 6 2.638580972 1-15 2.019943547 2- 4 2.617315349 2- 7 2.608129580 + ( 1.380549619) ( 1.396276914) ( 1.068908088) ( 1.385023631) ( 1.380162732) + + 2-16 2.022365633 3- 4 2.622828006 3-17 2.024804598 4-18 2.024403510 5-12 2.810745497 + ( 1.070189801) ( 1.387940804) ( 1.071480446) ( 1.071268199) ( 1.487382457) + + 5-19 2.043603960 5-20 2.038302564 5-21 2.043678006 6- 7 2.631193736 6-11 2.787162509 + ( 1.081428640) ( 1.078623262) ( 1.081467823) ( 1.392367758) ( 1.474902877) + + 7-13 2.629136031 8-11 2.298832967 9-12 2.280643156 10-11 2.555668444 10-14 1.801476733 + ( 1.391278867) ( 1.216490013) ( 1.206864380) ( 1.352401494) ( 0.953300430) + + 12-13 2.593509527 + ( 1.372426133) + + Bond angles + + 1- 3- 4 119.52591476 1- 3-17 120.03060197 1- 6- 7 118.11266576 1- 6-11 116.00608743 + + 2- 4- 3 120.06612354 2- 4-18 119.66153295 2- 7- 6 121.02820456 2- 7-13 116.64046035 + + 3- 1- 6 121.29200719 3- 1-15 120.74672940 3- 4-18 120.27189685 4- 2- 7 119.97119500 + + 4- 2-16 121.44499414 4- 3-17 120.44330657 5-12- 9 127.00616561 5-12-13 110.84309963 + + 6- 1-15 117.96126054 6- 7-13 122.31561896 6-11- 8 123.62271731 6-11-10 116.05629323 + + 7- 2-16 118.58163672 7- 6-11 125.88124318 7-13-12 121.85594369 8-11-10 120.31635042 + + 9-12-13 122.14740255 11-10-14 112.52888520 12- 5-19 109.21773518 12- 5-20 109.81218925 + + 12- 5-21 109.92224427 19- 5-20 110.07612896 19- 5-21 107.84027973 20- 5-21 109.94260530 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 785.78256709 + + + Eigenvalues of metric + + 1 0.494E-03 0.166E-02 0.287E-02 0.407E-02 0.516E-02 0.575E-02 0.689E-02 0.851E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43495470. AND WROTE 27483353. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.84 SEC + SORT2 READ 27483353. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.39 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66892384 2019.792006 -0.28459 0.58297 -1.04151 0 start + 2 0.000D+00 0.876D-03 -644.67445972 2019.843033 -0.28235 0.58965 -1.01296 1 diag + 3 0.114D-02 0.258D-03 -644.67512400 2019.796749 -0.28942 0.58793 -1.02189 2 diag + 4 0.487D-03 0.658D-04 -644.67515261 2019.836877 -0.28282 0.59038 -1.01021 3 diag + 5 0.111D-03 0.345D-04 -644.67516226 2019.824724 -0.28652 0.59067 -1.01469 4 diag + 6 0.647D-04 0.102D-04 -644.67516368 2019.823487 -0.28556 0.59018 -1.01364 5 diag + 7 0.241D-04 0.502D-05 -644.67516398 2019.824988 -0.28610 0.59057 -1.01407 6 diag + 8 0.112D-04 0.181D-05 -644.67516405 2019.824803 -0.28603 0.59057 -1.01400 7 orth + 9 0.610D-05 0.712D-06 -644.67516405 2019.824693 -0.28607 0.59059 -1.01400 8 diag + 10 0.230D-05 0.315D-06 -644.67516406 2019.824822 -0.28605 0.59059 -1.01402 9 diag + 11 0.949D-06 0.144D-06 -644.67516406 2019.824729 -0.28607 0.59060 -1.01401 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675164056313 + Nuclear energy 785.78256709 + One-electron energy -2440.37009560 + Two-electron energy 1009.91236446 + Virial quotient -0.99956866 + !RHF STATE 1.1 Dipole moment -0.28606627 0.59059551 -1.01401011 + Dipole moment /Debye -0.72706031 1.50104573 -2.57718783 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.622998 -20.620183 -20.571135 -20.570419 -11.423311 -11.415784 -11.340016 -11.276977 -11.268662 -11.265652 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256739 -11.254229 -11.246334 -1.496441 -1.487158 -1.391367 -1.381760 -1.191486 -1.073036 -1.064334 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022704 -0.924988 -0.876835 -0.836468 -0.804132 -0.734951 -0.716641 -0.700042 -0.693948 -0.674611 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.667916 -0.646442 -0.636024 -0.625948 -0.590939 -0.585688 -0.577384 -0.561978 -0.537579 -0.523562 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519708 -0.485171 -0.470995 -0.464259 -0.455926 -0.365194 -0.354630 0.074318 0.128289 + + HOMO 47.1 -0.354630 = -9.6500eV + LUMO 48.1 0.074318 = 2.0223eV + LUMO-HOMO 0.428948 = 11.6723eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.46 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF INT + CPU TIMES * 149.63 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 201.14 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 149.5 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67516406 + C 2.0788544771 -0.1631746588 0.3402019976 + C 0.7442101617 2.0654175431 -0.5988588976 + C 2.7885140702 0.9859383229 0.0541253163 + C 2.1165914994 2.1054956918 -0.4165030213 + C -3.6245073316 0.9573043440 -0.0008851546 + C 0.6955403761 -0.2248604863 0.1606854854 + C 0.0431676149 0.9130945090 -0.3063864380 + O 0.6640955015 -2.4733016731 0.9259894469 + O -1.8783820044 1.3035131141 1.6303479478 + O -1.2737878498 -1.5914153762 0.2652220792 + C 0.0574720837 -1.5131297377 0.4901846328 + C -2.2285753996 1.0881196365 0.4956709599 + O -1.3294856408 0.9439449524 -0.5311711682 + H -1.6311436236 -2.4481335648 0.4822762327 + H 2.5759346449 -1.0352110000 0.7076641426 + H 0.2034831674 2.9167307984 -0.9568899991 + H 3.8506679622 1.0088700249 0.1933143727 + H 2.6546108712 3.0052910950 -0.6367731809 + H -3.7573573467 -0.0241744875 -0.4350948740 + H -4.3170969778 1.0985729227 0.8138484899 + H -3.8106262560 1.6897880297 -0.7744483702 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001358484 0.000117684 0.000756518 + 2 -0.001689415 -0.001253834 -0.000534862 + 3 -0.000187575 -0.000928798 0.000366906 + 4 0.000674990 0.000845302 0.000732888 + 5 0.000410994 -0.000217938 -0.000462346 + 6 -0.001385815 -0.000155038 -0.000268742 + 7 0.001984187 0.001091088 -0.000977721 + 8 0.001136150 -0.000693824 0.000694422 + 9 0.001110224 0.000644432 0.002376617 + 10 -0.002298857 -0.001764219 -0.000729728 + 11 0.002016996 0.001449403 -0.000035097 + 12 -0.001373273 0.002142864 -0.000123346 + 13 0.000333919 -0.002347760 -0.001627644 + 14 -0.000091788 0.001377593 -0.000913535 + 15 -0.000786162 0.001078719 -0.000169623 + 16 -0.000059127 -0.000347519 0.000212339 + 17 -0.000015403 -0.000175924 -0.000467548 + 18 -0.000426982 -0.000616181 0.000433385 + 19 -0.000339711 -0.000090830 0.000075817 + 20 -0.000530363 -0.000085567 0.000292965 + 21 0.000158526 -0.000069655 0.000368333 + + Nuclear force contribution to virial = 0.006401752 + Reading points 1 to 4 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 3 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 4 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67427338 -644.67516406 0.00000000 + GX1 / ANGSTROM 2.07508628 2.07885448 2.08101566 0.00256716 -0.00000000 + GY1 / ANGSTROM -0.15919893 -0.16317466 -0.16726757 0.00022239 -0.00000000 + GZ1 / ANGSTROM 0.36487512 0.34020200 0.31579167 0.00142961 -0.00000000 + GX2 / ANGSTROM 0.73032752 0.74421016 0.76225541 -0.00319253 -0.00000000 + GY2 / ANGSTROM 2.04381569 2.06541754 2.09009911 -0.00236940 0.00000000 + GZ2 / ANGSTROM -0.62124838 -0.59885890 -0.57880037 -0.00101074 0.00000000 + GX3 / ANGSTROM 2.77263120 2.78851407 2.80248833 -0.00035447 0.01325502 + GY3 / ANGSTROM 1.00214758 0.98593832 0.97488459 -0.00175517 0.02719777 + GZ3 / ANGSTROM 0.09336995 0.05412532 0.02884227 0.00069335 0.03747806 + GX4 / ANGSTROM 2.09810746 2.11659150 2.13917725 0.00127555 0.04776369 + GY4 / ANGSTROM 2.10307159 2.10549569 2.10681605 0.00159739 0.05262999 + GZ4 / ANGSTROM -0.41441691 -0.41650302 -0.42673620 0.00138496 0.05898449 + GX5 / ANGSTROM -3.63183355 -3.62450733 -3.62006023 0.00077667 0.07790770 + GY5 / ANGSTROM 0.99705222 0.95730434 0.91726961 -0.00041184 0.08613811 + GZ5 / ANGSTROM 0.02506408 -0.00088515 -0.02478967 -0.00087371 0.10446844 + GX6 / ANGSTROM 0.69842113 0.69554038 0.69212864 -0.00261881 0.11087339 + GY6 / ANGSTROM -0.24159886 -0.22486049 -0.20641394 -0.00029298 0.19484779 + GZ6 / ANGSTROM 0.15483958 0.16068549 0.16457088 -0.00050785 0.22339408 + GX7 / ANGSTROM 0.03874553 0.04316761 0.04827326 0.00374957 0.22982919 + GY7 / ANGSTROM 0.88685581 0.91309451 0.94224250 0.00206186 0.24762309 + GZ7 / ANGSTROM -0.32356385 -0.30638644 -0.29160902 -0.00184762 0.29724343 + GX8 / ANGSTROM 0.68289802 0.66409550 0.63658557 0.00214701 0.30102564 + GY8 / ANGSTROM -2.48957793 -2.47330167 -2.45803434 -0.00131114 0.34239867 + GZ8 / ANGSTROM 0.92152509 0.92598945 0.92201162 0.00131227 0.35625214 + GX9 / ANGSTROM -1.83438659 -1.87838200 -1.91612826 0.00209802 0.37779478 + GY9 / ANGSTROM 1.36741220 1.30351311 1.22542322 0.00121780 0.39042191 + GZ9 / ANGSTROM 1.59153360 1.63034795 1.66066583 0.00449116 0.42705363 + GX10 / ANGSTROM -1.25102857 -1.27378785 -1.30031256 -0.00434421 0.46859975 + GY10 / ANGSTROM -1.65414265 -1.59141538 -1.52945991 -0.00333389 0.50471254 + GZ10 / ANGSTROM 0.20376631 0.26522208 0.32376330 -0.00137899 0.56438321 + GX11 / ANGSTROM 0.07186441 0.05747208 0.03778219 0.00381157 0.62794777 + GY11 / ANGSTROM -1.54090152 -1.51312974 -1.48359561 0.00273898 0.81040367 + GZ11 / ANGSTROM 0.46553197 0.49018463 0.50924383 -0.00006632 0.92441435 + GX12 / ANGSTROM -2.21899075 -2.22857540 -2.23765646 -0.00259511 1.18162660 + GY12 / ANGSTROM 1.11233100 1.08811964 1.05915956 0.00404943 1.29040438 + GZ12 / ANGSTROM 0.47818394 0.49567096 0.50724798 -0.00023309 1.48717044 + GX13 / ANGSTROM -1.33737668 -1.32948564 -1.32162187 0.00063102 1.80677169 + GY13 / ANGSTROM 0.89924285 0.94394495 0.99367809 -0.00443662 2.32886471 + GZ13 / ANGSTROM -0.55828309 -0.53117117 -0.51159007 -0.00307580 2.34549700 + GX14 / ANGSTROM -1.57370885 -1.63114362 -1.68000106 -0.00017345 2.40555535 + GY14 / ANGSTROM -2.52742667 -2.44813356 -2.37466337 0.00260327 2.61838932 + GZ14 / ANGSTROM 0.42795289 0.48227623 0.54840825 -0.00172633 3.27059438 + GX15 / ANGSTROM 2.57858324 2.57593464 2.57381642 -0.00148563 3.43503213 + GY15 / ANGSTROM -1.02456014 -1.03521100 -1.05097652 0.00203848 3.91866740 + GZ15 / ANGSTROM 0.74383783 0.70766414 0.66379595 -0.00032054 4.11745216 + GX16 / ANGSTROM 0.18464109 0.20348317 0.22799227 -0.00011173 4.37263914 + GY16 / ANGSTROM 2.88304417 2.91673080 2.95669323 -0.00065672 4.69589183 + GZ16 / ANGSTROM -1.00184595 -0.95689000 -0.91124321 0.00040126 5.11093053 + GX17 / ANGSTROM 3.82773538 3.85066796 3.86756942 -0.00002911 5.35552986 + GY17 / ANGSTROM 1.04640923 1.00887002 0.98387525 -0.00033245 5.75665485 + GZ17 / ANGSTROM 0.27370010 0.19331437 0.15609222 -0.00088354 5.94912729 + GX18 / ANGSTROM 2.62973086 2.65461087 2.68809910 -0.00080688 6.00873793 + GY18 / ANGSTROM 3.00468842 3.00529109 2.99827254 -0.00116441 6.78189541 + GZ18 / ANGSTROM -0.64619551 -0.63677318 -0.65775704 0.00081898 7.01411162 + GX19 / ANGSTROM -3.80352261 -3.75735735 -3.71988442 -0.00064196 7.47149751 + GY19 / ANGSTROM 0.00983932 -0.02417449 -0.05624420 -0.00017164 7.63387169 + GZ19 / ANGSTROM -0.38221470 -0.43509487 -0.48885339 0.00014327 7.82241219 + GX20 / ANGSTROM -4.28367554 -4.31709698 -4.33661138 -0.00100224 8.11870301 + GY20 / ANGSTROM 1.17472847 1.09857292 1.02075278 -0.00016170 8.97115874 + GZ20 / ANGSTROM 0.86508498 0.81384849 0.77753898 0.00055362 9.01962238 + GX21 / ANGSTROM -3.83206897 -3.81062626 -3.80272728 0.00029957 9.17058051 + GY21 / ANGSTROM 1.71544815 1.68978803 1.66616894 -0.00013163 10.40828479 + GZ21 / ANGSTROM -0.75897706 -0.77444837 -0.78407381 0.00069605 12.87876596 + Convergence: 0.00000000 (line search) 0.48735669 0.00801374 (total) + + Geometry written to block 5 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 5 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.932549672 -0.316089906 0.596759766 + 2 C 6.00 1.440453967 3.949714901 -1.093774178 + 3 C 6.00 5.295935436 1.842264879 0.054503990 + 4 C 6.00 4.042459146 3.981305338 -0.806414556 + 5 C 6.00 -6.840922422 1.733388349 -0.046845684 + 6 C 6.00 1.307933578 -0.390065820 0.310993895 + 7 C 6.00 0.091223243 1.780580276 -0.551061193 + 8 O 8.00 1.202972381 -4.645011725 1.742349447 + 9 O 8.00 -3.620957649 2.315714278 3.138203616 + 10 O 8.00 -2.457234629 -2.890260356 0.611823973 + 11 C 6.00 0.071397988 -2.803589396 0.962331366 + 12 C 6.00 -4.228557889 2.001521489 0.958559767 + 13 O 8.00 -2.497503382 1.877779449 -0.966765128 + 14 H 1.00 -3.174741906 -4.487463421 1.036341399 + 15 H 1.00 4.863808153 -1.986057784 1.254392559 + 16 H 1.00 0.430842955 5.587340465 -1.722000106 + 17 H 1.00 7.308647005 1.859254769 0.294971555 + 18 H 1.00 5.079771117 5.665913970 -1.242980670 + 19 H 1.00 -7.029562802 -0.106286129 -0.923799028 + 20 H 1.00 -8.195007843 1.928943207 1.469335733 + 21 H 1.00 -7.186113105 3.148602984 -1.481684761 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.609857745 1- 6 2.641163419 1-15 2.022007904 2- 4 2.618015367 2- 7 2.611533257 + ( 1.381077237) ( 1.397643487) ( 1.070000499) ( 1.385394065) ( 1.381963880) + + 2-16 2.023808218 3- 4 2.624476641 3-17 2.027096733 4-18 2.025959609 5-12 2.811971543 + ( 1.070953184) ( 1.388813224) ( 1.072693391) ( 1.072091652) ( 1.488031253) + + 5-19 2.046713108 5-20 2.042203496 5-21 2.044688790 6- 7 2.633482008 6-11 2.788970566 + ( 1.083073930) ( 1.080687546) ( 1.082002707) ( 1.393578659) ( 1.475859660) + + 7-13 2.623692622 8-11 2.297765220 9-12 2.284456711 10-11 2.554280760 10-14 1.801690697 + ( 1.388398339) ( 1.215924986) ( 1.208882427) ( 1.351667163) ( 0.953413655) + + 12-13 2.592052807 + ( 1.371655270) + + Bond angles + + 1- 3- 4 119.51743670 1- 3-17 120.06455598 1- 6- 7 118.12862882 1- 6-11 116.07571552 + + 2- 4- 3 120.05693971 2- 4-18 119.68691395 2- 7- 6 120.92725957 2- 7-13 116.49120125 + + 3- 1- 6 121.31941369 3- 1-15 120.66352377 3- 4-18 120.25548311 4- 2- 7 120.04605547 + + 4- 2-16 121.34059254 4- 3-17 120.41789606 5-12- 9 126.96637878 5-12-13 110.50545341 + + 6- 1-15 118.01697189 6- 7-13 122.56522877 6-11- 8 123.67286262 6-11-10 115.86364655 + + 7- 2-16 118.61205103 7- 6-11 125.79565090 7-13-12 122.88892126 8-11-10 120.45840245 + + 9-12-13 122.52328073 11-10-14 113.07837424 12- 5-19 108.93711962 12- 5-20 109.96243786 + + 12- 5-21 109.98315720 19- 5-20 110.06368832 19- 5-21 107.81191782 20- 5-21 110.04590236 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 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-0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.57115374 + + + Eigenvalues of metric + + 1 0.500E-03 0.166E-02 0.288E-02 0.409E-02 0.519E-02 0.575E-02 0.695E-02 0.857E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494787. AND WROTE 27513343. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 1.80 SEC + SORT2 READ 27513343. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.97 SEC, REAL TIME: 1.54 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66921117 2021.455718 -0.24903 0.57323 -1.05871 0 start + 2 0.000D+00 0.883D-03 -644.67478880 2021.384545 -0.25553 0.58459 -1.03635 1 diag + 3 0.118D-02 0.258D-03 -644.67545536 2021.396398 -0.26035 0.58509 -1.03892 2 diag + 4 0.482D-03 0.503D-04 -644.67548148 2021.401259 -0.25789 0.58831 -1.03173 3 diag + 5 0.113D-03 0.289D-04 -644.67548761 2021.391123 -0.26079 0.58791 -1.03553 4 diag + 6 0.463D-04 0.106D-04 -644.67548912 2021.396873 -0.25979 0.58767 -1.03433 5 diag + 7 0.253D-04 0.439D-05 -644.67548939 2021.395944 -0.26042 0.58816 -1.03477 6 diag + 8 0.108D-04 0.182D-05 -644.67548944 2021.395127 -0.26027 0.58802 -1.03463 7 orth + 9 0.527D-05 0.765D-06 -644.67548945 2021.395520 -0.26032 0.58810 -1.03466 8 diag + 10 0.246D-05 0.271D-06 -644.67548945 2021.395596 -0.26030 0.58809 -1.03466 9 diag + 11 0.985D-06 0.125D-06 -644.67548945 2021.395485 -0.26032 0.58810 -1.03466 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675489454413 + Nuclear energy 786.57115374 + One-electron energy -2441.94438555 + Two-electron energy 1010.69774235 + Virial quotient -0.99962213 + !RHF STATE 1.1 Dipole moment -0.26031631 0.58810318 -1.03465689 + Dipole moment /Debye -0.66161472 1.49471129 -2.62966326 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.623888 -20.620626 -20.570805 -20.569880 -11.423945 -11.415862 -11.341132 -11.277520 -11.269018 -11.266252 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256991 -11.254567 -11.246133 -1.496956 -1.486271 -1.390642 -1.382790 -1.191029 -1.072892 -1.064292 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.021835 -0.925897 -0.877172 -0.837349 -0.804695 -0.734662 -0.718211 -0.699174 -0.693248 -0.674414 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668055 -0.647429 -0.635678 -0.625386 -0.590694 -0.585093 -0.576375 -0.561790 -0.537909 -0.522402 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519332 -0.486926 -0.471187 -0.464031 -0.454836 -0.365229 -0.353949 0.074118 0.127833 + + HOMO 47.1 -0.353949 = -9.6314eV + LUMO 48.1 0.074118 = 2.0169eV + LUMO-HOMO 0.428067 = 11.6483eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.57 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF INT + CPU TIMES * 194.02 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 248.74 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 193.9 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67548945 + C 2.0810156595 -0.1672675745 0.3157916672 + C 0.7622554100 2.0900991076 -0.5788003666 + C 2.8024883332 0.9748845868 0.0288422691 + C 2.1391772486 2.1068160469 -0.4267362039 + C -3.6200602344 0.9172696085 -0.0247896683 + C 0.6921286403 -0.2064139417 0.1645708813 + C 0.0482732609 0.9422425007 -0.2916090242 + O 0.6365855673 -2.4580343402 0.9220116172 + O -1.9161282625 1.2254232184 1.6606658306 + O -1.3003125627 -1.5294599086 0.3237633023 + C 0.0377821882 -1.4835956117 0.5092438262 + C -2.2376564619 1.0591595552 0.5072479823 + O -1.3216218690 0.9936780877 -0.5115900724 + H -1.6800010609 -2.3746633688 0.5484082489 + H 2.5738164237 -1.0509765150 0.6637959536 + H 0.2279922723 2.9566932332 -0.9112432102 + H 3.8675694234 0.9838752496 0.1560922243 + H 2.6880991022 2.9982725409 -0.6577570419 + H -3.7198844240 -0.0562441972 -0.4888533915 + H -4.3366113782 1.0207527827 0.7775389822 + H -3.8027272762 1.6661689395 -0.7840738062 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001741615 -0.000157015 -0.000328910 + 2 -0.001591759 -0.000572311 0.000623628 + 3 -0.000407159 -0.000639940 0.001322871 + 4 0.000899526 0.000872483 -0.000546357 + 5 0.001181403 0.000262580 -0.000926432 + 6 -0.001818368 -0.000100258 0.000713667 + 7 -0.000334790 -0.000343950 -0.003563816 + 8 0.001089009 -0.000412584 0.000286383 + 9 0.001058302 0.000734286 0.006949747 + 10 -0.001288143 -0.001279724 0.000399851 + 11 0.001020577 0.001000210 0.000947548 + 12 -0.000810071 0.000875812 -0.004167060 + 13 0.001307726 -0.001305126 -0.001577723 + 14 -0.000958595 0.001262882 -0.001206266 + 15 -0.000118670 0.000336291 -0.000439685 + 16 -0.000191520 0.000553871 0.000790838 + 17 0.000834330 0.000129762 0.000234289 + 18 0.000038100 -0.000320689 -0.000332891 + 19 -0.000156200 -0.001133749 -0.000417177 + 20 -0.001631596 0.000025261 0.001356579 + 21 0.000136282 0.000211907 -0.000119086 + + Nuclear force contribution to virial = 0.041119299 + Reading points 1 to 5 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 4 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 5 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67516406 -644.67548945 0.00000000 + GX1 / ANGSTROM 2.07885448 2.08101566 2.07856774 0.00329118 -0.00000000 + GY1 / ANGSTROM -0.16317466 -0.16726757 -0.16770854 -0.00029671 -0.00000000 + GZ1 / ANGSTROM 0.34020200 0.31579167 0.31415984 -0.00062155 0.00000000 + GX2 / ANGSTROM 0.74421016 0.76225541 0.76637232 -0.00300799 0.00000000 + GY2 / ANGSTROM 2.06541754 2.09009911 2.09369881 -0.00108151 0.00000000 + GZ2 / ANGSTROM -0.59885890 -0.57880037 -0.57897479 0.00117849 0.00000000 + GX3 / ANGSTROM 2.78851407 2.80248833 2.80281907 -0.00076942 0.01317661 + GY3 / ANGSTROM 0.98593832 0.97488459 0.97224707 -0.00120931 0.02600021 + GZ3 / ANGSTROM 0.05412532 0.02884227 0.02364386 0.00249986 0.03552200 + GX4 / ANGSTROM 2.11659150 2.13917725 2.14179763 0.00169986 0.04541331 + GY4 / ANGSTROM 2.10549569 2.10681605 2.10832615 0.00164875 0.05142492 + GZ4 / ANGSTROM -0.41650302 -0.42673620 -0.42290170 -0.00103246 0.05791704 + GX5 / ANGSTROM -3.62450733 -3.62006023 -3.62153876 0.00223253 0.07612513 + GY5 / ANGSTROM 0.95730434 0.91726961 0.91449731 0.00049620 0.08319314 + GZ5 / ANGSTROM -0.00088515 -0.02478967 -0.02817506 -0.00175070 0.09964508 + GX6 / ANGSTROM 0.69554038 0.69212864 0.69042426 -0.00343622 0.11021861 + GY6 / ANGSTROM -0.22486049 -0.20641394 -0.20306432 -0.00018946 0.19321589 + GZ6 / ANGSTROM 0.16068549 0.16457088 0.16488241 0.00134864 0.21907474 + GX7 / ANGSTROM 0.04316761 0.04827326 0.04839546 -0.00063266 0.22946089 + GY7 / ANGSTROM 0.91309451 0.94224250 0.94780211 -0.00064997 0.24949264 + GZ7 / ANGSTROM -0.30638644 -0.29160902 -0.28941669 -0.00673464 0.29367983 + GX8 / ANGSTROM 0.66409550 0.63658557 0.63368574 0.00205793 0.29754246 + GY8 / ANGSTROM -2.47330167 -2.45803434 -2.45659072 -0.00077967 0.33699961 + GZ8 / ANGSTROM 0.92598945 0.92201162 0.91806136 0.00054119 0.35094336 + GX9 / ANGSTROM -1.87838200 -1.91612826 -1.92056480 0.00199990 0.37181518 + GY9 / ANGSTROM 1.30351311 1.22542322 1.21157770 0.00138760 0.38467564 + GZ9 / ANGSTROM 1.63034795 1.66066583 1.65743597 0.01313312 0.42352634 + GX10 / ANGSTROM -1.27378785 -1.30031256 -1.30147682 -0.00243424 0.46269219 + GY10 / ANGSTROM -1.59141538 -1.52945991 -1.52707912 -0.00241833 0.49582213 + GZ10 / ANGSTROM 0.26522208 0.32376330 0.33080440 0.00075561 0.55889098 + GX11 / ANGSTROM 0.05747208 0.03778219 0.03559422 0.00192861 0.62118078 + GY11 / ANGSTROM -1.51312974 -1.48359561 -1.48051627 0.00189012 0.80356036 + GZ11 / ANGSTROM 0.49018463 0.50924383 0.50951404 0.00179061 0.91508700 + GX12 / ANGSTROM -2.22857540 -2.23765646 -2.24039942 -0.00153081 1.17632562 + GY12 / ANGSTROM 1.08811964 1.05915956 1.05564726 0.00165505 1.28111982 + GZ12 / ANGSTROM 0.49567096 0.50724798 0.50525313 -0.00787460 1.48246928 + GX13 / ANGSTROM -1.32948564 -1.32162187 -1.32172790 0.00247124 1.80146269 + GY13 / ANGSTROM 0.94394495 0.99367809 1.00521060 -0.00246633 2.31818701 + GZ13 / ANGSTROM -0.53117117 -0.51159007 -0.51008186 -0.00298146 2.34074571 + GX14 / ANGSTROM -1.63114362 -1.68000106 -1.67375707 -0.00181148 2.37371608 + GY14 / ANGSTROM -2.44813356 -2.37466337 -2.37319497 0.00238650 2.60555815 + GZ14 / ANGSTROM 0.48227623 0.54840825 0.56851318 -0.00227951 3.25625530 + GX15 / ANGSTROM 2.57593464 2.57381642 2.57005523 -0.00022425 3.40934641 + GY15 / ANGSTROM -1.03521100 -1.05097652 -1.05275110 0.00063550 3.91069406 + GZ15 / ANGSTROM 0.70766414 0.66379595 0.66340818 -0.00083088 4.09869609 + GX16 / ANGSTROM 0.20348317 0.22799227 0.23556100 -0.00036192 4.35107031 + GY16 / ANGSTROM 2.91673080 2.95669323 2.95979452 0.00104667 4.67168690 + GZ16 / ANGSTROM -0.95689000 -0.91124321 -0.91757224 0.00149447 5.09059603 + GX17 / ANGSTROM 3.85066796 3.86756942 3.86823519 0.00157665 5.33420073 + GY17 / ANGSTROM 1.00887002 0.98387525 0.97560052 0.00024521 5.73039209 + GZ17 / ANGSTROM 0.19331437 0.15609222 0.14207448 0.00044274 5.93285368 + GX18 / ANGSTROM 2.65461087 2.68809910 2.69168085 0.00007200 5.96746567 + GY18 / ANGSTROM 3.00529109 2.99827254 3.00236759 -0.00060601 6.78375819 + GZ18 / ANGSTROM -0.63677318 -0.65775704 -0.64401093 -0.00062907 7.00670289 + GX19 / ANGSTROM -3.75735735 -3.71988442 -3.71921093 -0.00029518 7.45090005 + GY19 / ANGSTROM -0.02417449 -0.05624420 -0.05639445 -0.00214248 7.61296843 + GZ19 / ANGSTROM -0.43509487 -0.48885339 -0.49570252 -0.00078835 7.80588066 + GX20 / ANGSTROM -4.31709698 -4.33661138 -4.33432709 -0.00308327 8.06051064 + GY20 / ANGSTROM 1.09857292 1.02075278 1.01300765 0.00004774 8.92187021 + GZ20 / ANGSTROM 0.81384849 0.77753898 0.77529421 0.00256356 9.02821255 + GX21 / ANGSTROM -3.81062626 -3.80272728 -3.80800591 0.00025754 9.15250314 + GY21 / ANGSTROM 1.68978803 1.66616894 1.66620221 0.00040045 10.34377951 + GZ21 / ANGSTROM -0.77444837 -0.78407381 -0.78368927 -0.00022504 12.78525577 + Convergence: 0.00000000 (line search) 0.08117814 0.01115704 (total) + + Geometry written to block 6 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 6 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.927923783 -0.316923206 0.593676053 + 2 C 6.00 1.448233807 3.956517360 -1.094103784 + 3 C 6.00 5.296560446 1.837280696 0.044680425 + 4 C 6.00 4.047410945 3.984159012 -0.799168395 + 5 C 6.00 -6.843716425 1.728149467 -0.053243143 + 6 C 6.00 1.304712771 -0.383735958 0.311582595 + 7 C 6.00 0.091454168 1.791086412 -0.546918286 + 8 O 8.00 1.197492494 -4.642283686 1.734884540 + 9 O 8.00 -3.629341499 2.289550048 3.132100061 + 10 O 8.00 -2.459434755 -2.885761319 0.625129721 + 11 C 6.00 0.067263321 -2.797770282 0.962842004 + 12 C 6.00 -4.233741326 1.994884203 0.954790047 + 13 O 8.00 -2.497703759 1.899572745 -0.963915022 + 14 H 1.00 -3.162942481 -4.484688559 1.074334221 + 15 H 1.00 4.856700518 -1.989411257 1.253659765 + 16 H 1.00 0.445145779 5.593201051 -1.733960240 + 17 H 1.00 7.309905116 1.843617791 0.268481863 + 18 H 1.00 5.086539634 5.673652483 -1.217004291 + 19 H 1.00 -7.028290073 -0.106570072 -0.936742010 + 20 H 1.00 -8.190691171 1.914307037 1.465093719 + 21 H 1.00 -7.196088278 3.148665850 -1.480958083 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610585560 1- 6 2.639181062 1-15 2.023714655 2- 4 2.616003200 2- 7 2.613303302 + ( 1.381462380) ( 1.396594469) ( 1.070903673) ( 1.384329272) ( 1.382900548) + + 2-16 2.023446411 3- 4 2.623269298 3-17 2.025755168 4-18 2.027008499 5-12 2.810560149 + ( 1.070761725) ( 1.388174326) ( 1.071983466) ( 1.072646700) ( 1.487284375) + + 5-19 2.044708651 5-20 2.038220408 5-21 2.044603303 6- 7 2.634173977 6-11 2.789799576 + ( 1.082013217) ( 1.078579787) ( 1.081957470) ( 1.393944833) ( 1.476298353) + + 7-13 2.624765577 8-11 2.296888625 9-12 2.278772917 10-11 2.550685236 10-14 1.803684042 + ( 1.388966122) ( 1.215461112) ( 1.205874692) ( 1.349764494) ( 0.954468487) + + 12-13 2.589274001 + ( 1.370184789) + + Bond angles + + 1- 3- 4 119.55963719 1- 3-17 120.02651433 1- 6- 7 118.14673460 1- 6-11 115.96563470 + + 2- 4- 3 120.04877496 2- 4-18 119.66388433 2- 7- 6 120.87961285 2- 7-13 116.39937184 + + 3- 1- 6 121.29898845 3- 1-15 120.65979064 3- 4-18 120.28665261 4- 2- 7 120.06561046 + + 4- 2-16 121.30869887 4- 3-17 120.41379392 5-12- 9 126.96041616 5-12-13 110.69265612 + + 6- 1-15 118.04115998 6- 7-13 122.69979264 6-11- 8 123.71668567 6-11-10 115.99758771 + + 7- 2-16 118.62482793 7- 6-11 125.88761399 7-13-12 123.03645252 8-11-10 120.28108349 + + 9-12-13 122.34096207 11-10-14 112.58031061 12- 5-19 108.90243629 12- 5-20 109.74587802 + + 12- 5-21 110.15448643 19- 5-20 110.13155188 19- 5-21 107.82635415 20- 5-21 110.04913840 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 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0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.81019554 + + + Eigenvalues of metric + + 1 0.499E-03 0.166E-02 0.287E-02 0.410E-02 0.519E-02 0.573E-02 0.692E-02 0.856E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494637. AND WROTE 27519660. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.73 SEC + SORT2 READ 27519660. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.95 SEC, REAL TIME: 1.74 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67538096 2021.820182 -0.25204 0.58568 -1.02408 0 start + 2 0.000D+00 0.176D-03 -644.67559641 2021.861533 -0.25561 0.59002 -1.02158 1 diag + 3 0.268D-03 0.512D-04 -644.67562214 2021.844856 -0.25520 0.59117 -1.01996 2 diag + 4 0.955D-04 0.130D-04 -644.67562358 2021.848745 -0.25691 0.59138 -1.02077 3 diag + 5 0.255D-04 0.558D-05 -644.67562391 2021.851018 -0.25608 0.59150 -1.02030 4 diag + 6 0.123D-04 0.209D-05 -644.67562396 2021.848877 -0.25653 0.59154 -1.02048 5 diag + 7 0.437D-05 0.854D-06 -644.67562397 2021.849336 -0.25642 0.59158 -1.02039 6 diag + 8 0.199D-05 0.345D-06 -644.67562397 2021.849439 -0.25643 0.59159 -1.02043 7 orth + 9 0.734D-06 0.160D-06 -644.67562397 2021.849395 -0.25643 0.59159 -1.02040 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675623967613 + Nuclear energy 786.81019554 + One-electron energy -2442.41051708 + Two-electron energy 1010.92469757 + Virial quotient -0.99957684 + !RHF STATE 1.1 Dipole moment -0.25643010 0.59159127 -1.02040311 + Dipole moment /Debye -0.65173761 1.50357654 -2.59343614 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624341 -20.620345 -20.570639 -20.569398 -11.423749 -11.415261 -11.341479 -11.277576 -11.268796 -11.266195 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256889 -11.254340 -11.245555 -1.498180 -1.487508 -1.391516 -1.382992 -1.191170 -1.073022 -1.064340 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.021990 -0.925807 -0.877330 -0.837246 -0.804611 -0.734417 -0.718553 -0.699537 -0.693638 -0.674850 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668178 -0.648071 -0.635870 -0.625545 -0.591101 -0.585421 -0.576599 -0.561902 -0.537880 -0.522574 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519533 -0.487150 -0.471529 -0.464177 -0.454664 -0.365509 -0.353588 0.074377 0.127756 + + HOMO 47.1 -0.353588 = -9.6216eV + LUMO 48.1 0.074377 = 2.0239eV + LUMO-HOMO 0.427965 = 11.6455eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.59 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF INT + CPU TIMES * 238.12 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 296.03 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 238.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67562397 + C 2.0785677448 -0.1677085377 0.3141598367 + C 0.7663723238 2.0936988141 -0.5789747870 + C 2.8028190743 0.9722470706 0.0236438626 + C 2.1417976278 2.1083261459 -0.4229017007 + C -3.6215387569 0.9144973119 -0.0281750577 + C 0.6904242625 -0.2030643233 0.1648824082 + C 0.0483954615 0.9478021087 -0.2894166920 + O 0.6336857355 -2.4565907243 0.9180613589 + O -1.9205648048 1.2115777042 1.6574359685 + O -1.3014768193 -1.5270791205 0.3308044009 + C 0.0355942164 -1.4805162694 0.5095140441 + C -2.2403994183 1.0556472551 0.5052531320 + O -1.3217279039 1.0052106034 -0.5100818613 + H -1.6737570744 -2.3731949750 0.5685131848 + H 2.5700552253 -1.0527510963 0.6634081757 + H 0.2355610008 2.9597945217 -0.9175722402 + H 3.8682351873 0.9756005170 0.1420744827 + H 2.6916808469 3.0023675858 -0.6440109339 + H -3.7192109250 -0.0563944532 -0.4957025225 + H -4.3343270935 1.0130076550 0.7752942052 + H -3.8080059107 1.6662022064 -0.7836892653 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000313371 -0.000152792 0.000095001 + 2 -0.000120869 -0.000043711 0.000017550 + 3 -0.000341607 -0.000077384 0.000357033 + 4 0.000078657 0.000447726 0.000216806 + 5 0.000445086 -0.000118332 -0.000157597 + 6 -0.000732523 0.000169598 0.000368211 + 7 -0.000438613 -0.000890542 -0.002762552 + 8 -0.000059857 0.000301666 -0.000196741 + 9 0.000226972 0.000012135 0.001322899 + 10 0.000438052 -0.000258197 0.000188360 + 11 0.000205575 -0.000353040 0.001023660 + 12 -0.000162848 0.000807696 -0.000698266 + 13 0.000265738 -0.000211153 0.000330655 + 14 -0.000473058 0.000211481 -0.000505458 + 15 0.000177429 -0.000171643 0.000092171 + 16 0.000080198 0.000354872 0.000280716 + 17 0.000337103 -0.000050339 -0.000340843 + 18 0.000108676 0.000271108 0.000183683 + 19 0.000050036 -0.000427762 -0.000087758 + 20 -0.000317334 0.000009461 0.000410789 + 21 -0.000080185 0.000169153 -0.000138320 + + Nuclear force contribution to virial = 0.011560940 + Reading points 1 to 6 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 6 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67548945 -644.67562397 0.00000000 + GX1 / ANGSTROM 2.08101566 2.07856774 2.07844602 0.00059218 -0.00000000 + GY1 / ANGSTROM -0.16726757 -0.16770854 -0.16721674 -0.00028874 -0.00000000 + GZ1 / ANGSTROM 0.31579167 0.31415984 0.31314982 0.00017953 -0.00000000 + GX2 / ANGSTROM 0.76225541 0.76637232 0.76848812 -0.00022841 -0.00000000 + GY2 / ANGSTROM 2.09009911 2.09369881 2.09568766 -0.00008260 -0.00000000 + GZ2 / ANGSTROM -0.57880037 -0.57897479 -0.57712236 0.00003317 0.00000000 + GX3 / ANGSTROM 2.80248833 2.80281907 2.80412335 -0.00064554 0.01380731 + GY3 / ANGSTROM 0.97488459 0.97224707 0.97188062 -0.00014624 0.02656649 + GZ3 / ANGSTROM 0.02884227 0.02364386 0.02299790 0.00067469 0.03608936 + GX4 / ANGSTROM 2.13917725 2.14179763 2.14406202 0.00014864 0.04647083 + GY4 / ANGSTROM 2.10681605 2.10832615 2.10728098 0.00084608 0.05239900 + GZ4 / ANGSTROM -0.42673620 -0.42290170 -0.42546149 0.00040970 0.05911355 + GX5 / ANGSTROM -3.62006023 -3.62153876 -3.62310273 0.00084109 0.07712931 + GY5 / ANGSTROM 0.91726961 0.91449731 0.91359828 -0.00022362 0.08445240 + GZ5 / ANGSTROM -0.02478967 -0.02817506 -0.03066626 -0.00029781 0.10310656 + GX6 / ANGSTROM 0.69212864 0.69042426 0.69066913 -0.00138427 0.11299254 + GY6 / ANGSTROM -0.20641394 -0.20306432 -0.20088152 0.00032049 0.19458243 + GZ6 / ANGSTROM 0.16457088 0.16488241 0.16586022 0.00069582 0.21862388 + GX7 / ANGSTROM 0.04827326 0.04839546 0.04899829 -0.00082886 0.23276668 + GY7 / ANGSTROM 0.94224250 0.94780211 0.95136015 -0.00168288 0.25455358 + GZ7 / ANGSTROM -0.29160902 -0.28941669 -0.28519986 -0.00522047 0.29410861 + GX8 / ANGSTROM 0.63658557 0.63368574 0.63327448 -0.00011311 0.29789923 + GY8 / ANGSTROM -2.45803434 -2.45659072 -2.45654095 0.00057007 0.33699927 + GZ8 / ANGSTROM 0.92201162 0.91806136 0.91178220 -0.00037179 0.35153144 + GX9 / ANGSTROM -1.91612826 -1.92056480 -1.92616718 0.00042892 0.37330307 + GY9 / ANGSTROM 1.22542322 1.21157770 1.19902959 0.00002293 0.38678075 + GZ9 / ANGSTROM 1.66066583 1.65743597 1.65890583 0.00249992 0.42899634 + GX10 / ANGSTROM -1.30031256 -1.30147682 -1.30230974 0.00082780 0.46717578 + GY10 / ANGSTROM -1.52945991 -1.52707912 -1.52489379 -0.00048792 0.49637287 + GZ10 / ANGSTROM 0.32376330 0.33080440 0.33496161 0.00035595 0.56330618 + GX11 / ANGSTROM 0.03778219 0.03559422 0.03491638 0.00038848 0.62296842 + GY11 / ANGSTROM -1.48359561 -1.48051627 -1.47841997 -0.00066715 0.80807890 + GZ11 / ANGSTROM 0.50924383 0.50951404 0.50813253 0.00193444 0.92085628 + GX12 / ANGSTROM -2.23765646 -2.24039942 -2.24309712 -0.00030774 1.18056940 + GY12 / ANGSTROM 1.05915956 1.05564726 1.05175323 0.00152632 1.28110826 + GZ12 / ANGSTROM 0.50724798 0.50525313 0.50604366 -0.00131953 1.48947966 + GX13 / ANGSTROM -1.32162187 -1.32172790 -1.32136212 0.00050217 1.81225537 + GY13 / ANGSTROM 0.99367809 1.00521060 1.01178225 -0.00039902 2.32011731 + GZ13 / ANGSTROM -0.51159007 -0.51008186 -0.50624252 0.00062485 2.34558048 + GX14 / ANGSTROM -1.68000106 -1.67375707 -1.66991536 -0.00089395 2.38452565 + GY14 / ANGSTROM -2.37466337 -2.37319497 -2.37073830 0.00039964 2.61557266 + GZ14 / ANGSTROM 0.54840825 0.56851318 0.58266397 -0.00095518 3.25952048 + GX15 / ANGSTROM 2.57381642 2.57005523 2.56901306 0.00033529 3.41357411 + GY15 / ANGSTROM -1.05097652 -1.05275110 -1.05341110 -0.00032436 3.91400436 + GZ15 / ANGSTROM 0.66379595 0.66340818 0.66077014 0.00017418 4.10795590 + GX16 / ANGSTROM 0.22799227 0.23556100 0.23764702 0.00015155 4.36986463 + GY16 / ANGSTROM 2.95669323 2.95979452 2.96158139 0.00067061 4.69479410 + GZ16 / ANGSTROM -0.91124321 -0.91757224 -0.91557151 0.00053048 5.09431745 + GX17 / ANGSTROM 3.86756942 3.86823519 3.86876114 0.00063703 5.33712056 + GY17 / ANGSTROM 0.98387525 0.97560052 0.97465479 -0.00009513 5.74492262 + GZ17 / ANGSTROM 0.15609222 0.14207448 0.14404271 -0.00064410 5.93605835 + GX18 / ANGSTROM 2.68809910 2.69168085 2.69517751 0.00020537 5.97506293 + GY18 / ANGSTROM 2.99827254 3.00236759 2.99921260 0.00051232 6.80253855 + GZ18 / ANGSTROM -0.65775704 -0.64401093 -0.65172497 0.00034711 7.02294590 + GX19 / ANGSTROM -3.71988442 -3.71921093 -3.72054799 0.00009455 7.45195592 + GY19 / ANGSTROM -0.05624420 -0.05639445 -0.05415850 -0.00080835 7.61940872 + GZ19 / ANGSTROM -0.48885339 -0.49570252 -0.50317854 -0.00016584 7.81045429 + GX20 / ANGSTROM -4.33661138 -4.33432709 -4.33684013 -0.00059967 8.07666984 + GY20 / ANGSTROM 1.02075278 1.01300765 1.00826926 0.00001788 9.02708022 + GZ20 / ANGSTROM 0.77753898 0.77529421 0.77098964 0.00077628 9.06639488 + GX21 / ANGSTROM -3.80272728 -3.80800591 -3.80805415 -0.00015153 9.20425331 + GY21 / ANGSTROM 1.66616894 1.66620221 1.66885007 0.00031965 10.39254516 + GZ21 / ANGSTROM -0.78407381 -0.78368927 -0.78261270 -0.00026139 12.81349858 + Convergence: 0.00000000 (line search) 0.05546275 0.00408827 (total) + + Geometry written to block 7 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 7 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.927693756 -0.315993841 0.591767392 + 2 C 6.00 1.452232090 3.960275740 -1.090603209 + 3 C 6.00 5.299025162 1.836588200 0.043459731 + 4 C 6.00 4.051690021 3.982183939 -0.804005704 + 5 C 6.00 -6.846671899 1.726450541 -0.057950831 + 6 C 6.00 1.305175502 -0.379611050 0.313430398 + 7 C 6.00 0.092593357 1.797810127 -0.538949634 + 8 O 8.00 1.196715331 -4.642189617 1.723018652 + 9 O 8.00 -3.639928446 2.265837545 3.134877688 + 10 O 8.00 -2.461008753 -2.881631633 0.632985699 + 11 C 6.00 0.065982392 -2.793808852 0.960231318 + 12 C 6.00 -4.238839249 1.987525558 0.956283934 + 13 O 8.00 -2.497012521 1.911991348 -0.956659711 + 14 H 1.00 -3.155682701 -4.480046118 1.101075322 + 15 H 1.00 4.854731113 -1.990658479 1.248674607 + 16 H 1.00 0.449087784 5.596577745 -1.730179415 + 17 H 1.00 7.310899030 1.841830617 0.272201279 + 18 H 1.00 5.093147363 5.667690422 -1.231581715 + 19 H 1.00 -7.030816753 -0.102344727 -0.950869627 + 20 H 1.00 -8.195440118 1.905352764 1.456959262 + 21 H 1.00 -7.196179444 3.153669588 -1.478923674 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610517298 1- 6 2.638014523 1-15 2.023716136 2- 4 2.615301059 2- 7 2.613273174 + ( 1.381426258) ( 1.395977163) ( 1.070904457) ( 1.383957715) ( 1.382884604) + + 2-16 2.023076982 3- 4 2.622522392 3-17 2.024842374 4-18 2.026915574 5-12 2.810271064 + ( 1.070566231) ( 1.387779080) ( 1.071500436) ( 1.072597526) ( 1.487131398) + + 5-19 2.043454291 5-20 2.036205860 5-21 2.044082569 6- 7 2.634021670 6-11 2.789677763 + ( 1.081349438) ( 1.077513734) ( 1.081681909) ( 1.393864236) ( 1.476233893) + + 7-13 2.625562352 8-11 2.297153227 9-12 2.276493456 10-11 2.549605221 10-14 1.804607618 + ( 1.389387758) ( 1.215601133) ( 1.204668453) ( 1.349192975) ( 0.954957222) + + 12-13 2.588246347 + ( 1.369640978) + + Bond angles + + 1- 3- 4 119.51473351 1- 3-17 120.02336794 1- 6- 7 118.15496812 1- 6-11 115.97658762 + + 2- 4- 3 120.08615549 2- 4-18 119.64010530 2- 7- 6 120.85368190 2- 7-13 116.33292962 + + 3- 1- 6 121.32880033 3- 1-15 120.65705158 3- 4-18 120.27306491 4- 2- 7 120.06147713 + + 4- 2-16 121.38027666 4- 3-17 120.46188915 5-12- 9 126.93246624 5-12-13 110.79634600 + + 6- 1-15 118.01408985 6- 7-13 122.78461560 6-11- 8 123.68831615 6-11-10 116.12411099 + + 7- 2-16 118.55784385 7- 6-11 125.86839539 7-13-12 123.19185546 8-11-10 120.18343877 + + 9-12-13 122.26410231 11-10-14 112.25612929 12- 5-19 108.93325684 12- 5-20 109.75556214 + + 12- 5-21 110.16287100 19- 5-20 110.12298003 19- 5-21 107.80046170 20- 5-21 110.03460251 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.90008295 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.287E-02 0.410E-02 0.518E-02 0.572E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494577. AND WROTE 27514891. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.92 SEC + SORT2 READ 27514891. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.29 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67552166 2022.000745 -0.25100 0.59498 -1.01555 0 start + 2 0.000D+00 0.133D-03 -644.67564605 2022.021594 -0.25150 0.59695 -1.01251 1 diag + 3 0.173D-03 0.390D-04 -644.67566092 2022.012585 -0.25203 0.59820 -1.01222 2 diag + 4 0.725D-04 0.857D-05 -644.67566153 2022.017071 -0.25193 0.59798 -1.01186 3 diag + 5 0.174D-04 0.467D-05 -644.67566170 2022.016529 -0.25223 0.59825 -1.01200 4 diag + 6 0.798D-05 0.163D-05 -644.67566173 2022.016142 -0.25209 0.59824 -1.01190 5 diag + 7 0.329D-05 0.627D-06 -644.67566173 2022.015975 -0.25221 0.59830 -1.01194 6 diag + 8 0.142D-05 0.228D-06 -644.67566173 2022.016251 -0.25216 0.59829 -1.01192 7 orth + 9 0.543D-06 0.964D-07 -644.67566173 2022.016123 -0.25219 0.59830 -1.01193 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675661730415 + Nuclear energy 786.90008295 + One-electron energy -2442.58380642 + Two-electron energy 1011.00806174 + Virial quotient -0.99955376 + !RHF STATE 1.1 Dipole moment -0.25218583 0.59830188 -1.01192975 + Dipole moment /Debye -0.64095046 1.52063210 -2.57190041 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624600 -20.620267 -20.570524 -20.569110 -11.423651 -11.415049 -11.341626 -11.277582 -11.268730 -11.266150 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256807 -11.254266 -11.245268 -1.498610 -1.487891 -1.391796 -1.382915 -1.191409 -1.073151 -1.064448 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022172 -0.925787 -0.877457 -0.837248 -0.804574 -0.734388 -0.718742 -0.699705 -0.693776 -0.675026 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668274 -0.648237 -0.636023 -0.625702 -0.591301 -0.585472 -0.576828 -0.561980 -0.538444 -0.522542 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519462 -0.487274 -0.471655 -0.464162 -0.454549 -0.365660 -0.353550 0.074420 0.127742 + + HOMO 47.1 -0.353550 = -9.6206eV + LUMO 48.1 0.074420 = 2.0251eV + LUMO-HOMO 0.427970 = 11.6457eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.57 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF INT + CPU TIMES * 285.72 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 347.68 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 285.6 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67566173 + C 2.0784460195 -0.1672167389 0.3131498168 + C 0.7684881245 2.0956876629 -0.5771223625 + C 2.8041233458 0.9718806178 0.0229978991 + C 2.1440620169 2.1072809826 -0.4254614944 + C -3.6231027266 0.9135982790 -0.0306662593 + C 0.6906691294 -0.2008815160 0.1658602231 + C 0.0489982943 0.9513601451 -0.2851998633 + O 0.6332744786 -2.4565409452 0.9117822011 + O -1.9261671762 1.1990295880 1.6589058254 + O -1.3023097432 -1.5248937851 0.3349616054 + C 0.0349163780 -1.4784199708 0.5081325287 + C -2.2430971233 1.0517532277 0.5060436631 + O -1.3213621168 1.0117822453 -0.5062425157 + H -1.6699153641 -2.3707383009 0.5826639657 + H 2.5690130609 -1.0534110978 0.6607701435 + H 0.2376470200 2.9615813910 -0.9155715140 + H 3.8687611442 0.9746547851 0.1440427133 + H 2.6951775068 2.9992125989 -0.6517249745 + H -3.7205479866 -0.0541584971 -0.5031785353 + H -4.3368401283 1.0082692577 0.7709896359 + H -3.8080541538 1.6688500706 -0.7826127021 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000217718 0.000006240 -0.000204799 + 2 0.000324110 0.000243794 0.000159397 + 3 0.000026853 0.000246203 0.000343265 + 4 -0.000216516 -0.000152498 0.000109580 + 5 -0.000051549 -0.000318428 0.000389056 + 6 0.000062027 0.000305239 0.000538138 + 7 -0.000101564 -0.001062226 -0.002446963 + 8 -0.000227266 0.000270688 -0.000280155 + 9 -0.000157738 -0.000275087 -0.000978444 + 10 0.000781901 0.000220021 -0.000102742 + 11 -0.000508128 -0.000388874 0.000823248 + 12 0.000114978 0.000769795 0.000471952 + 13 -0.000074280 0.000245457 0.001023842 + 14 -0.000103987 -0.000234639 -0.000037436 + 15 0.000153798 -0.000197256 0.000035401 + 16 0.000012513 0.000167157 0.000348552 + 17 -0.000039300 -0.000017448 -0.000094705 + 18 0.000096107 0.000160355 0.000008015 + 19 0.000051779 0.000050746 0.000108335 + 20 0.000144327 -0.000045690 -0.000215562 + 21 -0.000070348 0.000006450 0.000002026 + + Nuclear force contribution to virial = -0.003733151 + Reading points 1 to 7 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 7 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67562397 -644.67566173 0.00000000 + GX1 / ANGSTROM 2.07856774 2.07844602 2.07899139 -0.00041143 -0.00000000 + GY1 / ANGSTROM -0.16770854 -0.16721674 -0.16675668 0.00001179 -0.00000000 + GZ1 / ANGSTROM 0.31415984 0.31314982 0.31204115 -0.00038701 -0.00000000 + GX2 / ANGSTROM 0.76637232 0.76848812 0.76992092 0.00061248 0.00000000 + GY2 / ANGSTROM 2.09369881 2.09568766 2.09790552 0.00046070 0.00000000 + GZ2 / ANGSTROM -0.57897479 -0.57712236 -0.57453618 0.00030122 0.00000000 + GX3 / ANGSTROM 2.80281907 2.80412335 2.80581673 0.00005074 0.01390378 + GY3 / ANGSTROM 0.97224707 0.97188062 0.97079489 0.00046526 0.02662232 + GZ3 / ANGSTROM 0.02364386 0.02299790 0.01913603 0.00064868 0.03618693 + GX4 / ANGSTROM 2.14179763 2.14406202 2.14603765 -0.00040916 0.04668066 + GY4 / ANGSTROM 2.10832615 2.10728098 2.10703272 -0.00028818 0.05250042 + GZ4 / ANGSTROM -0.42290170 -0.42546149 -0.42753194 0.00020708 0.05929348 + GX5 / ANGSTROM -3.62153876 -3.62310273 -3.62366551 -0.00009741 0.07736777 + GY5 / ANGSTROM 0.91449731 0.91359828 0.91238306 -0.00060174 0.08473029 + GZ5 / ANGSTROM -0.02817506 -0.03066626 -0.03514632 0.00073521 0.10405087 + GX6 / ANGSTROM 0.69042426 0.69066913 0.69100573 0.00011721 0.11350479 + GY6 / ANGSTROM -0.20306432 -0.20088152 -0.19857305 0.00057682 0.19494740 + GZ6 / ANGSTROM 0.16488241 0.16586022 0.16804714 0.00101693 0.22185313 + GX7 / ANGSTROM 0.04839546 0.04899829 0.04968543 -0.00019193 0.23380785 + GY7 / ANGSTROM 0.94780211 0.95136015 0.95521517 -0.00200732 0.25407411 + GZ7 / ANGSTROM -0.28941669 -0.28519986 -0.27926442 -0.00462409 0.29471158 + GX8 / ANGSTROM 0.63368574 0.63327448 0.63352265 -0.00042947 0.29844075 + GY8 / ANGSTROM -2.45659072 -2.45654095 -2.45621804 0.00051153 0.33791132 + GZ8 / ANGSTROM 0.91806136 0.91178220 0.90710435 -0.00052942 0.35364019 + GX9 / ANGSTROM -1.92056480 -1.92616718 -1.93375422 -0.00029808 0.37496225 + GY9 / ANGSTROM 1.21157770 1.19902959 1.18360165 -0.00051984 0.38980513 + GZ9 / ANGSTROM 1.65743597 1.65890583 1.66472564 -0.00184899 0.42976457 + GX10 / ANGSTROM -1.30147682 -1.30230974 -1.30385392 0.00147758 0.46845540 + GY10 / ANGSTROM -1.52707912 -1.52489379 -1.52097568 0.00041578 0.50384169 + GZ10 / ANGSTROM 0.33080440 0.33496161 0.34165904 -0.00019415 0.56472865 + GX11 / ANGSTROM 0.03559422 0.03491638 0.03456205 -0.00096022 0.62381229 + GY11 / ANGSTROM -1.48051627 -1.47841997 -1.47592274 -0.00073487 0.81029059 + GZ11 / ANGSTROM 0.50951404 0.50813253 0.50859982 0.00155571 0.92395127 + GX12 / ANGSTROM -2.24039942 -2.24309712 -2.24594763 0.00021728 1.18485164 + GY12 / ANGSTROM 1.05564726 1.05175323 1.04632853 0.00145470 1.28323600 + GZ12 / ANGSTROM 0.50525313 0.50604366 0.50905121 0.00089186 1.48895874 + GX13 / ANGSTROM -1.32172790 -1.32136212 -1.32063719 -0.00014037 1.81720172 + GY13 / ANGSTROM 1.00521060 1.01178225 1.01743464 0.00046385 2.32418230 + GZ13 / ANGSTROM -0.51008186 -0.50624252 -0.50055726 0.00193478 2.34594687 + GX14 / ANGSTROM -1.67375707 -1.66991536 -1.66999562 -0.00019651 2.38799330 + GY14 / ANGSTROM -2.37319497 -2.37073830 -2.36552005 -0.00044340 2.62064090 + GZ14 / ANGSTROM 0.56851318 0.58266397 0.59622261 -0.00007074 3.26274951 + GX15 / ANGSTROM 2.57005523 2.56901306 2.56856615 0.00029064 3.41888507 + GY15 / ANGSTROM -1.05275110 -1.05341110 -1.05347809 -0.00037276 3.92284146 + GZ15 / ANGSTROM 0.66340818 0.66077014 0.65896978 0.00006690 4.12232650 + GX16 / ANGSTROM 0.23556100 0.23764702 0.23883237 0.00002365 4.37955336 + GY16 / ANGSTROM 2.95979452 2.96158139 2.96322853 0.00031588 4.70877538 + GZ16 / ANGSTROM -0.91757224 -0.91557151 -0.91374554 0.00065867 5.09764706 + GX17 / ANGSTROM 3.86823519 3.86876114 3.87066648 -0.00007427 5.33999802 + GY17 / ANGSTROM 0.97560052 0.97465479 0.97171390 -0.00003297 5.75691382 + GZ17 / ANGSTROM 0.14207448 0.14404271 0.13747151 -0.00017897 5.93995848 + GX18 / ANGSTROM 2.69168085 2.69517751 2.69770282 0.00018162 5.98011759 + GY18 / ANGSTROM 3.00236759 2.99921260 2.99777991 0.00030303 6.80831871 + GZ18 / ANGSTROM -0.64401093 -0.65172497 -0.65615149 0.00001515 7.02801722 + GX19 / ANGSTROM -3.71921093 -3.72054799 -3.72023556 0.00009785 7.45710324 + GY19 / ANGSTROM -0.05639445 -0.05415850 -0.05201428 0.00009590 7.62430664 + GZ19 / ANGSTROM -0.49570252 -0.50317854 -0.51475659 0.00020472 7.81640944 + GX20 / ANGSTROM -4.33432709 -4.33684013 -4.34043952 0.00027274 8.08986462 + GY20 / ANGSTROM 1.01300765 1.00826926 1.00237180 -0.00008634 9.03059026 + GZ20 / ANGSTROM 0.77529421 0.77098964 0.76433974 -0.00040735 9.11054815 + GX21 / ANGSTROM -3.80800591 -3.80805415 -3.80460121 -0.00013294 9.22525132 + GY21 / ANGSTROM 1.66620221 1.66885007 1.67234831 0.00001219 10.41524438 + GZ21 / ANGSTROM -0.78368927 -0.78261270 -0.78315828 0.00000383 12.83208045 + Convergence: 0.00000000 (line search) 0.06594978 0.00369975 (total) + + Geometry written to block 8 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 8 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.928724363 -0.315124454 0.589672322 + 2 C 6.00 1.454939684 3.964466882 -1.085716039 + 3 C 6.00 5.302225188 1.834536470 0.036161861 + 4 C 6.00 4.055423422 3.981714781 -0.807918278 + 5 C 6.00 -6.847735408 1.724154111 -0.066416929 + 6 C 6.00 1.305811584 -0.375248688 0.317563078 + 7 C 6.00 0.093891846 1.805095061 -0.527733274 + 8 O 8.00 1.197184308 -4.641579406 1.714178796 + 9 O 8.00 -3.654265879 2.236682973 3.145875539 + 10 O 8.00 -2.463926824 -2.874227482 0.645642013 + 11 C 6.00 0.065312808 -2.789089770 0.961114378 + 12 C 6.00 -4.244225930 1.977274369 0.961967364 + 13 O 8.00 -2.495642599 1.922672817 -0.945916127 + 14 H 1.00 -3.155834357 -4.470185053 1.126697446 + 15 H 1.00 4.853886574 -1.990785080 1.245272412 + 16 H 1.00 0.451327768 5.599690379 -1.726728828 + 17 H 1.00 7.314499598 1.836273141 0.259783506 + 18 H 1.00 5.097919523 5.664983027 -1.239946614 + 19 H 1.00 -7.030226344 -0.098292740 -0.972748978 + 20 H 1.00 -8.202241973 1.894208181 1.444392786 + 21 H 1.00 -7.189654333 3.160280296 -1.479954676 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610348719 1- 6 2.637675076 1-15 2.023258542 2- 4 2.615336453 2- 7 2.612792116 + ( 1.381337050) ( 1.395797535) ( 1.070662308) ( 1.383976445) ( 1.382630040) + + 2-16 2.022891534 3- 4 2.622472236 3-17 2.024662430 4-18 2.026533639 5-12 2.810677093 + ( 1.070468096) ( 1.387752538) ( 1.071405214) ( 1.072395415) ( 1.487346259) + + 5-19 2.043539393 5-20 2.036210307 5-21 2.043882563 6- 7 2.633851597 6-11 2.789197781 + ( 1.081394473) ( 1.077516087) ( 1.081576070) ( 1.393774237) ( 1.475979897) + + 7-13 2.625717058 8-11 2.297815693 9-12 2.277015723 10-11 2.550259665 10-14 1.804780023 + ( 1.389469624) ( 1.215951695) ( 1.204944825) ( 1.349539292) ( 0.955048456) + + 12-13 2.588540982 + ( 1.369796892) + + Bond angles + + 1- 3- 4 119.49529526 1- 3-17 120.01601713 1- 6- 7 118.15093231 1- 6-11 115.98820564 + + 2- 4- 3 120.10049964 2- 4-18 119.62593050 2- 7- 6 120.86422819 2- 7-13 116.27744212 + + 3- 1- 6 121.34076035 3- 1-15 120.67333138 3- 4-18 120.27292434 4- 2- 7 120.04799308 + + 4- 2-16 121.44214490 4- 3-17 120.48868632 5-12- 9 126.95445031 5-12-13 110.74100569 + + 6- 1-15 117.98587860 6- 7-13 122.81811981 6-11- 8 123.65846113 6-11-10 116.19546604 + + 7- 2-16 118.50978538 7- 6-11 125.86075864 7-13-12 123.35051765 8-11-10 120.14252763 + + 9-12-13 122.29609053 11-10-14 112.13339033 12- 5-19 108.98414784 12- 5-20 109.70524988 + + 12- 5-21 110.16497717 19- 5-20 110.12977498 19- 5-21 107.75559775 20- 5-21 110.07070896 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.90266346 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.410E-02 0.518E-02 0.572E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494109. AND WROTE 27510169. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.59 SEC + SORT2 READ 27510169. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.31 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67550470 2022.023038 -0.24609 0.60411 -1.01429 0 start + 2 0.000D+00 0.149D-03 -644.67566153 2022.018998 -0.24621 0.60521 -1.01092 1 diag + 3 0.196D-03 0.436D-04 -644.67568018 2022.019919 -0.24707 0.60610 -1.01119 2 diag + 4 0.812D-04 0.821D-05 -644.67568085 2022.021515 -0.24640 0.60610 -1.01041 3 diag + 5 0.179D-04 0.474D-05 -644.67568101 2022.019851 -0.24709 0.60629 -1.01077 4 diag + 6 0.778D-05 0.174D-05 -644.67568105 2022.020654 -0.24689 0.60629 -1.01067 5 diag + 7 0.382D-05 0.614D-06 -644.67568105 2022.020442 -0.24698 0.60635 -1.01070 6 diag + 8 0.136D-05 0.207D-06 -644.67568105 2022.020442 -0.24697 0.60634 -1.01068 7 orth + 9 0.585D-06 0.932D-07 -644.67568105 2022.020445 -0.24697 0.60635 -1.01070 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675681051003 + Nuclear energy 786.90266346 + One-electron energy -2442.58856699 + Two-electron energy 1011.01022248 + Virial quotient -0.99955620 + !RHF STATE 1.1 Dipole moment -0.24697449 0.60635388 -1.01069844 + Dipole moment /Debye -0.62770542 1.54109691 -2.56877094 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624666 -20.620327 -20.570509 -20.569003 -11.423670 -11.415121 -11.341734 -11.277596 -11.268801 -11.266170 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256797 -11.254293 -11.245253 -1.498478 -1.487613 -1.391636 -1.382744 -1.191566 -1.073232 -1.064571 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022191 -0.925830 -0.877471 -0.837318 -0.804559 -0.734347 -0.718863 -0.699599 -0.693717 -0.675022 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668266 -0.648134 -0.636055 -0.625792 -0.591340 -0.585496 -0.576763 -0.561966 -0.538701 -0.522430 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519482 -0.487416 -0.471670 -0.464132 -0.454439 -0.365727 -0.353556 0.074312 0.127708 + + HOMO 47.1 -0.353556 = -9.6208eV + LUMO 48.1 0.074312 = 2.0221eV + LUMO-HOMO 0.427868 = 11.6429eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.54 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF INT + CPU TIMES * 327.79 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 392.53 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 327.7 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67568105 + C 2.0789913931 -0.1667566792 0.3120411535 + C 0.7699209210 2.0979055197 -0.5745361832 + C 2.8058167267 0.9707948888 0.0191360327 + C 2.1460376479 2.1070327151 -0.4275319394 + C -3.6236655113 0.9123830605 -0.0351463250 + C 0.6910057295 -0.1985730532 0.1680471432 + C 0.0496854251 0.9552151664 -0.2792644208 + O 0.6335226506 -2.4562180353 0.9071043508 + O -1.9337542190 1.1836016528 1.6647256378 + O -1.3038539201 -1.5209756767 0.3416590383 + C 0.0345620492 -1.4759227404 0.5085998243 + C -2.2459476322 1.0463285322 0.5090512050 + O -1.3206371851 1.0174346354 -0.5005572562 + H -1.6699956169 -2.3655200500 0.5962226098 + H 2.5685661500 -1.0534780924 0.6589697796 + H 0.2388323687 2.9632285262 -0.9137455421 + H 3.8706664824 0.9717138958 0.1374715108 + H 2.6977028247 2.9977799074 -0.6561514883 + H -3.7202355556 -0.0520142780 -0.5147565890 + H -4.3404395150 1.0023717983 0.7643397431 + H -3.8046012137 1.6723483067 -0.7831582849 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000245220 0.000058220 -0.000159310 + 2 0.000222469 0.000223126 0.000121262 + 3 0.000159524 0.000177108 0.000153061 + 4 -0.000173525 -0.000220384 0.000112261 + 5 -0.000118992 -0.000273906 0.000171533 + 6 0.000317918 0.000210016 0.000481489 + 7 0.000239749 -0.000783210 -0.001959153 + 8 0.000053844 -0.000133928 -0.000133416 + 9 -0.000012687 -0.000248865 -0.000340392 + 10 0.000306933 0.000310101 -0.000208416 + 11 -0.000591821 0.000113526 0.000415418 + 12 -0.000112965 0.000557712 0.000176765 + 13 -0.000079279 0.000389183 0.000821159 + 14 0.000046393 -0.000288330 0.000180089 + 15 0.000008785 -0.000038667 0.000061885 + 16 -0.000056605 0.000011350 0.000258828 + 17 -0.000106450 -0.000054309 -0.000059977 + 18 -0.000004655 0.000042407 0.000069510 + 19 -0.000033476 0.000083043 0.000011551 + 20 0.000239197 -0.000033570 -0.000144976 + 21 -0.000059138 -0.000100621 -0.000029171 + + Nuclear force contribution to virial = -0.002471002 + Reading points 1 to 8 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 8 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67566173 -644.67568105 0.00000000 + GX1 / ANGSTROM 2.07844602 2.07899139 2.08000205 -0.00046340 -0.00000000 + GY1 / ANGSTROM -0.16721674 -0.16675668 -0.16607242 0.00011002 0.00000000 + GZ1 / ANGSTROM 0.31314982 0.31204115 0.31378348 -0.00030105 0.00000000 + GX2 / ANGSTROM 0.76848812 0.76992092 0.76826829 0.00042041 0.00000000 + GY2 / ANGSTROM 2.09568766 2.09790552 2.09673835 0.00042165 0.00000000 + GZ2 / ANGSTROM -0.57712236 -0.57453618 -0.57337638 0.00022915 0.00000000 + GX3 / ANGSTROM 2.80412335 2.80581673 2.80554809 0.00030146 0.01405110 + GY3 / ANGSTROM 0.97188062 0.97079489 0.97164289 0.00033468 0.02666914 + GZ3 / ANGSTROM 0.02299790 0.01913603 0.01861676 0.00028924 0.03622892 + GX4 / ANGSTROM 2.14406202 2.14603765 2.14480737 -0.00032791 0.04677557 + GY4 / ANGSTROM 2.10728098 2.10703272 2.10655914 -0.00041646 0.05252910 + GZ4 / ANGSTROM -0.42546149 -0.42753194 -0.42993503 0.00021214 0.05940703 + GX5 / ANGSTROM -3.62310273 -3.62366551 -3.62476885 -0.00022486 0.07723284 + GY5 / ANGSTROM 0.91359828 0.91238306 0.91721020 -0.00051761 0.08478711 + GZ5 / ANGSTROM -0.03066626 -0.03514632 -0.03694730 0.00032415 0.10419626 + GX6 / ANGSTROM 0.69066913 0.69100573 0.69201252 0.00060078 0.11378864 + GY6 / ANGSTROM -0.20088152 -0.19857305 -0.19928216 0.00039687 0.19498910 + GZ6 / ANGSTROM 0.16586022 0.16804714 0.17064345 0.00090988 0.22174882 + GX7 / ANGSTROM 0.04899829 0.04968543 0.04935970 0.00045306 0.23360743 + GY7 / ANGSTROM 0.95136015 0.95521517 0.95469214 -0.00148005 0.25353280 + GZ7 / ANGSTROM -0.28519986 -0.27926442 -0.27381724 -0.00370226 0.29497220 + GX8 / ANGSTROM 0.63327448 0.63352265 0.63782987 0.00010175 0.29875542 + GY8 / ANGSTROM -2.45654095 -2.45621804 -2.45864030 -0.00025309 0.33815391 + GZ8 / ANGSTROM 0.91178220 0.90710435 0.90411753 -0.00025212 0.35354635 + GX9 / ANGSTROM -1.92616718 -1.93375422 -1.93782446 -0.00002397 0.37505822 + GY9 / ANGSTROM 1.19902959 1.18360165 1.17744889 -0.00047029 0.38996187 + GZ9 / ANGSTROM 1.65890583 1.66472564 1.66801481 -0.00064325 0.42959417 + GX10 / ANGSTROM -1.30230974 -1.30385392 -1.30136915 0.00058002 0.46847816 + GY10 / ANGSTROM -1.52489379 -1.52097568 -1.52484513 0.00058601 0.50388191 + GZ10 / ANGSTROM 0.33496161 0.34165904 0.34207783 -0.00039385 0.56464101 + GX11 / ANGSTROM 0.03491638 0.03456205 0.03753140 -0.00111838 0.62393173 + GY11 / ANGSTROM -1.47841997 -1.47592274 -1.47808280 0.00021453 0.81102635 + GZ11 / ANGSTROM 0.50813253 0.50859982 0.50789822 0.00078503 0.92397559 + GX12 / ANGSTROM -2.24309712 -2.24594763 -2.24789272 -0.00021347 1.18450952 + GY12 / ANGSTROM 1.05175323 1.04632853 1.04400813 0.00105392 1.28442793 + GZ12 / ANGSTROM 0.50604366 0.50905121 0.51134494 0.00033404 1.48720642 + GX13 / ANGSTROM -1.32136212 -1.32063719 -1.32094931 -0.00014982 1.81825535 + GY13 / ANGSTROM 1.01178225 1.01743464 1.01505675 0.00073545 2.32435174 + GZ13 / ANGSTROM -0.50624252 -0.50055726 -0.49641845 0.00155177 2.34512199 + GX14 / ANGSTROM -1.66991536 -1.66999562 -1.66540744 0.00008767 2.38951721 + GY14 / ANGSTROM -2.37073830 -2.36552005 -2.36944279 -0.00054487 2.62343781 + GZ14 / ANGSTROM 0.58266397 0.59622261 0.59870289 0.00034032 3.26306213 + GX15 / ANGSTROM 2.56901306 2.56856615 2.57028064 0.00001660 3.41692182 + GY15 / ANGSTROM -1.05341110 -1.05347809 -1.05193156 -0.00007307 3.92413228 + GZ15 / ANGSTROM 0.66077014 0.65896978 0.66105991 0.00011695 4.12119975 + GX16 / ANGSTROM 0.23764702 0.23883237 0.23615702 -0.00010697 4.38211995 + GY16 / ANGSTROM 2.96158139 2.96322853 2.96032967 0.00002145 4.71041801 + GZ16 / ANGSTROM -0.91557151 -0.91374554 -0.91514468 0.00048911 5.09929619 + GX17 / ANGSTROM 3.86876114 3.87066648 3.87032539 -0.00020116 5.33888063 + GY17 / ANGSTROM 0.97465479 0.97171390 0.97400738 -0.00010263 5.76120949 + GZ17 / ANGSTROM 0.14404271 0.13747151 0.13729466 -0.00011334 5.94174368 + GX18 / ANGSTROM 2.69517751 2.69770282 2.69575471 -0.00000880 5.97858894 + GY18 / ANGSTROM 2.99921260 2.99777991 2.99637927 0.00008014 6.80741073 + GZ18 / ANGSTROM -0.65172497 -0.65615149 -0.66300963 0.00013136 7.02802757 + GX19 / ANGSTROM -3.72054799 -3.72023556 -3.72354444 -0.00006326 7.45967999 + GY19 / ANGSTROM -0.05415850 -0.05201428 -0.04501367 0.00015693 7.62634151 + GZ19 / ANGSTROM -0.50317854 -0.51475659 -0.52030596 0.00002183 7.81737960 + GX20 / ANGSTROM -4.33684013 -4.34043952 -4.34385525 0.00045202 8.09359650 + GY20 / ANGSTROM 1.00826926 1.00237180 1.00725047 -0.00006344 9.02169353 + GZ20 / ANGSTROM 0.77098964 0.76433974 0.76055609 -0.00027396 9.09448774 + GX21 / ANGSTROM -3.80805415 -3.80460121 -3.80008542 -0.00011176 9.22196139 + GY21 / ANGSTROM 1.66885007 1.67234831 1.68066757 -0.00019015 10.41743941 + GZ21 / ANGSTROM -0.78261270 -0.78315828 -0.78263589 -0.00005513 12.84019687 + Convergence: 0.00000000 (line search) 0.04683394 0.00280578 (total) + + Geometry written to block 9 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 9 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.930634230 -0.313831399 0.592964841 + 2 C 6.00 1.451816659 3.962261243 -1.083524327 + 3 C 6.00 5.301717537 1.836138952 0.035180575 + 4 C 6.00 4.053098543 3.980819855 -0.812459453 + 5 C 6.00 -6.849820416 1.733276074 -0.069820287 + 6 C 6.00 1.307714145 -0.376588705 0.322469388 + 7 C 6.00 0.093276306 1.804106679 -0.517439597 + 8 O 8.00 1.205323779 -4.646156820 1.708534524 + 9 O 8.00 -3.661957514 2.225055927 3.152091167 + 10 O 8.00 -2.459231298 -2.881539686 0.646433409 + 11 C 6.00 0.070924059 -2.793171697 0.959788541 + 12 C 6.00 -4.247901605 1.972889452 0.966301897 + 13 O 8.00 -2.496232438 1.918179258 -0.938094914 + 14 H 1.00 -3.147163964 -4.477597950 1.131384496 + 15 H 1.00 4.857126485 -1.987862548 1.249222179 + 16 H 1.00 0.446272096 5.594212329 -1.729372825 + 17 H 1.00 7.313855020 1.840607193 0.259449308 + 18 H 1.00 5.094238115 5.662336203 -1.252906625 + 19 H 1.00 -7.036479228 -0.085063516 -0.983235776 + 20 H 1.00 -8.208696768 1.903427539 1.437242722 + 21 H 1.00 -7.181120727 3.176001434 -1.478967485 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610242370 1- 6 2.637577684 1-15 2.022731293 2- 4 2.615432666 2- 7 2.612224135 + ( 1.381280772) ( 1.395745997) ( 1.070383300) ( 1.384027359) ( 1.382329477) + + 2-16 2.022746771 3- 4 2.622441455 3-17 2.024602105 4-18 2.026194104 5-12 2.810862012 + ( 1.070391491) ( 1.387736250) ( 1.071373291) ( 1.072215741) ( 1.487444114) + + 5-19 2.043410930 5-20 2.036353450 5-21 2.043749541 6- 7 2.633579072 6-11 2.788493998 + ( 1.081326493) ( 1.077591835) ( 1.081505678) ( 1.393630023) ( 1.475607471) + + 7-13 2.625932022 8-11 2.298050725 9-12 2.276970168 10-11 2.551016753 10-14 1.804392112 + ( 1.389583379) ( 1.216076069) ( 1.204920718) ( 1.349939925) ( 0.954843182) + + 12-13 2.588062072 + ( 1.369543464) + + Bond angles + + 1- 3- 4 119.51056358 1- 3-17 120.01214463 1- 6- 7 118.13680076 1- 6-11 115.99224529 + + 2- 4- 3 120.08263787 2- 4-18 119.63148367 2- 7- 6 120.88998482 2- 7-13 116.24767052 + + 3- 1- 6 121.33456385 3- 1-15 120.69110453 3- 4-18 120.28531949 4- 2- 7 120.04363345 + + 4- 2-16 121.45276686 4- 3-17 120.47726901 5-12- 9 126.97736288 5-12-13 110.69987882 + + 6- 1-15 117.97432948 6- 7-13 122.80621013 6-11- 8 123.66313676 6-11-10 116.22211001 + + 7- 2-16 118.50358966 7- 6-11 125.87075138 7-13-12 123.40000484 8-11-10 120.11182753 + + 9-12-13 122.31287922 11-10-14 112.07154605 12- 5-19 108.97677851 12- 5-20 109.74159352 + + 12- 5-21 110.12281186 19- 5-20 110.13397452 19- 5-21 107.76739104 20- 5-21 110.06707623 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 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0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.78953827 + + + Eigenvalues of metric + + 1 0.497E-03 0.165E-02 0.286E-02 0.410E-02 0.517E-02 0.573E-02 0.692E-02 0.854E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43493131. AND WROTE 27495700. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.54 SEC + SORT2 READ 27495700. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.34 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67564507 2021.791366 -0.24510 0.61615 -1.01312 0 start + 2 0.000D+00 0.784D-04 -644.67568926 2021.793311 -0.24424 0.61456 -1.01163 1 diag + 3 0.132D-03 0.225D-04 -644.67569441 2021.792525 -0.24427 0.61482 -1.01189 2 diag + 4 0.435D-04 0.438D-05 -644.67569464 2021.793138 -0.24403 0.61455 -1.01139 3 diag + 5 0.103D-04 0.231D-05 -644.67569468 2021.792915 -0.24420 0.61468 -1.01162 4 diag + 6 0.397D-05 0.918D-06 -644.67569469 2021.792905 -0.24418 0.61472 -1.01154 5 diag + 7 0.228D-05 0.378D-06 -644.67569470 2021.792924 -0.24418 0.61469 -1.01156 6 diag + 8 0.855D-06 0.149D-06 -644.67569470 2021.792925 -0.24419 0.61471 -1.01155 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675694696842 + Nuclear energy 786.78953827 + One-electron energy -2442.36169524 + Two-electron energy 1010.89646227 + Virial quotient -0.99955270 + !RHF STATE 1.1 Dipole moment -0.24419063 0.61470513 -1.01154787 + Dipole moment /Debye -0.62063003 1.56232227 -2.57092984 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624492 -20.620357 -20.570490 -20.568981 -11.423625 -11.415101 -11.341745 -11.277588 -11.268860 -11.266185 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256821 -11.254326 -11.245262 -1.498336 -1.487598 -1.391645 -1.382588 -1.191702 -1.073337 -1.064688 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022225 -0.925851 -0.877522 -0.837322 -0.804542 -0.734343 -0.718785 -0.699550 -0.693772 -0.675021 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668300 -0.647933 -0.636159 -0.625898 -0.591401 -0.585482 -0.576770 -0.561969 -0.538910 -0.522476 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519470 -0.487343 -0.471649 -0.464117 -0.454428 -0.365775 -0.353646 0.074222 0.127704 + + HOMO 47.1 -0.353646 = -9.6232eV + LUMO 48.1 0.074222 = 2.0197eV + LUMO-HOMO 0.427868 = 11.6429eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.48 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF INT + CPU TIMES * 369.09 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 436.49 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 369.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67569470 + C 2.0800020512 -0.1660724237 0.3137834797 + C 0.7682682875 2.0967383458 -0.5733763792 + C 2.8055480890 0.9716428858 0.0186167584 + C 2.1448073750 2.1065591403 -0.4299350256 + C -3.6247688498 0.9172101951 -0.0369473046 + C 0.6920125214 -0.1992821601 0.1706434509 + C 0.0493596955 0.9546921374 -0.2738172418 + O 0.6378298732 -2.4586402985 0.9041175306 + O -1.9378244565 1.1774488852 1.6680148065 + O -1.3013691547 -1.5248451286 0.3420778274 + C 0.0375313956 -1.4780828031 0.5078982212 + C -2.2478927154 1.0440081340 0.5113449408 + O -1.3209493146 1.0150567460 -0.4964184484 + H -1.6654074425 -2.3694427864 0.5987028901 + H 2.5702806371 -1.0519315552 0.6610599060 + H 0.2361570223 2.9603296671 -0.9151446846 + H 3.8703253867 0.9740073772 0.1372946606 + H 2.6957547075 2.9963792684 -0.6630096309 + H -3.7235444392 -0.0450136739 -0.5203059636 + H -4.3438552450 1.0072504729 0.7605560925 + H -3.8000854240 1.6806675744 -0.7826358861 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000121159 -0.000050101 -0.000082808 + 2 0.000020366 0.000050087 0.000127074 + 3 0.000050048 0.000063739 0.000010159 + 4 -0.000011842 -0.000099545 -0.000016037 + 5 -0.000155020 -0.000192604 0.000031252 + 6 0.000212053 0.000052272 0.000366027 + 7 0.000534565 -0.000327452 -0.001190860 + 8 0.000089757 -0.000286363 -0.000027122 + 9 -0.000023152 -0.000203606 -0.000401877 + 10 -0.000164226 0.000049439 -0.000256673 + 11 -0.000180928 0.000378001 0.000032325 + 12 -0.000014247 0.000398762 0.000181117 + 13 -0.000209577 0.000262164 0.000738444 + 14 0.000213382 -0.000074523 0.000230297 + 15 -0.000134509 0.000132364 0.000042099 + 16 -0.000038347 -0.000079416 0.000183010 + 17 -0.000151237 -0.000005946 0.000054556 + 18 -0.000076123 -0.000077436 0.000034847 + 19 0.000017537 0.000135142 0.000053794 + 20 0.000160751 -0.000014763 -0.000130637 + 21 -0.000018093 -0.000110216 0.000021014 + + Nuclear force contribution to virial = -0.004786522 + Reading points 1 to 9 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 9 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67568105 -644.67569470 0.00000000 + GX1 / ANGSTROM 2.07899139 2.08000205 2.08139315 -0.00022896 -0.00000000 + GY1 / ANGSTROM -0.16675668 -0.16607242 -0.16575546 -0.00009468 -0.00000000 + GZ1 / ANGSTROM 0.31204115 0.31378348 0.31460947 -0.00015648 -0.00000000 + GX2 / ANGSTROM 0.76992092 0.76826829 0.76670316 0.00003849 -0.00000000 + GY2 / ANGSTROM 2.09790552 2.09673835 2.09568746 0.00009465 -0.00000000 + GZ2 / ANGSTROM -0.57453618 -0.57337638 -0.57220044 0.00024013 0.00000000 + GX3 / ANGSTROM 2.80581673 2.80554809 2.80574307 0.00009458 0.01405682 + GY3 / ANGSTROM 0.97079489 0.97164289 0.97225134 0.00012045 0.02668620 + GZ3 / ANGSTROM 0.01913603 0.01861676 0.01749834 0.00001920 0.03626738 + GX4 / ANGSTROM 2.14603765 2.14480737 2.14360853 -0.00002238 0.04679525 + GY4 / ANGSTROM 2.10703272 2.10655914 2.10654055 -0.00018811 0.05247640 + GZ4 / ANGSTROM -0.42753194 -0.42993503 -0.43088326 -0.00003031 0.05945303 + GX5 / ANGSTROM -3.62366551 -3.62476885 -3.62555674 -0.00029294 0.07731129 + GY5 / ANGSTROM 0.91238306 0.91721020 0.92065583 -0.00036397 0.08482615 + GZ5 / ANGSTROM -0.03514632 -0.03694730 -0.03839536 0.00005906 0.10434563 + GX6 / ANGSTROM 0.69100573 0.69201252 0.69301193 0.00040072 0.11387308 + GY6 / ANGSTROM -0.19857305 -0.19928216 -0.20004816 0.00009878 0.19506339 + GZ6 / ANGSTROM 0.16804714 0.17064345 0.17301522 0.00069169 0.22173357 + GX7 / ANGSTROM 0.04968543 0.04935970 0.04884086 0.00101018 0.23347136 + GY7 / ANGSTROM 0.95521517 0.95469214 0.95374590 -0.00061879 0.25316810 + GZ7 / ANGSTROM -0.27926442 -0.27381724 -0.26965644 -0.00225040 0.29515323 + GX8 / ANGSTROM 0.63352265 0.63782987 0.64073266 0.00016962 0.29900943 + GY8 / ANGSTROM -2.45621804 -2.45864030 -2.46009448 -0.00054115 0.33836132 + GZ8 / ANGSTROM 0.90710435 0.90411753 0.90431309 -0.00005125 0.35381923 + GX9 / ANGSTROM -1.93375422 -1.93782446 -1.94060428 -0.00004375 0.37531667 + GY9 / ANGSTROM 1.18360165 1.17744889 1.17311977 -0.00038476 0.38996605 + GZ9 / ANGSTROM 1.66472564 1.66801481 1.67024488 -0.00075944 0.42967792 + GX10 / ANGSTROM -1.30385392 -1.30136915 -1.29945159 -0.00031034 0.46862405 + GY10 / ANGSTROM -1.52097568 -1.52484513 -1.52663437 0.00009343 0.50399460 + GZ10 / ANGSTROM 0.34165904 0.34207783 0.34361031 -0.00048504 0.56462333 + GX11 / ANGSTROM 0.03456205 0.03753140 0.03977150 -0.00034190 0.62405996 + GY11 / ANGSTROM -1.47592274 -1.47808280 -1.47970067 0.00071432 0.81177168 + GZ11 / ANGSTROM 0.50859982 0.50789822 0.50898967 0.00006109 0.92448681 + GX12 / ANGSTROM -2.24594763 -2.24789272 -2.24915548 -0.00002692 1.18497971 + GY12 / ANGSTROM 1.04632853 1.04400813 1.04183472 0.00075355 1.28547301 + GZ12 / ANGSTROM 0.50905121 0.51134494 0.51266406 0.00034226 1.48676552 + GX13 / ANGSTROM -1.32063719 -1.32094931 -1.32115452 -0.00039604 1.81949939 + GY13 / ANGSTROM 1.01743464 1.01505675 1.01175489 0.00049542 2.32434256 + GZ13 / ANGSTROM -0.50055726 -0.49641845 -0.49414938 0.00139546 2.34504566 + GX14 / ANGSTROM -1.66999562 -1.66540744 -1.66394559 0.00040323 2.39159548 + GY14 / ANGSTROM -2.36552005 -2.36944279 -2.37153086 -0.00014083 2.62619759 + GZ14 / ANGSTROM 0.59622261 0.59870289 0.59797375 0.00043520 3.26390489 + GX15 / ANGSTROM 2.56856615 2.57028064 2.57302677 -0.00025419 3.41746415 + GY15 / ANGSTROM -1.05347809 -1.05193156 -1.05110944 0.00025013 3.92549612 + GZ15 / ANGSTROM 0.65896978 0.66105991 0.66139286 0.00007956 4.12260265 + GX16 / ANGSTROM 0.23883237 0.23615702 0.23407113 -0.00007246 4.38392594 + GY16 / ANGSTROM 2.96322853 2.96032967 2.95815310 -0.00015007 4.71003674 + GZ16 / ANGSTROM -0.91374554 -0.91514468 -0.91626654 0.00034584 5.10219626 + GX17 / ANGSTROM 3.87066648 3.87032539 3.87083719 -0.00028580 5.34025605 + GY17 / ANGSTROM 0.97171390 0.97400738 0.97561059 -0.00001124 5.76485362 + GZ17 / ANGSTROM 0.13747151 0.13729466 0.13473917 0.00010310 5.94383851 + GX18 / ANGSTROM 2.69770282 2.69575471 2.69380367 -0.00014385 5.97937366 + GY18 / ANGSTROM 2.99777991 2.99637927 2.99638356 -0.00014633 6.80757183 + GZ18 / ANGSTROM -0.65615149 -0.66300963 -0.66576938 0.00006585 7.02910182 + GX19 / ANGSTROM -3.72023556 -3.72354444 -3.72657491 0.00003314 7.46194582 + GY19 / ANGSTROM -0.05201428 -0.04501367 -0.04013948 0.00025538 7.62862820 + GZ19 / ANGSTROM -0.51475659 -0.52030596 -0.52454294 0.00010166 7.81860057 + GX20 / ANGSTROM -4.34043952 -4.34385525 -4.34653579 0.00030378 8.09727442 + GY20 / ANGSTROM 1.00237180 1.00725047 1.01108895 -0.00002790 9.01875187 + GZ20 / ANGSTROM 0.76433974 0.76055609 0.75775898 -0.00024687 9.09640983 + GX21 / ANGSTROM -3.80460121 -3.80008542 -3.79638471 -0.00003419 9.22513771 + GY21 / ANGSTROM 1.67234831 1.68066757 1.68686627 -0.00020828 10.42108903 + GZ21 / ANGSTROM -0.78315828 -0.78263589 -0.78242606 0.00003971 12.85068151 + Convergence: 0.00000000 (line search) 0.03356290 0.00195714 (total) + + Geometry written to block 10 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 10 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.933263032 -0.313232431 0.594525729 + 2 C 6.00 1.448858988 3.960275350 -1.081302121 + 3 C 6.00 5.302085996 1.837288772 0.033067063 + 4 C 6.00 4.050833059 3.980784728 -0.814251348 + 5 C 6.00 -6.851309315 1.739787379 -0.072556724 + 6 C 6.00 1.309602760 -0.378036242 0.326951378 + 7 C 6.00 0.092295841 1.802318546 -0.509576812 + 8 O 8.00 1.210809255 -4.648904816 1.708904069 + 9 O 8.00 -3.667210627 2.216875087 3.156305402 + 10 O 8.00 -2.455607633 -2.884920865 0.649329373 + 11 C 6.00 0.075157244 -2.796229021 0.961851087 + 12 C 6.00 -4.250287881 1.968782293 0.968794667 + 13 O 8.00 -2.496620213 1.911939653 -0.933806989 + 14 H 1.00 -3.144401463 -4.481543832 1.130006627 + 15 H 1.00 4.862315918 -1.986308974 1.249851375 + 16 H 1.00 0.442330334 5.590099210 -1.731492822 + 17 H 1.00 7.314822184 1.843636817 0.254620134 + 18 H 1.00 5.090551184 5.662344307 -1.258121799 + 19 H 1.00 -7.042205980 -0.075852633 -0.991242495 + 20 H 1.00 -8.213762270 1.910681213 1.431956942 + 21 H 1.00 -7.174127397 3.187715275 -1.478570979 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610297605 1- 6 2.638065350 1-15 2.022813903 2- 4 2.615722810 2- 7 2.612261658 + ( 1.381310001) ( 1.396004059) ( 1.070427015) ( 1.384180896) ( 1.382349333) + + 2-16 2.022912181 3- 4 2.622624127 3-17 2.024903213 4-18 2.026247116 5-12 2.811078777 + ( 1.070479022) ( 1.387832916) ( 1.071532631) ( 1.072243794) ( 1.487558821) + + 5-19 2.043764599 5-20 2.036920256 5-21 2.043913597 6- 7 2.633545623 6-11 2.788298709 + ( 1.081513647) ( 1.077891776) ( 1.081592493) ( 1.393612322) ( 1.475504129) + + 7-13 2.625733110 8-11 2.297868851 9-12 2.277439864 10-11 2.551530311 10-14 1.804076624 + ( 1.389478119) ( 1.215979825) ( 1.205169271) ( 1.350211689) ( 0.954676232) + + 12-13 2.588141116 + ( 1.369585292) + + Bond angles + + 1- 3- 4 119.51515891 1- 3-17 120.01925570 1- 6- 7 118.13739520 1- 6-11 116.00916952 + + 2- 4- 3 120.07731929 2- 4-18 119.64140641 2- 7- 6 120.89135976 2- 7-13 116.24277425 + + 3- 1- 6 121.32899723 3- 1-15 120.68075200 3- 4-18 120.28080747 4- 2- 7 120.04691850 + + 4- 2-16 121.42930992 4- 3-17 120.46554793 5-12- 9 126.98339614 5-12-13 110.66076159 + + 6- 1-15 117.99024148 6- 7-13 122.79500337 6-11- 8 123.67379698 6-11-10 116.19177402 + + 7- 2-16 118.52361707 7- 6-11 125.85313131 7-13-12 123.38232049 8-11-10 120.13188869 + + 9-12-13 122.34472189 11-10-14 112.13683493 12- 5-19 108.98443930 12- 5-20 109.78207022 + + 12- 5-21 110.07570227 19- 5-20 110.12519419 19- 5-21 107.78028386 20- 5-21 110.06112054 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.69777246 + + + Eigenvalues of metric + + 1 0.497E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.854E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492731. AND WROTE 27485594. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.90 SEC + SORT2 READ 27485594. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.34 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67567839 2021.622232 -0.24392 0.62158 -1.01743 0 start + 2 0.000D+00 0.550D-04 -644.67569954 2021.613317 -0.24408 0.61927 -1.01605 1 diag + 3 0.102D-03 0.156D-04 -644.67570188 2021.616198 -0.24401 0.61916 -1.01624 2 diag + 4 0.301D-04 0.424D-05 -644.67570200 2021.614630 -0.24414 0.61905 -1.01590 3 diag + 5 0.762D-05 0.208D-05 -644.67570204 2021.614679 -0.24408 0.61903 -1.01592 4 diag + 6 0.399D-05 0.701D-06 -644.67570205 2021.614846 -0.24415 0.61910 -1.01593 5 diag + 7 0.174D-05 0.339D-06 -644.67570205 2021.614911 -0.24412 0.61906 -1.01591 6 diag + 8 0.882D-06 0.125D-06 -644.67570205 2021.614792 -0.24414 0.61907 -1.01591 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675702047680 + Nuclear energy 786.69777246 + One-electron energy -2442.18087076 + Two-electron energy 1010.80739625 + Virial quotient -0.99955893 + !RHF STATE 1.1 Dipole moment -0.24414356 0.61906882 -1.01591493 + Dipole moment /Debye -0.62051039 1.57341292 -2.58202907 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624303 -20.620441 -20.570475 -20.568989 -11.423580 -11.415132 -11.341726 -11.277584 -11.268900 -11.266235 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256870 -11.254369 -11.245369 -1.498173 -1.487489 -1.391590 -1.382551 -1.191647 -1.073317 -1.064670 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022189 -0.925833 -0.877494 -0.837288 -0.804492 -0.734325 -0.718708 -0.699469 -0.693759 -0.674942 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668291 -0.647788 -0.636132 -0.625890 -0.591358 -0.585434 -0.576752 -0.561926 -0.538872 -0.522428 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519485 -0.487299 -0.471605 -0.464059 -0.454410 -0.365726 -0.353673 0.074219 0.127684 + + HOMO 47.1 -0.353673 = -9.6239eV + LUMO 48.1 0.074219 = 2.0196eV + LUMO-HOMO 0.427892 = 11.6435eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.43 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 412.10 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 + REAL TIME * 482.34 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 412.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570205 + C 2.0813931537 -0.1657554637 0.3146094658 + C 0.7667031554 2.0956874566 -0.5722004382 + C 2.8057430694 0.9722513446 0.0174983362 + C 2.1436085324 2.1065405518 -0.4308832557 + C -3.6255567411 0.9206558296 -0.0383953645 + C 0.6930119333 -0.2000481633 0.1730152177 + C 0.0488408556 0.9537458979 -0.2696564352 + O 0.6407326624 -2.4600944756 0.9043130859 + O -1.9406042846 1.1731197715 1.6702448834 + O -1.2994515938 -1.5266343713 0.3436103051 + C 0.0397715004 -1.4797006689 0.5089896736 + C -2.2491554783 1.0418347187 0.5126640582 + O -1.3211545163 1.0117548891 -0.4941493759 + H -1.6639455904 -2.3715308570 0.5979737531 + H 2.5730267666 -1.0511094391 0.6613928625 + H 0.2340711316 2.9581530978 -0.9162665389 + H 3.8708371876 0.9756105851 0.1347391721 + H 2.6938036680 2.9963835569 -0.6657693821 + H -3.7265749056 -0.0401394847 -0.5245429370 + H -4.3465357934 1.0110889514 0.7577589780 + H -3.7963847131 1.6868662724 -0.7824260641 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000045363 -0.000045207 -0.000001935 + 2 -0.000143578 -0.000071956 0.000071610 + 3 0.000008285 -0.000041538 -0.000114520 + 4 0.000105512 0.000004046 -0.000063567 + 5 -0.000051432 -0.000072979 -0.000057687 + 6 -0.000020874 -0.000069667 0.000210942 + 7 0.000309561 -0.000036969 -0.000507568 + 8 0.000054691 -0.000179582 0.000015996 + 9 0.000020546 -0.000137114 0.000099383 + 10 -0.000402310 -0.000076516 -0.000139211 + 11 0.000185175 0.000315631 -0.000142744 + 12 0.000037185 0.000263546 -0.000122534 + 13 -0.000116863 0.000037151 0.000348371 + 14 0.000157703 0.000076804 0.000124735 + 15 -0.000084132 0.000128916 0.000062540 + 16 -0.000018142 -0.000040409 0.000052925 + 17 -0.000033829 0.000022922 0.000080462 + 18 -0.000048260 -0.000055531 0.000063684 + 19 0.000018435 0.000012566 0.000019781 + 20 -0.000040930 0.000001909 -0.000004167 + 21 0.000017892 -0.000036022 0.000003505 + + Nuclear force contribution to virial = -0.000648544 + Reading points 1 to 10 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 10 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67569470 -644.67570205 0.00000000 + GX1 / ANGSTROM 2.08000205 2.08139315 2.08199812 0.00008572 -0.00000000 + GY1 / ANGSTROM -0.16607242 -0.16575546 -0.16582883 -0.00008543 -0.00000000 + GZ1 / ANGSTROM 0.31378348 0.31460947 0.31483816 -0.00000366 -0.00000000 + GX2 / ANGSTROM 0.76826829 0.76670316 0.76554516 -0.00027132 -0.00000000 + GY2 / ANGSTROM 2.09673835 2.09568746 2.09496922 -0.00013598 -0.00000000 + GZ2 / ANGSTROM -0.57337638 -0.57220044 -0.57140322 0.00013532 -0.00000000 + GX3 / ANGSTROM 2.80554809 2.80574307 2.80550698 0.00001566 0.01408133 + GY3 / ANGSTROM 0.97164289 0.97225134 0.97264014 -0.00007849 0.02669235 + GZ3 / ANGSTROM 0.01861676 0.01749834 0.01731731 -0.00021641 0.03627933 + GX4 / ANGSTROM 2.14480737 2.14360853 2.14250849 0.00019939 0.04683926 + GY4 / ANGSTROM 2.10655914 2.10654055 2.10661702 0.00000764 0.05240393 + GZ4 / ANGSTROM -0.42993503 -0.43088326 -0.43075463 -0.00012012 0.05943622 + GX5 / ANGSTROM -3.62476885 -3.62555674 -3.62602116 -0.00009719 0.07735474 + GY5 / ANGSTROM 0.91721020 0.92065583 0.92290080 -0.00013791 0.08477744 + GZ5 / ANGSTROM -0.03694730 -0.03839536 -0.03890249 -0.00010901 0.10441457 + GX6 / ANGSTROM 0.69201252 0.69301193 0.69343237 -0.00003945 0.11376650 + GY6 / ANGSTROM -0.19928216 -0.20004816 -0.20081726 -0.00013165 0.19499256 + GZ6 / ANGSTROM 0.17064345 0.17301522 0.17414545 0.00039862 0.22153398 + GX7 / ANGSTROM 0.04935970 0.04884086 0.04831133 0.00058499 0.23338090 + GY7 / ANGSTROM 0.95469214 0.95374590 0.95267601 -0.00006986 0.25354469 + GZ7 / ANGSTROM -0.27381724 -0.26965644 -0.26803482 -0.00095916 0.29494522 + GX8 / ANGSTROM 0.63782987 0.64073266 0.64292716 0.00010335 0.29878960 + GY8 / ANGSTROM -2.45864030 -2.46009448 -2.46079679 -0.00033936 0.33809546 + GZ8 / ANGSTROM 0.90411753 0.90431309 0.90609816 0.00003023 0.35367719 + GX9 / ANGSTROM -1.93782446 -1.94060428 -1.94106767 0.00003883 0.37513450 + GY9 / ANGSTROM 1.17744889 1.17311977 1.17370374 -0.00025911 0.38960608 + GZ9 / ANGSTROM 1.66801481 1.67024488 1.66992429 0.00018781 0.42946377 + GX10 / ANGSTROM -1.30136915 -1.29945159 -1.29770558 -0.00076026 0.46831672 + GY10 / ANGSTROM -1.52484513 -1.52663437 -1.52869588 -0.00014460 0.50348475 + GZ10 / ANGSTROM 0.34207783 0.34361031 0.34425841 -0.00026307 0.56407596 + GX11 / ANGSTROM 0.03753140 0.03977150 0.04132492 0.00034993 0.62379965 + GY11 / ANGSTROM -1.47808280 -1.47970067 -1.48117238 0.00059646 0.81130339 + GZ11 / ANGSTROM 0.50789822 0.50898967 0.51024180 -0.00026975 0.92406199 + GX12 / ANGSTROM -2.24789272 -2.24915548 -2.24955509 0.00007027 1.18437309 + GY12 / ANGSTROM 1.04400813 1.04183472 1.04168635 0.00049803 1.28496692 + GZ12 / ANGSTROM 0.51134494 0.51266406 0.51238669 -0.00023156 1.48668149 + GX13 / ANGSTROM -1.32094931 -1.32115452 -1.32137793 -0.00022084 1.81871061 + GY13 / ANGSTROM 1.01505675 1.01175489 1.00915149 0.00007020 2.32226640 + GZ13 / ANGSTROM -0.49641845 -0.49414938 -0.49424845 0.00065833 2.34451180 + GX14 / ANGSTROM -1.66540744 -1.66394559 -1.66268163 0.00029802 2.38987739 + GY14 / ANGSTROM -2.36944279 -2.37153086 -2.37434519 0.00014514 2.62685979 + GZ14 / ANGSTROM 0.59870289 0.59797375 0.59541047 0.00023572 3.26306209 + GX15 / ANGSTROM 2.57028064 2.57302677 2.57458955 -0.00015899 3.41617363 + GY15 / ANGSTROM -1.05193156 -1.05110944 -1.05117787 0.00024362 3.92447922 + GZ15 / ANGSTROM 0.66105991 0.66139286 0.66068225 0.00011818 4.12094974 + GX16 / ANGSTROM 0.23615702 0.23407113 0.23266555 -0.00003428 4.38144647 + GY16 / ANGSTROM 2.96032967 2.95815310 2.95703081 -0.00007636 4.70609722 + GZ16 / ANGSTROM -0.91514468 -0.91626654 -0.91631466 0.00010001 5.10162144 + GX17 / ANGSTROM 3.87032539 3.87083719 3.87075642 -0.00006393 5.33947525 + GY17 / ANGSTROM 0.97400738 0.97561059 0.97662589 0.00004332 5.76249899 + GZ17 / ANGSTROM 0.13729466 0.13473917 0.13380400 0.00015205 5.94245565 + GX18 / ANGSTROM 2.69575471 2.69380367 2.69218568 -0.00009120 5.97649330 + GY18 / ANGSTROM 2.99637927 2.99638356 2.99672225 -0.00010494 6.80596631 + GZ18 / ANGSTROM -0.66300963 -0.66576938 -0.66625115 0.00012034 7.02787420 + GX19 / ANGSTROM -3.72354444 -3.72657491 -3.72890182 0.00003484 7.46035422 + GY19 / ANGSTROM -0.04501367 -0.04013948 -0.03751188 0.00002375 7.62703395 + GZ19 / ANGSTROM -0.52030596 -0.52454294 -0.52557238 0.00003738 7.81580032 + GX20 / ANGSTROM -4.34385525 -4.34653579 -4.34680675 -0.00007735 8.09367211 + GY20 / ANGSTROM 1.00725047 1.01108895 1.01438022 0.00000361 9.01947319 + GZ20 / ANGSTROM 0.76055609 0.75775898 0.75739185 -0.00000788 9.08629381 + GX21 / ANGSTROM -3.80008542 -3.79638471 -3.79545409 0.00003381 9.22213623 + GY21 / ANGSTROM 1.68066757 1.68686627 1.68992213 -0.00006807 10.41461396 + GZ21 / ANGSTROM -0.78263589 -0.78242606 -0.78249703 0.00000662 12.84528146 + Convergence: 0.00000000 (line search) 0.01962950 0.00109990 (total) + + Geometry written to block 11 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 11 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934406256 -0.313371077 0.594957901 + 2 C 6.00 1.446670695 3.958918076 -1.079795605 + 3 C 6.00 5.301639848 1.838023484 0.032724971 + 4 C 6.00 4.048754284 3.980929235 -0.814008283 + 5 C 6.00 -6.852186945 1.744029765 -0.073515058 + 6 C 6.00 1.310397275 -0.379489633 0.329087212 + 7 C 6.00 0.091295175 1.800296746 -0.506512405 + 8 O 8.00 1.214956259 -4.650231994 1.712277363 + 9 O 8.00 -3.668086303 2.217978629 3.155699573 + 10 O 8.00 -2.452308153 -2.888816554 0.650554117 + 11 C 6.00 0.078092775 -2.799010144 0.964217257 + 12 C 6.00 -4.251043035 1.968501922 0.968270512 + 13 O 8.00 -2.497042406 1.907019941 -0.933994203 + 14 H 1.00 -3.142012929 -4.486862145 1.125162728 + 15 H 1.00 4.865269141 -1.986438283 1.248508520 + 16 H 1.00 0.439674177 5.587978395 -1.731583755 + 17 H 1.00 7.314669553 1.845555467 0.252852907 + 18 H 1.00 5.087493635 5.662984350 -1.259032214 + 19 H 1.00 -7.046603206 -0.070887180 -0.993187865 + 20 H 1.00 -8.214274298 1.916900802 1.431263172 + 21 H 1.00 -7.172368784 3.193490014 -1.478705085 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610350957 1- 6 2.638272545 1-15 2.023064012 2- 4 2.615715274 2- 7 2.612535641 + ( 1.381338234) ( 1.396113702) ( 1.070559368) ( 1.384176908) ( 1.382494319) + + 2-16 2.023044068 3- 4 2.622732258 3-17 2.025043612 4-18 2.026409423 5-12 2.810988183 + ( 1.070548814) ( 1.387890136) ( 1.071606927) ( 1.072329683) ( 1.487510881) + + 5-19 2.043898058 5-20 2.037038015 5-21 2.044018209 6- 7 2.633610698 6-11 2.788555908 + ( 1.081584270) ( 1.077954091) ( 1.081647851) ( 1.393646759) ( 1.475640233) + + 7-13 2.625570787 8-11 2.297623737 9-12 2.277481740 10-11 2.551348392 10-14 1.804077527 + ( 1.389392221) ( 1.215850117) ( 1.205191431) ( 1.350115421) ( 0.954676710) + + 12-13 2.588225122 + ( 1.369629747) + + Bond angles + + 1- 3- 4 119.51975463 1- 3-17 120.02109963 1- 6- 7 118.14016039 1- 6-11 115.99659667 + + 2- 4- 3 120.07559440 2- 4-18 119.64333503 2- 7- 6 120.88697010 2- 7-13 116.23968562 + + 3- 1- 6 121.32498659 3- 1-15 120.67525489 3- 4-18 120.28068353 4- 2- 7 120.04956248 + + 4- 2-16 121.40809577 4- 3-17 120.45912003 5-12- 9 126.98187798 5-12-13 110.65925426 + + 6- 1-15 117.99971941 6- 7-13 122.79525314 6-11- 8 123.68178746 6-11-10 116.15664189 + + 7- 2-16 118.54207219 7- 6-11 125.86288856 7-13-12 123.32423106 8-11-10 120.15913059 + + 9-12-13 122.34702930 11-10-14 112.20995061 12- 5-19 109.00732280 12- 5-20 109.76682812 + + 12- 5-21 110.06616164 19- 5-20 110.12948358 19- 5-21 107.78506738 20- 5-21 110.05463257 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.63571931 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492203. AND WROTE 27480353. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.89 SEC + SORT2 READ 27480353. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.31 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67569673 2021.497361 -0.24599 0.62078 -1.01965 0 start + 2 0.000D+00 0.322D-04 -644.67570376 2021.494434 -0.24655 0.61921 -1.01935 1 diag + 3 0.563D-04 0.910D-05 -644.67570452 2021.495432 -0.24632 0.61900 -1.01932 2 diag + 4 0.178D-04 0.306D-05 -644.67570457 2021.494376 -0.24658 0.61895 -1.01927 3 diag + 5 0.512D-05 0.122D-05 -644.67570458 2021.494615 -0.24646 0.61891 -1.01923 4 diag + 6 0.273D-05 0.392D-06 -644.67570458 2021.494555 -0.24651 0.61895 -1.01924 5 diag + 7 0.979D-06 0.203D-06 -644.67570458 2021.494614 -0.24648 0.61891 -1.01922 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675704583852 + Nuclear energy 786.63571931 + One-electron energy -2442.05873103 + Two-electron energy 1010.74730713 + Virial quotient -0.99956093 + !RHF STATE 1.1 Dipole moment -0.24648088 0.61890593 -1.01921721 + Dipole moment /Debye -0.62645086 1.57299894 -2.59042207 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624216 -20.620473 -20.570456 -20.569032 -11.423550 -11.415123 -11.341673 -11.277566 -11.268871 -11.266221 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256869 -11.254359 -11.245427 -1.498139 -1.487517 -1.391617 -1.382579 -1.191561 -1.073260 -1.064626 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022175 -0.925789 -0.877457 -0.837259 -0.804463 -0.734311 -0.718628 -0.699481 -0.693754 -0.674914 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668272 -0.647759 -0.636083 -0.625852 -0.591313 -0.585457 -0.576754 -0.561902 -0.538752 -0.522409 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519495 -0.487248 -0.471596 -0.464030 -0.454439 -0.365680 -0.353651 0.074290 0.127695 + + HOMO 47.1 -0.353651 = -9.6233eV + LUMO 48.1 0.074290 = 2.0215eV + LUMO-HOMO 0.427941 = 11.6449eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.41 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 453.92 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 + REAL TIME * 526.90 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 453.8 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570458 + C 2.0819981217 -0.1658288320 0.3148381617 + C 0.7655451607 2.0949692182 -0.5714032246 + C 2.8055069777 0.9726401374 0.0173173090 + C 2.1425084919 2.1066170217 -0.4307546315 + C -3.6260211629 0.9229008032 -0.0389024932 + C 0.6934323728 -0.2008172649 0.1741454523 + C 0.0483113258 0.9526760076 -0.2680348208 + O 0.6429271620 -2.4607967875 0.9060981557 + O -1.9410676723 1.1737037403 1.6699242924 + O -1.2977055842 -1.5286958812 0.3442584121 + C 0.0413249169 -1.4811723757 0.5102417969 + C -2.2495550884 1.0416863529 0.5123866870 + O -1.3213779311 1.0091514901 -0.4942484455 + H -1.6626816322 -2.3743451872 0.5954104719 + H 2.5745895452 -1.0511778667 0.6606822541 + H 0.2326655539 2.9570308110 -0.9163146586 + H 3.8707564187 0.9766258910 0.1338039955 + H 2.6921856827 2.9967222530 -0.6662511529 + H -3.7289018175 -0.0375118800 -0.5255723824 + H -4.3468067467 1.0143802163 0.7573918506 + H -3.7954540948 1.6899221326 -0.7824970297 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000059524 -0.000047750 0.000009163 + 2 -0.000121682 -0.000040364 0.000039072 + 3 -0.000025401 -0.000063549 -0.000125866 + 4 0.000076418 0.000016681 -0.000099503 + 5 0.000024763 -0.000030456 -0.000087518 + 6 -0.000129019 -0.000045539 0.000124208 + 7 0.000042750 0.000026769 -0.000147145 + 8 -0.000019646 -0.000015324 0.000011357 + 9 0.000021467 -0.000103817 0.000144805 + 10 -0.000256356 -0.000062471 -0.000030555 + 11 0.000302328 0.000070635 -0.000115254 + 12 0.000043062 0.000214893 -0.000066171 + 13 -0.000028863 -0.000049832 0.000082901 + 14 0.000045119 0.000055716 0.000029613 + 15 -0.000012514 0.000038548 0.000054525 + 16 0.000003073 0.000016201 0.000003376 + 17 0.000018873 0.000034325 0.000090412 + 18 -0.000014021 0.000000422 0.000051504 + 19 0.000007114 -0.000034701 -0.000003796 + 20 -0.000049445 0.000020830 0.000044065 + 21 0.000012457 -0.000001216 -0.000009192 + + Nuclear force contribution to virial = 0.000805780 + Reading points 1 to 11 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 11 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67570205 -644.67570458 0.00000000 + GX1 / ANGSTROM 2.08139315 2.08199812 2.08227252 0.00011248 -0.00000000 + GY1 / ANGSTROM -0.16575546 -0.16582883 -0.16591870 -0.00009023 -0.00000000 + GZ1 / ANGSTROM 0.31460947 0.31483816 0.31457985 0.00001732 -0.00000000 + GX2 / ANGSTROM 0.76670316 0.76554516 0.76544111 -0.00022995 0.00000000 + GY2 / ANGSTROM 2.09568746 2.09496922 2.09487379 -0.00007628 0.00000000 + GZ2 / ANGSTROM -0.57220044 -0.57140322 -0.57085753 0.00007384 0.00000000 + GX3 / ANGSTROM 2.80574307 2.80550698 2.80564819 -0.00004800 0.01405884 + GY3 / ANGSTROM 0.97225134 0.97264014 0.97264245 -0.00012009 0.02669318 + GZ3 / ANGSTROM 0.01749834 0.01731731 0.01707816 -0.00023785 0.03627925 + GX4 / ANGSTROM 2.14360853 2.14250849 2.14235301 0.00014441 0.04684921 + GY4 / ANGSTROM 2.10654055 2.10661702 2.10674919 0.00003152 0.05234147 + GZ4 / ANGSTROM -0.43088326 -0.43075463 -0.43020871 -0.00018803 0.05940822 + GX5 / ANGSTROM -3.62555674 -3.62602116 -3.62627716 0.00004680 0.07741222 + GY5 / ANGSTROM 0.92065583 0.92290080 0.92309199 -0.00005755 0.08473464 + GZ5 / ANGSTROM -0.03839536 -0.03890249 -0.03903734 -0.00016538 0.10444759 + GX6 / ANGSTROM 0.69301193 0.69343237 0.69365945 -0.00024381 0.11369141 + GY6 / ANGSTROM -0.20004816 -0.20081726 -0.20096351 -0.00008606 0.19495732 + GZ6 / ANGSTROM 0.17301522 0.17414545 0.17447204 0.00023472 0.22150542 + GX7 / ANGSTROM 0.04884086 0.04831133 0.04827593 0.00008079 0.23346744 + GY7 / ANGSTROM 0.95374590 0.95267601 0.95240073 0.00005059 0.25404507 + GZ7 / ANGSTROM -0.26965644 -0.26803482 -0.26761972 -0.00027806 0.29479497 + GX8 / ANGSTROM 0.64073266 0.64292716 0.64316929 -0.00003713 0.29860860 + GY8 / ANGSTROM -2.46009448 -2.46079679 -2.46069736 -0.00002896 0.33788438 + GZ8 / ANGSTROM 0.90431309 0.90609816 0.90737647 0.00002146 0.35357508 + GX9 / ANGSTROM -1.94060428 -1.94106767 -1.94112994 0.00004057 0.37501144 + GY9 / ANGSTROM 1.17311977 1.17370374 1.17470513 -0.00019619 0.38939985 + GZ9 / ANGSTROM 1.67024488 1.66992429 1.66915619 0.00027364 0.42937184 + GX10 / ANGSTROM -1.29945159 -1.29770558 -1.29728572 -0.00048444 0.46820216 + GY10 / ANGSTROM -1.52663437 -1.52869588 -1.52878725 -0.00011805 0.50330765 + GZ10 / ANGSTROM 0.34361031 0.34425841 0.34473362 -0.00005774 0.56389882 + GX11 / ANGSTROM 0.03977150 0.04132492 0.04151167 0.00057132 0.62366443 + GY11 / ANGSTROM -1.47970067 -1.48117238 -1.48134659 0.00013348 0.81078597 + GZ11 / ANGSTROM 0.50898967 0.51024180 0.51102936 -0.00021780 0.92381782 + GX12 / ANGSTROM -2.24915548 -2.24955509 -2.24967906 0.00008137 1.18430714 + GY12 / ANGSTROM 1.04183472 1.04168635 1.04174137 0.00040609 1.28442427 + GZ12 / ANGSTROM 0.51266406 0.51238669 0.51179797 -0.00012505 1.48707406 + GX13 / ANGSTROM -1.32115452 -1.32137793 -1.32131100 -0.00005454 1.81812367 + GY13 / ANGSTROM 1.01175489 1.00915149 1.00832635 -0.00009417 2.32078636 + GZ13 / ANGSTROM -0.49414938 -0.49424845 -0.49469899 0.00015666 2.34453457 + GX14 / ANGSTROM -1.66394559 -1.66268163 -1.66267225 0.00008526 2.38865023 + GY14 / ANGSTROM -2.37153086 -2.37434519 -2.37473793 0.00010529 2.62711301 + GZ14 / ANGSTROM 0.59797375 0.59541047 0.59444373 0.00005596 3.26246551 + GX15 / ANGSTROM 2.57302677 2.57458955 2.57511150 -0.00002365 3.41586913 + GY15 / ANGSTROM -1.05110944 -1.05117787 -1.05149073 0.00007284 3.92382889 + GZ15 / ANGSTROM 0.66139286 0.66068225 0.65966156 0.00010304 4.12025205 + GX16 / ANGSTROM 0.23407113 0.23266555 0.23247193 0.00000581 4.37941848 + GY16 / ANGSTROM 2.95815310 2.95703081 2.95684301 0.00003062 4.70522584 + GZ16 / ANGSTROM -0.91626654 -0.91631466 -0.91587987 0.00000638 5.10023817 + GX17 / ANGSTROM 3.87083719 3.87075642 3.87098375 0.00003567 5.33907773 + GY17 / ANGSTROM 0.97561059 0.97662589 0.97647913 0.00006486 5.76079491 + GZ17 / ANGSTROM 0.13473917 0.13380400 0.13265628 0.00017085 5.94130195 + GX18 / ANGSTROM 2.69380367 2.69218568 2.69186778 -0.00002649 5.97526446 + GY18 / ANGSTROM 2.99638356 2.99672225 2.99708875 0.00000080 6.80575193 + GZ18 / ANGSTROM -0.66576938 -0.66625115 -0.66538662 0.00009733 7.02714525 + GX19 / ANGSTROM -3.72657491 -3.72890182 -3.72961935 0.00001344 7.45913322 + GY19 / ANGSTROM -0.04013948 -0.03751188 -0.03724270 -0.00006558 7.62596338 + GZ19 / ANGSTROM -0.52454294 -0.52557238 -0.52570968 -0.00000717 7.81362441 + GX20 / ANGSTROM -4.34653579 -4.34680675 -4.34673768 -0.00009344 8.09127560 + GY20 / ANGSTROM 1.01108895 1.01438022 1.01472114 0.00003936 9.02239413 + GZ20 / ANGSTROM 0.75775898 0.75739185 0.75745232 0.00008327 9.08547956 + GX21 / ANGSTROM -3.79638471 -3.79545409 -3.79587396 0.00002354 9.22186577 + GY21 / ANGSTROM 1.68686627 1.68992213 1.69020174 -0.00000230 10.41152540 + GZ21 / ANGSTROM -0.78242606 -0.78249703 -0.78251908 -0.00001737 12.83972290 + Convergence: 0.00000000 (line search) 0.00686682 0.00065844 (total) + + Geometry written to block 12 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 12 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934924790 -0.313540902 0.594469769 + 2 C 6.00 1.446474062 3.958737742 -1.078764383 + 3 C 6.00 5.301906694 1.838027849 0.032273037 + 4 C 6.00 4.048460465 3.981178996 -0.812976633 + 5 C 6.00 -6.852670705 1.744391051 -0.073769883 + 6 C 6.00 1.310826398 -0.379766002 0.329704381 + 7 C 6.00 0.091228279 1.799776540 -0.505727987 + 8 O 8.00 1.215413805 -4.650044100 1.714693021 + 9 O 8.00 -3.668203974 2.219870987 3.154248065 + 10 O 8.00 -2.451514725 -2.888989212 0.651452126 + 11 C 6.00 0.078445682 -2.799339360 0.965705542 + 12 C 6.00 -4.251277306 1.968605896 0.967158006 + 13 O 8.00 -2.496915923 1.905460646 -0.934845603 + 14 H 1.00 -3.141995201 -4.487604321 1.123335852 + 15 H 1.00 4.866255495 -1.987029503 1.246579679 + 16 H 1.00 0.439308285 5.587623495 -1.730762123 + 17 H 1.00 7.315099147 1.845278123 0.250684031 + 18 H 1.00 5.086892888 5.663676928 -1.257398492 + 19 H 1.00 -7.047959147 -0.070378498 -0.993447321 + 20 H 1.00 -8.214143780 1.917545063 1.431377436 + 21 H 1.00 -7.173162212 3.194018397 -1.478746760 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610354914 1- 6 2.638252991 1-15 2.023162949 2- 4 2.615622294 2- 7 2.612695029 + ( 1.381340328) ( 1.396103354) ( 1.070611723) ( 1.384127705) ( 1.382578663) + + 2-16 2.023055301 3- 4 2.622722115 3-17 2.025018465 4-18 2.026487596 5-12 2.810880784 + ( 1.070554758) ( 1.387884769) ( 1.071593619) ( 1.072371050) ( 1.487454048) + + 5-19 2.043852412 5-20 2.036924077 5-21 2.044038716 6- 7 2.633585485 6-11 2.788833975 + ( 1.081560115) ( 1.077893798) ( 1.081658703) ( 1.393633416) ( 1.475787379) + + 7-13 2.625604971 8-11 2.297561053 9-12 2.277382617 10-11 2.550978629 10-14 1.804164019 + ( 1.389410311) ( 1.215816946) ( 1.205138977) ( 1.349919751) ( 0.954722480) + + 12-13 2.588317777 + ( 1.369678777) + + Bond angles + + 1- 3- 4 119.51584419 1- 3-17 120.02251521 1- 6- 7 118.14280039 1- 6-11 116.00305297 + + 2- 4- 3 120.07705629 2- 4-18 119.64315717 2- 7- 6 120.87936914 2- 7-13 116.24483341 + + 3- 1- 6 121.32844096 3- 1-15 120.67302748 3- 4-18 120.27945991 4- 2- 7 120.05387260 + + 4- 2-16 121.40536196 4- 3-17 120.46162998 5-12- 9 126.96923267 5-12-13 110.68390356 + + 6- 1-15 117.99846580 6- 7-13 122.79564223 6-11- 8 123.67765184 6-11-10 116.14559812 + + 7- 2-16 118.54045816 7- 6-11 125.85378985 7-13-12 123.29925613 8-11-10 120.17428505 + + 9-12-13 122.33462089 11-10-14 112.23959651 12- 5-19 109.01941843 12- 5-20 109.76482482 + + 12- 5-21 110.06456291 19- 5-20 110.12770380 19- 5-21 107.78442048 20- 5-21 110.04876317 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 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0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.63070234 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43491927. AND WROTE 27479451. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.57 SEC + SORT2 READ 27479451. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.33 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67570330 2021.485958 -0.24753 0.61818 -1.02088 0 start + 2 0.000D+00 0.154D-04 -644.67570502 2021.486337 -0.24797 0.61772 -1.02065 1 diag + 3 0.235D-04 0.457D-05 -644.67570523 2021.486079 -0.24799 0.61771 -1.02066 2 diag + 4 0.887D-05 0.105D-05 -644.67570524 2021.485900 -0.24808 0.61762 -1.02058 3 diag + 5 0.211D-05 0.566D-06 -644.67570525 2021.486072 -0.24803 0.61765 -1.02060 4 diag + 6 0.104D-05 0.172D-06 -644.67570525 2021.485978 -0.24805 0.61765 -1.02059 5 diag + 7 0.382D-06 0.788D-07 -644.67570525 2021.485999 -0.24805 0.61764 -1.02059 6 diag + 8 0.151D-06 0.265D-07 -644.67570525 2021.486006 -0.24805 0.61764 -1.02059 7 orth + 9 0.660D-07 0.110D-07 -644.67570525 2021.486002 -0.24805 0.61764 -1.02059 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675705246874 + Nuclear energy 786.63070234 + One-electron energy -2442.04940882 + Two-electron energy 1010.74300124 + Virial quotient -0.99956038 + !RHF STATE 1.1 Dipole moment -0.24804725 0.61763896 -1.02059341 + Dipole moment /Debye -0.63043192 1.56977882 -2.59391981 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624235 -20.620470 -20.570430 -20.569026 -11.423540 -11.415107 -11.341643 -11.277546 -11.268838 -11.266192 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256855 -11.254339 -11.245440 -1.498173 -1.487540 -1.391622 -1.382604 -1.191527 -1.073230 -1.064587 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022189 -0.925772 -0.877444 -0.837255 -0.804452 -0.734321 -0.718614 -0.699509 -0.693749 -0.674903 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668267 -0.647795 -0.636059 -0.625831 -0.591293 -0.585458 -0.576792 -0.561902 -0.538681 -0.522391 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519520 -0.487226 -0.471590 -0.464010 -0.454443 -0.365661 -0.353631 0.074348 0.127712 + + HOMO 47.1 -0.353631 = -9.6228eV + LUMO 48.1 0.074348 = 2.0231eV + LUMO-HOMO 0.427979 = 11.6459eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.40 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 496.66 12.19 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 + REAL TIME * 572.14 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 496.6 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 + 11 -644.67570458 -644.67570525 -0.00000066 0.00023167 0.00065844 0.00001155 0.00320475 0.00686682 0.00149846 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570525 + C 2.0822725178 -0.1659186993 0.3145798534 + C 0.7654411068 2.0948737895 -0.5708575252 + C 2.8056481864 0.9726424470 0.0170781558 + C 2.1423530098 2.1067491898 -0.4302087058 + C -3.6262771578 0.9230919879 -0.0390373410 + C 0.6936594547 -0.2009635128 0.1744720440 + C 0.0482759259 0.9524007263 -0.2676197249 + O 0.6431692852 -2.4606973586 0.9073764673 + O -1.9411299407 1.1747051335 1.6691561875 + O -1.2972857202 -1.5287872478 0.3447336179 + C 0.0415116669 -1.4813465894 0.5110293633 + C -2.2496790595 1.0417413736 0.5117979741 + O -1.3213109991 1.0083263467 -0.4946989872 + H -1.6626722510 -2.3747379298 0.5944437310 + H 2.5751115009 -1.0514907269 0.6596615554 + H 0.2324719322 2.9568430062 -0.9158798698 + H 3.8709837500 0.9764791268 0.1326562758 + H 2.6918677808 2.9970887495 -0.6653866245 + H -3.7296193507 -0.0372426974 -0.5257096805 + H -4.3467376796 1.0147211444 0.7574523165 + H -3.7958739590 1.6902017407 -0.7825190832 + + ********************************************************************************************************************************** diff --git a/kml-molpro-2012.1/hf/aspirin.out b/kml-molpro-2012.1/hf/aspirin.out new file mode 100644 index 0000000..ce8bceb --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.out @@ -0,0 +1,1415 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.5855602.nova + Secondary working directories : /lustre/scratch/tmp/pbs.5855602.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.5855602.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn448 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,aspirin qmspeedtest + gprint,basis,orbital + basis=6-31g + geomtyp=xyz + geometry={ + C, 2.056390000, -0.165430000, 0.397270000 + C, 0.688900000, 2.028540000, -0.648160000 + C, 2.740710000, 1.023270000, 0.125330000 + C, 2.057340000, 2.117820000, -0.400160000 + C, -3.593960000, 1.032090000, 0.045890000 + C, 0.677380000, -0.275070000, 0.150970000 + C, 0.002740000, 0.842340000, -0.358870000 + O, 0.632930000, -2.545260000, 0.933600000 + O, -1.764520000, 1.432520000, 1.565710000 + O, -1.248940000, -1.684110000, 0.129750000 + C, 0.052780000, -1.588810000, 0.449580000 + C, -2.151990000, 1.128410000, 0.445130000 + O, -1.361670000, 0.828320000, -0.658250000 + H, -1.476520000, -2.601110000, 0.392320000 + H, 2.609480000, -1.011730000, 0.802840000 + H, 0.157080000, 2.882660000, -1.058230000 + H, 3.807770000, 1.091260000, 0.323640000 + H, 2.590440000, 3.040810000, -0.614050000 + H, -3.816400000, 0.020490000, -0.302870000 + H, -4.224800000, 1.245910000, 0.914400000 + H, -3.812960000, 1.765760000, -0.733320000 + } + optg,procedure=runhf + runhf={hf} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.00 sec, 516 directives. + Default parameters read. Elapsed time= 0.18 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * aspirin qmspeedtest + Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version DATE: 06-Jan-14 TIME: 08:38:30 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = 6-31G + SETTING GEOMTYP = XYZ + + + PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner + + + BFGS update of hessian + + Geometry optimization using procedure=RUNHF + + Running procedure=RUNHF + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S 6-31G selected for orbital group 1 + Library entry C P 6-31G selected for orbital group 1 + Library entry O S 6-31G selected for orbital group 2 + Library entry O P 6-31G selected for orbital group 2 + Library entry H S 6-31G selected for orbital group 5 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.886013919 -0.312617394 0.750731500 + 2 C 6.00 1.301832332 3.833385047 -1.224844889 + 3 C 6.00 5.179191306 1.933700058 0.236839376 + 4 C 6.00 3.887809159 4.002099796 -0.756192809 + 5 C 6.00 -6.791600127 1.950367443 0.086719532 + 6 C 6.00 1.280062687 -0.519806967 0.285291954 + 7 C 6.00 0.005177850 1.591791910 -0.678166017 + 8 O 8.00 1.196064360 -4.809844333 1.764248316 + 9 O 8.00 -3.334459553 2.707070478 2.958763101 + 10 O 8.00 -2.360154555 -3.182506675 0.245191966 + 11 C 6.00 0.099739745 -3.002415775 0.849583074 + 12 C 6.00 -4.066671738 2.132385864 0.841173793 + 13 O 8.00 -2.573183381 1.565297949 -1.243912226 + 14 H 1.00 -2.790218428 -4.915385538 0.741377356 + 15 H 1.00 4.931202545 -1.911892619 1.517147727 + 16 H 1.00 0.296838181 5.447437930 -1.999764884 + 17 H 1.00 7.195642471 2.062182538 0.611590965 + 18 H 1.00 4.895222160 5.746298118 -1.160386331 + 19 H 1.00 -7.211950808 0.038720488 -0.572341353 + 20 H 1.00 -7.983714960 2.354428684 1.727965575 + 21 H 1.00 -7.205450150 3.336802814 -1.385773967 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.642410824 1- 6 2.655285920 1-15 2.058517511 2- 4 2.633510127 2- 7 2.646679132 + ( 1.398303585) ( 1.405116792) ( 1.089320551) ( 1.393593539) ( 1.400562276) + + 2-16 2.053212350 3- 4 2.632880218 3-17 2.054999223 4-18 2.054380964 5-12 2.833296078 + ( 1.086513181) ( 1.393260205) ( 1.087458753) ( 1.087131585) ( 1.499315711) + + 5-19 2.065296595 5-20 2.068354861 5-21 2.064391432 6- 7 2.648099776 6-11 2.806231139 + ( 1.092907888) ( 1.094526253) ( 1.092428896) ( 1.401314049) ( 1.484993562) + + 7-13 2.639832824 8-11 2.303331969 9-12 2.313132414 10-11 2.539449017 10-14 1.853111985 + ( 1.396939366) ( 1.218870783) ( 1.224056955) ( 1.343818543) ( 0.980624628) + + 12-13 2.626724173 + ( 1.390002567) + + Bond angles + + 1- 3- 4 120.07641087 1- 3-17 119.86100173 1- 6- 7 118.29708144 1- 6-11 116.52420615 + + 2- 4- 3 119.89550655 2- 4-18 120.05964431 2- 7- 6 120.97358948 2- 7-13 116.27901085 + + 3- 1- 6 120.83337383 3- 1-15 118.97138449 3- 4-18 120.04467787 4- 2- 7 119.90586473 + + 4- 2-16 119.83089169 4- 3-17 120.06253932 5-12- 9 124.34469660 5-12-13 108.75879294 + + 6- 1-15 120.19508437 6- 7-13 122.69678359 6-11- 8 125.01994397 6-11-10 114.98062627 + + 7- 2-16 120.26155223 7- 6-11 125.17732580 7-13-12 112.52261609 8-11-10 119.99502020 + + 9-12-13 126.89495812 11-10-14 103.14379022 12- 5-19 109.88800321 12- 5-20 109.29725536 + + 12- 5-21 109.85201188 19- 5-20 108.46529392 19- 5-21 110.68393213 20- 5-21 108.61755860 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 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integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. 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1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF INT + CPU TIMES * 15.15 6.60 8.45 + REAL TIME * 19.37 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + *** Long output written to logfile /home/langner/qmspeedtest/kml-molpro/hf/aspirin.log *** + + + Making model hessian for cartesian coordinates + + Quadratic Steepest Descent - Minimum Search + + ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 59.94 + no convergence in dis1, ss= 0.100981609121595 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 104.71 + no convergence in dis1, ss= 0.127820189028245 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 149.53 + no convergence in dis1, ss= 0.230360816709470 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 193.92 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 238.02 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 285.62 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 327.69 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 369.00 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 412.00 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 453.82 + 11 -644.67570458 -644.67570525 -0.00000066 0.00023167 0.00065844 0.00001155 0.00320475 0.00686682 0.00149846 496.56 + + END OF GEOMETRY OPTIMIZATION. + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570525 + C 2.0822725178 -0.1659186993 0.3145798534 + C 0.7654411068 2.0948737895 -0.5708575252 + C 2.8056481864 0.9726424470 0.0170781558 + C 2.1423530098 2.1067491898 -0.4302087058 + C -3.6262771578 0.9230919879 -0.0390373410 + C 0.6936594547 -0.2009635128 0.1744720440 + C 0.0482759259 0.9524007263 -0.2676197249 + O 0.6431692852 -2.4606973586 0.9073764673 + O -1.9411299407 1.1747051335 1.6691561875 + O -1.2972857202 -1.5287872478 0.3447336179 + C 0.0415116669 -1.4813465894 0.5110293633 + C -2.2496790595 1.0417413736 0.5117979741 + O -1.3213109991 1.0083263467 -0.4946989872 + H -1.6626722510 -2.3747379298 0.5944437310 + H 2.5751115009 -1.0514907269 0.6596615554 + H 0.2324719322 2.9568430062 -0.9158798698 + H 3.8709837500 0.9764791268 0.1326562758 + H 2.6918677808 2.9970887495 -0.6653866245 + H -3.7296193507 -0.0372426974 -0.5257096805 + H -4.3467376796 1.0147211444 0.7574523165 + H -3.7958739590 1.6902017407 -0.7825190832 + + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.40 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL OPTG HF HF HF HF HF HF HF HF HF + CPU TIMES * 496.67 12.19 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 + REAL TIME * 572.18 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF + -644.67570525 -644.67570458 -644.67570205 -644.67569470 -644.67568105 -644.67566173 -644.67562397 -644.67548945 + ********************************************************************************************************************************** + Variable memory released diff --git a/kml-molpro-2012.1/hf/aspirin.xml b/kml-molpro-2012.1/hf/aspirin.xml new file mode 100644 index 0000000..b266535 --- /dev/null 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***,aspirin qmspeedtest

+

gprint,basis,orbital

+

basis=6-31g

+

geomtyp=xyz

+

geometry={

+

C, 2.056390000, -0.165430000, 0.397270000

+

C, 0.688900000, 2.028540000, -0.648160000

+

C, 2.740710000, 1.023270000, 0.125330000

+

C, 2.057340000, 2.117820000, -0.400160000

+

C, -3.593960000, 1.032090000, 0.045890000

+

C, 0.677380000, -0.275070000, 0.150970000

+

C, 0.002740000, 0.842340000, -0.358870000

+

O, 0.632930000, -2.545260000, 0.933600000

+

O, -1.764520000, 1.432520000, 1.565710000

+

O, -1.248940000, -1.684110000, 0.129750000

+

C, 0.052780000, -1.588810000, 0.449580000

+

C, -2.151990000, 1.128410000, 0.445130000

+

O, -1.361670000, 0.828320000, -0.658250000

+

H, -1.476520000, -2.601110000, 0.392320000

+

H, 2.609480000, -1.011730000, 0.802840000

+

H, 0.157080000, 2.882660000, -1.058230000

+

H, 3.807770000, 1.091260000, 0.323640000

+

H, 2.590440000, 3.040810000, -0.614050000

+

H, -3.816400000, 0.020490000, -0.302870000

+

H, -4.224800000, 1.245910000, 0.914400000

+

H, -3.812960000, 1.765760000, -0.733320000

+

}

+

optg,procedure=runhf

+

runhf={hf}

+ + diff --git a/kml-nwchem-6.3-2013-05-28/b3lyp/.gitignore b/kml-nwchem-6.3-2013-05-28/b3lyp/.gitignore new file mode 100644 index 0000000..579f127 --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/b3lyp/.gitignore @@ -0,0 +1 @@ +molecule* diff --git a/kml-nwchem-6.3-2013-05-28/b3lyp/aspirin.nw b/kml-nwchem-6.3-2013-05-28/b3lyp/aspirin.nw new file mode 100644 index 0000000..a66443f --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/b3lyp/aspirin.nw @@ -0,0 +1,42 @@ +start molecule + +title "aspirin" +charge 0 + +geometry units angstroms print xyz autosym + C 2.05639 -0.16543 0.39727 + C 0.68890 2.02854 -0.64816 + C 2.74071 1.02327 0.12533 + C 2.05734 2.11782 -0.40016 + C -3.59396 1.03209 0.04589 + C 0.67738 -0.27507 0.15097 + C 0.00274 0.84234 -0.35887 + O 0.63293 -2.54526 0.93360 + O -1.76452 1.43252 1.56571 + O -1.24894 -1.68411 0.12975 + C 0.05278 -1.58881 0.44958 + C -2.15199 1.12841 0.44513 + O -1.36167 0.82832 -0.65825 + H -1.47652 -2.60111 0.39232 + H 2.60948 -1.01173 0.80284 + H 0.15708 2.88266 -1.05823 + H 3.80777 1.09126 0.32364 + H 2.59044 3.04081 -0.61405 + H -3.81640 0.02049 -0.30287 + H -4.22480 1.24591 0.91440 + H -3.81296 1.76576 -0.73332 +end + +basis + * library 6-31G +end + +dft + xc b3lyp + mult 1 +end +driver + maxiter 10000 +end + +task dft optimize diff --git a/kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out b/kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out new file mode 100644 index 0000000..7ea4291 --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out @@ -0,0 +1,35109 @@ + argument 1 = aspirin.nw + argument 2 = -scr + argument 3 = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = wn447 + program = /usr/local/nwchem/gcc-4.8.1/6.3/bin/nwchem + date = Sun Jan 5 18:52:31 2014 + + compiled = Wed_Oct_09_11:35:07_2013 + source = /home/franek/aplikacje/old/nwchem-6.3-src.2013-05-28 + nwchem branch = 6.3 + nwchem revision = 24277 + ga revision = 10379 + input = aspirin.nw + prefix = molecule. + data base = /home/langner/qmspeedtest/kml-nwchem-6.1/b3lyp/molecule.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/langner/qmspeedtest/kml-nwchem-6.1/b3lyp + 0 scratch = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova + + + + + NWChem Input Module + ------------------- + + + aspirin + ------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.39830 + 2 Stretch 1 6 1.40512 + 3 Stretch 1 15 1.08932 + 4 Stretch 2 4 1.39359 + 5 Stretch 2 7 1.40056 + 6 Stretch 2 16 1.08651 + 7 Stretch 3 4 1.39326 + 8 Stretch 3 17 1.08746 + 9 Stretch 4 18 1.08713 + 10 Stretch 5 12 1.49932 + 11 Stretch 5 19 1.09291 + 12 Stretch 5 20 1.09453 + 13 Stretch 5 21 1.09243 + 14 Stretch 6 7 1.40131 + 15 Stretch 6 11 1.48499 + 16 Stretch 7 13 1.39694 + 17 Stretch 8 11 1.21887 + 18 Stretch 9 12 1.22406 + 19 Stretch 10 11 1.34382 + 20 Stretch 10 14 0.98062 + 21 Stretch 12 13 1.39000 + 22 Bend 1 3 4 120.07641 + 23 Bend 1 3 17 119.86100 + 24 Bend 1 6 7 118.29708 + 25 Bend 1 6 11 116.52421 + 26 Bend 2 4 3 119.89551 + 27 Bend 2 4 18 120.05964 + 28 Bend 2 7 6 120.97359 + 29 Bend 2 7 13 116.27901 + 30 Bend 3 1 6 120.83337 + 31 Bend 3 1 15 118.97138 + 32 Bend 3 4 18 120.04468 + 33 Bend 4 2 7 119.90586 + 34 Bend 4 2 16 119.83089 + 35 Bend 4 3 17 120.06254 + 36 Bend 5 12 9 124.34470 + 37 Bend 5 12 13 108.75879 + 38 Bend 6 1 15 120.19508 + 39 Bend 6 7 13 122.69678 + 40 Bend 6 11 8 125.01994 + 41 Bend 6 11 10 114.98063 + 42 Bend 7 2 16 120.26155 + 43 Bend 7 6 11 125.17733 + 44 Bend 7 13 12 112.52262 + 45 Bend 8 11 10 119.99502 + 46 Bend 9 12 13 126.89496 + 47 Bend 11 10 14 103.14379 + 48 Bend 12 5 19 109.88800 + 49 Bend 12 5 20 109.29726 + 50 Bend 12 5 21 109.85201 + 51 Bend 19 5 20 108.46529 + 52 Bend 19 5 21 110.68393 + 53 Bend 20 5 21 108.61756 + 54 Torsion 1 3 4 2 0.32538 + 55 Torsion 1 3 4 18 -179.82507 + 56 Torsion 1 6 7 2 1.58226 + 57 Torsion 1 6 7 13 178.89757 + 58 Torsion 1 6 11 8 2.95360 + 59 Torsion 1 6 11 10 -176.27860 + 60 Torsion 2 4 3 17 -179.75449 + 61 Torsion 2 7 6 11 -177.97329 + 62 Torsion 2 7 13 12 -96.24341 + 63 Torsion 3 1 6 7 -0.75741 + 64 Torsion 3 1 6 11 178.83657 + 65 Torsion 3 4 2 7 0.48892 + 66 Torsion 3 4 2 16 -179.98290 + 67 Torsion 4 2 7 6 -1.46663 + 68 Torsion 4 2 7 13 -178.94705 + 69 Torsion 4 3 1 6 -0.18514 + 70 Torsion 4 3 1 15 179.67085 + 71 Torsion 5 12 13 7 -177.58841 + 72 Torsion 6 1 3 17 179.89457 + 73 Torsion 6 7 2 16 179.00725 + 74 Torsion 6 7 13 12 86.32370 + 75 Torsion 6 11 10 14 179.86293 + 76 Torsion 7 2 4 18 -179.36060 + 77 Torsion 7 6 1 15 179.38837 + 78 Torsion 7 6 11 8 -177.48378 + 79 Torsion 7 6 11 10 3.28402 + 80 Torsion 7 13 12 9 2.85199 + 81 Torsion 8 11 10 14 0.58895 + 82 Torsion 9 12 5 19 -120.54640 + 83 Torsion 9 12 5 20 -1.62988 + 84 Torsion 9 12 5 21 117.45096 + 85 Torsion 11 6 1 15 -1.01765 + 86 Torsion 11 6 7 13 -0.65797 + 87 Torsion 13 7 2 16 1.52682 + 88 Torsion 13 12 5 19 59.88018 + 89 Torsion 13 12 5 20 178.79669 + 90 Torsion 13 12 5 21 -62.12247 + 91 Torsion 15 1 3 17 -0.24944 + 92 Torsion 16 2 4 18 0.16757 + 93 Torsion 17 3 4 18 0.09506 + + + XYZ format geometry + ------------------- + 21 + geometry + C -0.34403900 -2.27310618 0.26462859 + C 1.91336910 -0.79524910 -0.44000201 + C 0.91635871 -2.87856280 0.25609651 + C 2.04321909 -2.14031750 -0.09936595 + C 0.52922494 3.42867473 -0.19480781 + C -0.49484938 -0.91895040 -0.07869569 + C 0.65205858 -0.18697342 -0.41409530 + O -2.86935828 -1.00811368 0.27059724 + O 0.75615091 1.70622218 1.47812661 + O -1.99692488 0.89375558 -0.47165751 + C -1.87892965 -0.38109071 -0.06337777 + C 0.64246342 2.01785472 0.29987547 + O 0.60584838 1.15733227 -0.79111839 + H -2.95963675 1.06408861 -0.39551839 + H -1.21358169 -2.86856406 0.54020923 + H 2.79279732 -0.22060266 -0.71730755 + H 1.01509436 -3.92729287 0.52625027 + H 3.02250511 -2.61230183 -0.10857311 + H -0.41157687 3.55865400 -0.73558965 + H 0.53552993 4.11306795 0.65933145 + H 1.37988476 3.66570406 -0.83792200 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.64241 | 1.39830 + 4 C | 2 C | 2.63351 | 1.39359 + 4 C | 3 C | 2.63288 | 1.39326 + 6 C | 1 C | 2.65529 | 1.40512 + 7 C | 2 C | 2.64668 | 1.40056 + 7 C | 6 C | 2.64810 | 1.40131 + 11 C | 6 C | 2.80623 | 1.48499 + 11 C | 8 O | 2.30333 | 1.21887 + 11 C | 10 O | 2.53945 | 1.34382 + 12 C | 5 C | 2.83330 | 1.49932 + 12 C | 9 O | 2.31313 | 1.22406 + 13 O | 7 C | 2.63983 | 1.39694 + 13 O | 12 C | 2.62672 | 1.39000 + 14 H | 10 O | 1.85311 | 0.98062 + 15 H | 1 C | 2.05852 | 1.08932 + 16 H | 2 C | 2.05321 | 1.08651 + 17 H | 3 C | 2.05500 | 1.08746 + 18 H | 4 C | 2.05438 | 1.08713 + 19 H | 5 C | 2.06530 | 1.09291 + 20 H | 5 C | 2.06835 | 1.09453 + 21 H | 5 C | 2.06439 | 1.09243 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 120.83 + 3 C | 1 C | 15 H | 118.97 + 6 C | 1 C | 15 H | 120.20 + 4 C | 2 C | 7 C | 119.91 + 4 C | 2 C | 16 H | 119.83 + 7 C | 2 C | 16 H | 120.26 + 1 C | 3 C | 4 C | 120.08 + 1 C | 3 C | 17 H | 119.86 + 4 C | 3 C | 17 H | 120.06 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 120.06 + 3 C | 4 C | 18 H | 120.04 + 12 C | 5 C | 19 H | 109.89 + 12 C | 5 C | 20 H | 109.30 + 12 C | 5 C | 21 H | 109.85 + 19 H | 5 C | 20 H | 108.47 + 19 H | 5 C | 21 H | 110.68 + 20 H | 5 C | 21 H | 108.62 + 1 C | 6 C | 7 C | 118.30 + 1 C | 6 C | 11 C | 116.52 + 7 C | 6 C | 11 C | 125.18 + 2 C | 7 C | 6 C | 120.97 + 2 C | 7 C | 13 O | 116.28 + 6 C | 7 C | 13 O | 122.70 + 11 C | 10 O | 14 H | 103.14 + 6 C | 11 C | 8 O | 125.02 + 6 C | 11 C | 10 O | 114.98 + 8 O | 11 C | 10 O | 120.00 + 5 C | 12 C | 9 O | 124.34 + 5 C | 12 C | 13 O | 108.76 + 9 O | 12 C | 13 O | 126.89 + 7 C | 13 O | 12 C | 112.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + aspirin + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = **** + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -641.94555658 + + Non-variational initial energy + ------------------------------ + + Total energy = -649.422666 + 1-e energy = -2429.841184 + 2-e energy = 997.757296 + HOMO = -0.261001 + LUMO = -0.026177 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.1060505406 -1.43D+03 3.14D-02 2.95D+00 20.6 + d= 0,ls=0.0,diis 2 -647.0827332016 1.02D+00 2.30D-02 1.36D+01 25.6 + d= 0,ls=0.0,diis 3 -648.4294772171 -1.35D+00 5.62D-03 5.60D-01 30.6 + d= 0,ls=0.0,diis 4 -648.4684819450 -3.90D-02 2.02D-03 1.89D-01 35.6 + d= 0,ls=0.0,diis 5 -648.4860165534 -1.75D-02 5.33D-04 5.32D-03 41.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -648.4864879725 -4.71D-04 2.13D-04 8.27D-04 47.1 + d= 0,ls=0.0,diis 7 -648.4865758454 -8.79D-05 2.07D-04 1.35D-04 52.9 + d= 0,ls=0.0,diis 8 -648.4865225059 5.33D-05 1.40D-04 6.54D-04 58.7 + d= 0,ls=0.0,diis 9 -648.4865903877 -6.79D-05 1.68D-05 5.34D-06 64.4 + d= 0,ls=0.0,diis 10 -648.4865909598 -5.72D-07 4.28D-06 3.19D-07 70.1 + + + Total DFT energy = -648.486590959796 + One electron energy = -2436.358816151403 + Coulomb energy = 1091.390391167225 + Exchange-Corr. energy = -86.179387751572 + Nuclear repulsion energy = 782.661221775955 + + Numeric. integr. density = 93.999966176192 + + Total iterative time = 67.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019350D+01 + MO Center= 5.3D-01, 3.4D+00, -1.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995342 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.145792D+00 + MO Center= -2.1D+00, 2.2D-01, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.356150 10 O s 83 0.332977 10 O s + 92 0.239078 11 C s 65 0.217191 8 O s + 69 0.191578 8 O s 82 -0.153819 10 O s + + Vector 15 Occ=2.000000D+00 E=-1.129974D+00 + MO Center= 4.8D-01, 1.2D+00, -9.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.394964 13 O s 110 0.343263 13 O s + 101 0.214356 12 C s 74 0.198303 9 O s + 78 0.187859 9 O s 109 -0.160640 13 O s + + Vector 16 Occ=2.000000D+00 E=-1.049699D+00 + MO Center= 6.3D-01, 1.5D+00, 6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.372164 9 O s 78 0.368485 9 O s + 114 -0.307622 13 O s 110 -0.240264 13 O s + 104 0.225452 12 C pz 73 -0.168764 9 O s + 77 -0.151805 9 O pz + + Vector 17 Occ=2.000000D+00 E=-1.041290D+00 + MO Center= -2.3D+00, -2.5D-01, -2.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.375188 8 O s 65 0.354539 8 O s + 87 -0.343117 10 O s 83 -0.286757 10 O s + 94 -0.187257 11 C py 64 -0.162563 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.834996D-01 + MO Center= 6.2D-01, -1.3D+00, -9.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.204931 6 C s 2 0.178882 1 C s + 56 0.174338 7 C s 11 0.167784 2 C s + 29 0.167483 4 C s 20 0.166066 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.939838D-01 + MO Center= 5.6D-01, -9.2D-01, -1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.232750 4 C s 47 -0.230201 6 C s + 33 0.165331 4 C s 20 0.163727 3 C s + + Vector 20 Occ=2.000000D+00 E=-7.848122D-01 + MO Center= 5.4D-01, 1.8D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195675 1 C s 11 -0.185743 2 C s + 38 0.183663 5 C s 42 0.159948 5 C s + 56 -0.155186 7 C s 112 0.151566 13 O py + + Vector 21 Occ=2.000000D+00 E=-7.482095D-01 + MO Center= 6.6D-01, 8.0D-01, -7.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262869 5 C s 42 0.240750 5 C s + 20 -0.181898 3 C s 11 0.157767 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836198D-01 + MO Center= -3.2D-01, -5.4D-01, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208131 11 C s 29 0.190728 4 C s + 84 0.188506 10 O px 96 0.175542 11 C s + 85 -0.158822 10 O py 93 0.152993 11 C px + + Vector 23 Occ=2.000000D+00 E=-6.485709D-01 + MO Center= 5.9D-01, -7.0D-02, -2.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.262512 13 O py 20 -0.170143 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.142049D-01 + MO Center= 2.9D-02, -6.6D-01, -2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209235 7 C px 85 -0.177352 10 O py + 48 -0.163305 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.911291D-01 + MO Center= 9.3D-02, -2.8D-01, -2.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.186720 13 O py 85 0.181710 10 O py + 58 0.172331 7 C py 94 -0.171968 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.330774D-01 + MO Center= 8.0D-02, -1.0D+00, -3.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195604 11 C py 13 0.185133 2 C py + 22 -0.183580 3 C py 85 0.180578 10 O py + 114 -0.162127 13 O s 48 -0.156549 6 C px + 124 0.155286 17 H s + + Vector 27 Occ=2.000000D+00 E=-5.134475D-01 + MO Center= 2.3D-01, -6.8D-01, -6.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.215887 8 O s 57 -0.187242 7 C px + 111 -0.180905 13 O px 4 -0.173113 1 C py + 30 0.170997 4 C px 12 0.160350 2 C px + 49 0.158133 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.977459D-01 + MO Center= 5.2D-01, 2.2D+00, 8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.302926 12 C py 40 -0.232445 5 C py + 76 0.226042 9 O py 113 -0.201434 13 O pz + 42 -0.174888 5 C s 41 0.167735 5 C pz + 107 0.165720 12 C py 105 0.158320 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.931511D-01 + MO Center= 2.1D-01, -8.1D-02, -1.1D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.211600 9 O s 30 -0.186995 4 C px + 97 0.173025 11 C px 85 0.166663 10 O py + 77 0.161514 9 O pz 93 0.154871 11 C px + 113 -0.151163 13 O pz 126 -0.151143 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.800065D-01 + MO Center= 4.3D-01, 2.1D-01, 1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.266601 9 O s 77 0.208326 9 O pz + 51 0.196328 6 C s 22 -0.167305 3 C py + 112 0.160017 13 O py 113 -0.152920 13 O pz + 30 0.151032 4 C px + + Vector 31 Occ=2.000000D+00 E=-4.757342D-01 + MO Center= -1.3D+00, -3.8D-01, -6.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.295710 8 O s 84 0.234334 10 O px + 66 -0.223894 8 O px 87 0.208185 10 O s + 67 -0.198276 8 O py 65 0.176607 8 O s + 92 -0.165000 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.656945D-01 + MO Center= -1.3D+00, 7.9D-02, -2.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.296164 10 O pz 95 0.294226 11 C pz + 68 0.235047 8 O pz 90 0.185569 10 O pz + 99 0.163834 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.609488D-01 + MO Center= 3.0D-01, 9.6D-01, -2.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.260174 5 C px 102 0.216349 12 C px + 3 0.156633 1 C px 75 0.155273 9 O px + + Vector 34 Occ=2.000000D+00 E=-4.517609D-01 + MO Center= 6.0D-01, -1.1D+00, -4.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243580 1 C py 12 0.234991 2 C px + 122 0.200090 16 H s 13 0.185405 2 C py + 120 -0.183433 15 H s 3 0.178000 1 C px + 49 -0.160946 6 C py 123 0.154311 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.136689D-01 + MO Center= -4.0D-01, 9.7D-01, -9.0D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.251909 5 C pz 66 -0.238315 8 O px + 84 -0.188841 10 O px 130 0.177363 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.104578D-01 + MO Center= 4.5D-01, 9.3D-01, 2.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.314689 9 O pz 41 0.208581 5 C pz + 104 -0.203305 12 C pz 113 0.184216 13 O pz + 81 0.176926 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.070390D-01 + MO Center= -2.8D-01, 1.1D+00, -3.1D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.213336 5 C py 84 0.194611 10 O px + 41 0.192827 5 C pz 66 0.188075 8 O px + 130 0.184526 20 H s 22 -0.160367 3 C py + 131 0.150554 20 H s + + Vector 38 Occ=2.000000D+00 E=-3.963876D-01 + MO Center= 6.9D-01, 8.0D-01, -1.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.264940 5 C px 111 -0.257082 13 O px + 21 0.209199 3 C px 3 -0.185291 1 C px + 30 -0.178166 4 C px 115 -0.153812 13 O px + 75 -0.152325 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.823548D-01 + MO Center= 7.0D-01, -1.2D+00, -1.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213771 4 C py 23 0.197250 3 C pz + 14 0.187758 2 C pz 4 0.185739 1 C py + 50 0.172278 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.722131D-01 + MO Center= 4.9D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.268255 9 O px 21 0.204431 3 C px + 30 -0.196346 4 C px 3 -0.191498 1 C px + 57 -0.187596 7 C px 102 0.178577 12 C px + 79 0.171637 9 O px 12 0.151097 2 C px + + Vector 41 Occ=2.000000D+00 E=-3.685739D-01 + MO Center= 6.6D-01, -5.3D-01, -8.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.246726 13 O pz 32 -0.184915 4 C pz + 5 -0.180504 1 C pz 112 -0.174170 13 O py + 117 0.171467 13 O pz 22 -0.167913 3 C py + 13 -0.164613 2 C py 49 -0.161639 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.274044D-01 + MO Center= -2.1D+00, -2.5D-02, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.453121 10 O pz 68 -0.392345 8 O pz + 90 0.352416 10 O pz 72 -0.276435 8 O pz + 85 0.157194 10 O py + + Vector 43 Occ=2.000000D+00 E=-3.158676D-01 + MO Center= 5.9D-01, 9.7D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.491741 13 O px 115 0.363293 13 O px + 75 -0.357971 9 O px 79 -0.259933 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.908933D-01 + MO Center= -2.4D+00, -6.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.479288 8 O py 71 0.317430 8 O py + 66 -0.310576 8 O px 51 0.273860 6 C s + 85 0.227751 10 O py 98 0.219286 11 C py + 89 0.212824 10 O py 87 -0.203537 10 O s + 52 -0.199599 6 C px 70 -0.191084 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.840964D-01 + MO Center= 5.8D-01, 1.6D+00, 9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.568309 9 O py 80 0.370589 9 O py + 42 -0.234985 5 C s 114 0.218648 13 O s + 117 0.190920 13 O pz 113 0.182565 13 O pz + 107 0.167859 12 C py 40 0.158516 5 C py + + Vector 46 Occ=2.000000D+00 E=-2.754855D-01 + MO Center= 4.0D-01, -1.4D+00, -5.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.326301 6 C pz 32 0.296930 4 C pz + 54 -0.237343 6 C pz 14 0.215382 2 C pz + 36 0.209916 4 C pz 5 -0.204759 1 C pz + 68 0.204341 8 O pz 72 0.150549 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.654797D-01 + MO Center= 7.7D-01, -1.3D+00, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.308551 7 C pz 23 0.299628 3 C pz + 14 -0.248539 2 C pz 5 0.236728 1 C pz + 27 0.216363 3 C pz 18 -0.187869 2 C pz + 113 0.182431 13 O pz 63 -0.180619 7 C pz + 9 0.170342 1 C pz + + Vector 48 Occ=0.000000D+00 E=-6.008789D-02 + MO Center= -4.1D-01, -1.1D+00, -5.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.321426 4 C pz 95 0.312402 11 C pz + 54 0.288158 6 C pz 32 0.274437 4 C pz + 9 -0.258693 1 C pz 68 -0.259713 8 O pz + 72 -0.253760 8 O pz 99 0.240278 11 C pz + 50 0.227701 6 C pz 59 -0.227454 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.950849D-02 + MO Center= 8.0D-01, -1.1D+00, -3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.395439 2 C pz 9 0.384807 1 C pz + 27 -0.368053 3 C pz 63 -0.343244 7 C pz + 59 -0.322246 7 C pz 14 0.302190 2 C pz + 5 0.294964 1 C pz 23 -0.278393 3 C pz + 105 0.174029 12 C s 62 -0.163781 7 C py + + Vector 50 Occ=0.000000D+00 E=-8.638074D-03 + MO Center= 6.5D-01, 1.7D+00, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.544836 12 C px 106 0.471353 12 C px + 79 -0.388487 9 O px 75 -0.383193 9 O px + 129 0.308964 19 H s 133 -0.304293 21 H s + 111 -0.222584 13 O px 61 -0.202489 7 C px + 15 0.198023 2 C s 51 -0.186210 6 C s + + Vector 51 Occ=0.000000D+00 E= 4.330082D-02 + MO Center= -3.4D-01, -1.1D+00, -4.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446389 4 C pz 95 -0.435070 11 C pz + 99 -0.424671 11 C pz 27 -0.334683 3 C pz + 18 -0.304114 2 C pz 54 0.303809 6 C pz + 32 0.283912 4 C pz 72 0.277058 8 O pz + 68 0.250422 8 O pz 50 0.243065 6 C pz + + Vector 52 Occ=0.000000D+00 E= 6.398872D-02 + MO Center= -2.6D+00, 8.6D-01, -3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.358887 14 H s 87 -0.787716 10 O s + 96 0.462625 11 C s 88 0.456713 10 O px + 52 0.438315 6 C px 60 -0.388549 7 C s + 42 -0.336178 5 C s 129 0.317164 19 H s + 51 -0.286149 6 C s 84 0.285712 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.491984D-02 + MO Center= 1.4D+00, -1.5D+00, -1.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.990276 18 H s 123 0.853148 16 H s + 33 -0.790100 4 C s 125 0.789740 17 H s + 24 -0.672255 3 C s 15 -0.555650 2 C s + 121 0.537142 15 H s 6 -0.477436 1 C s + 34 -0.394342 4 C px 42 0.389481 5 C s + + Vector 54 Occ=0.000000D+00 E= 1.103236D-01 + MO Center= 6.4D-01, 3.0D+00, -3.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.151102 5 C s 133 -1.203152 21 H s + 131 -0.900961 20 H s 129 -0.881022 19 H s + 105 -0.749720 12 C s 114 0.455717 13 O s + 123 -0.429663 16 H s 119 0.329370 14 H s + 16 0.326930 2 C px 44 0.302061 5 C py + + Vector 55 Occ=0.000000D+00 E= 1.316119D-01 + MO Center= 9.7D-01, -7.1D-01, 2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.210326 17 H s 24 -0.982638 3 C s + 123 -0.888625 16 H s 131 0.676890 20 H s + 45 -0.588229 5 C pz 133 -0.560037 21 H s + 121 0.550421 15 H s 26 0.546153 3 C py + 15 0.534372 2 C s 114 -0.474072 13 O s + + Vector 56 Occ=0.000000D+00 E= 1.389504D-01 + MO Center= 7.3D-01, -3.0D-01, -1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -0.968377 16 H s 121 0.941457 15 H s + 129 0.769460 19 H s 127 -0.749516 18 H s + 33 0.737144 4 C s 24 -0.684748 3 C s + 6 -0.664277 1 C s 15 0.648945 2 C s + 7 0.566429 1 C px 45 0.509384 5 C pz + + Vector 57 Occ=0.000000D+00 E= 1.511807D-01 + MO Center= 4.2D-01, -7.0D-01, 2.7D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.833965 12 C s 131 -0.616371 20 H s + 33 0.540047 4 C s 54 0.525758 6 C pz + 127 -0.516613 18 H s 44 0.482346 5 C py + 9 -0.476761 1 C pz 27 0.417205 3 C pz + 121 0.395518 15 H s 36 -0.383974 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.598182D-01 + MO Center= 7.9D-01, 6.8D-01, 1.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.285994 20 H s 6 -0.927911 1 C s + 127 -0.891840 18 H s 121 0.826067 15 H s + 45 -0.722491 5 C pz 15 -0.715445 2 C s + 123 0.700500 16 H s 33 0.627311 4 C s + 96 0.555457 11 C s 44 -0.524951 5 C py + + Vector 59 Occ=0.000000D+00 E= 1.675017D-01 + MO Center= 1.3D+00, 4.9D-01, -3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.203063 18 H s 129 1.066070 19 H s + 16 0.923937 2 C px 43 0.898096 5 C px + 123 -0.865262 16 H s 125 -0.839368 17 H s + 133 -0.842457 21 H s 34 -0.829437 4 C px + 33 -0.768932 4 C s 62 -0.613598 7 C py + + Vector 60 Occ=0.000000D+00 E= 1.751805D-01 + MO Center= 9.6D-01, 1.5D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 1.195197 21 H s 129 -1.110525 19 H s + 43 -1.044591 5 C px 123 -0.903566 16 H s + 127 0.792088 18 H s 125 -0.709735 17 H s + 16 0.685062 2 C px 34 -0.603710 4 C px + 26 -0.582806 3 C py 62 -0.562501 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.858463D-01 + MO Center= 1.8D-01, -1.2D+00, 2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.337891 15 H s 105 1.082638 12 C s + 125 -1.058659 17 H s 15 -0.916938 2 C s + 24 0.920884 3 C s 8 0.860126 1 C py + 60 0.857635 7 C s 26 -0.731381 3 C py + 35 0.685673 4 C py 52 -0.621988 6 C px + + Vector 62 Occ=0.000000D+00 E= 2.179200D-01 + MO Center= 1.6D-01, 6.0D-01, -1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.824846 12 C s 96 1.368907 11 C s + 15 0.853094 2 C s 6 0.809657 1 C s + 60 -0.766464 7 C s 52 0.665149 6 C px + 44 0.602332 5 C py 24 -0.562635 3 C s + 121 -0.535384 15 H s 78 -0.528567 9 O s + + Vector 63 Occ=0.000000D+00 E= 2.342583D-01 + MO Center= -4.8D-01, -3.3D-01, -1.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.988984 11 C s 33 -1.231920 4 C s + 60 1.170335 7 C s 51 -1.113818 6 C s + 24 0.892290 3 C s 105 -0.887007 12 C s + 69 -0.810869 8 O s 6 0.784221 1 C s + 42 0.676834 5 C s 17 -0.659337 2 C py + + Vector 64 Occ=0.000000D+00 E= 2.429189D-01 + MO Center= 2.3D-01, 1.1D+00, -1.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.710200 7 C s 42 1.590109 5 C s + 107 -1.329760 12 C py 44 -1.250912 5 C py + 105 -1.020653 12 C s 16 -0.779078 2 C px + 26 -0.642152 3 C py 33 0.614356 4 C s + 51 0.590660 6 C s 125 -0.589911 17 H s + + Vector 65 Occ=0.000000D+00 E= 2.614734D-01 + MO Center= 4.6D-02, 7.9D-01, -3.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.361489 12 C py 42 -1.226738 5 C s + 60 -1.042303 7 C s 44 0.959365 5 C py + 6 0.865279 1 C s 62 0.761275 7 C py + 16 -0.702663 2 C px 53 0.679389 6 C py + 123 0.630885 16 H s 78 0.601962 9 O s + + Vector 66 Occ=0.000000D+00 E= 2.845666D-01 + MO Center= -1.4D-01, -1.4D+00, 3.3D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.127020 4 C s 6 -1.513629 1 C s + 96 1.520826 11 C s 25 -1.447178 3 C px + 17 1.117501 2 C py 69 -1.095231 8 O s + 34 -1.008730 4 C px 97 -0.955631 11 C px + 51 0.767286 6 C s 7 -0.721285 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.169578D-01 + MO Center= 9.3D-01, -1.5D+00, 5.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.766966 3 C s 7 -1.536439 1 C px + 35 1.446005 4 C py 15 -1.379223 2 C s + 60 -1.318294 7 C s 53 1.144945 6 C py + 17 1.105010 2 C py 26 1.102228 3 C py + 34 0.990915 4 C px 8 0.950581 1 C py + + Vector 68 Occ=0.000000D+00 E= 3.200473D-01 + MO Center= 2.3D-01, -1.2D+00, -9.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.232601 2 C s 8 1.710912 1 C py + 53 1.583107 6 C py 51 -1.544863 6 C s + 6 1.469754 1 C s 97 -1.367026 11 C px + 60 -1.218732 7 C s 16 -1.131966 2 C px + 35 -1.112160 4 C py 69 -1.036585 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.464667D-01 + MO Center= 5.3D-01, 1.3D+00, 3.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.470464 12 C pz 78 -1.795860 9 O s + 60 1.522570 7 C s 51 1.352531 6 C s + 8 -0.873032 1 C py 116 0.798923 13 O py + 6 -0.776872 1 C s 53 -0.766207 6 C py + 45 -0.753428 5 C pz 17 -0.716275 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.622913D-01 + MO Center= -3.3D-01, -4.7D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.686326 6 C s 97 -1.887066 11 C px + 33 -1.590697 4 C s 17 -1.445141 2 C py + 52 -1.449527 6 C px 96 -1.236043 11 C s + 61 1.087516 7 C px 35 -0.758965 4 C py + 98 0.748087 11 C py 53 0.738512 6 C py + + Vector 71 Occ=0.000000D+00 E= 3.936242D-01 + MO Center= -1.5D-02, -1.1D+00, -5.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.380297 6 C s 6 2.278162 1 C s + 60 -2.163134 7 C s 25 2.011603 3 C px + 69 -1.466379 8 O s 97 -1.387930 11 C px + 98 -1.376719 11 C py 53 1.303869 6 C py + 61 1.271663 7 C px 35 1.133294 4 C py + + Vector 72 Occ=0.000000D+00 E= 4.914295D-01 + MO Center= -8.4D-02, -9.6D-01, -2.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.931813 1 C s 15 -1.811850 2 C s + 33 1.599166 4 C s 53 1.594399 6 C py + 24 -1.523630 3 C s 62 -1.243318 7 C py + 8 1.187981 1 C py 16 1.144835 2 C px + 34 -1.148472 4 C px 26 -1.106086 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.985324D-01 + MO Center= -1.5D-01, 1.7D-01, 8.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.107242 6 C py 61 2.092888 7 C px + 8 1.651151 1 C py 16 1.469980 2 C px + 6 1.449480 1 C s 34 -1.397472 4 C px + 15 -1.321074 2 C s 24 -1.287067 3 C s + 25 -1.119468 3 C px 33 1.084322 4 C s + + Vector 74 Occ=0.000000D+00 E= 5.083853D-01 + MO Center= 7.8D-01, -7.0D-01, -6.5D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.483832 1 C s 53 2.326255 6 C py + 15 -2.259148 2 C s 24 -1.982216 3 C s + 33 1.980396 4 C s 34 -1.836541 4 C px + 8 1.766982 1 C py 16 1.676203 2 C px + 61 1.667685 7 C px 26 -1.595608 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04314512 y = -0.02902200 z = 0.01110773 + + moments of inertia (a.u.) + ------------------ + 2352.901860332041 -0.000000000000 -0.000000000001 + -0.000000000000 1663.594209381265 -0.000000000000 + -0.000000000001 -0.000000000000 3584.992328006921 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.607608 0.303804 0.303804 0.000000 + 1 0 1 0 0.162229 0.081114 0.081114 0.000000 + 1 0 0 1 -0.710799 -0.355400 -0.355400 0.000000 + + 2 2 0 0 -51.841739 -415.092864 -415.092864 778.343988 + 2 1 1 0 -6.237922 2.453179 2.453179 -11.144281 + 2 1 0 1 -0.303289 1.445313 1.445313 -3.193915 + 2 0 2 0 -45.777175 -623.388163 -623.388163 1200.999151 + 2 0 1 1 -2.476393 4.594201 4.594201 -11.664794 + 2 0 0 2 -60.289231 -86.697094 -86.697094 113.104957 + + + Parallel integral file used 513 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.650139 -4.295548 0.500076 -0.004813 0.008975 -0.001550 + 2 C 3.615743 -1.502803 -0.831483 0.000548 -0.000512 -0.000833 + 3 C 1.731667 -5.439695 0.483952 0.006635 0.004270 -0.002353 + 4 C 3.861124 -4.044614 -0.187774 -0.004476 0.000959 0.000818 + 5 C 1.000090 6.479256 -0.368133 0.000381 -0.005601 -0.007618 + 6 C -0.935130 -1.736564 -0.148713 0.008240 0.002403 -0.001506 + 7 C 1.232212 -0.353329 -0.782527 -0.012601 0.022836 0.010256 + 8 O -5.422301 -1.905059 0.511355 0.026446 0.022613 -0.010604 + 9 O 1.428918 3.224292 2.793254 -0.000293 0.014259 -0.000177 + 10 O -3.773641 1.688953 -0.891303 0.008233 -0.023152 0.004973 + 11 C -3.550662 -0.720157 -0.119767 -0.039060 0.010844 0.001307 + 12 C 1.214080 3.813192 0.566682 0.003594 -0.039553 0.003137 + 13 O 1.144887 2.187041 -1.494997 -0.001437 0.003269 -0.011782 + 14 H -5.592902 2.010836 -0.747421 0.004019 -0.012329 0.003635 + 15 H -2.293337 -5.420800 1.020847 -0.000443 -0.006181 0.001843 + 16 H 5.277622 -0.416879 -1.355515 0.003844 -0.001817 -0.000158 + 17 H 1.918250 -7.421507 0.994469 0.000812 -0.001956 0.000451 + 18 H 5.711706 -4.936535 -0.205173 0.001091 -0.001264 0.000346 + 19 H -0.777768 6.724881 -1.390063 -0.002007 0.000648 0.004279 + 20 H 1.012005 7.772571 1.245956 -0.000701 0.002108 0.001019 + 21 H 2.607604 6.927176 -1.583443 0.001989 -0.000820 0.004518 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.95 | + ---------------------------------------- + | WALL | 0.07 | 15.95 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 105.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39830 0.00356 + 2 Stretch 1 6 1.40512 -0.00159 + 3 Stretch 1 15 1.08932 0.00420 + 4 Stretch 2 4 1.39359 -0.00330 + 5 Stretch 2 7 1.40056 0.00421 + 6 Stretch 2 16 1.08651 0.00219 + 7 Stretch 3 4 1.39326 -0.00572 + 8 Stretch 3 17 1.08746 0.00207 + 9 Stretch 4 18 1.08713 0.00153 + 10 Stretch 5 12 1.49932 -0.00415 + 11 Stretch 5 19 1.09291 -0.00031 + 12 Stretch 5 20 1.09453 0.00211 + 13 Stretch 5 21 1.09243 -0.00129 + 14 Stretch 6 7 1.40131 -0.00631 + 15 Stretch 6 11 1.48499 -0.00040 + 16 Stretch 7 13 1.39694 -0.02299 + 17 Stretch 8 11 1.21887 -0.03603 + 18 Stretch 9 12 1.22406 -0.00383 + 19 Stretch 10 11 1.34382 -0.03735 + 20 Stretch 10 14 0.98062 -0.00580 + 21 Stretch 12 13 1.39000 -0.01379 + 22 Bend 1 3 4 120.07641 0.00097 + 23 Bend 1 3 17 119.86100 -0.00014 + 24 Bend 1 6 7 118.29708 -0.00000 + 25 Bend 1 6 11 116.52421 0.00202 + 26 Bend 2 4 3 119.89551 0.00017 + 27 Bend 2 4 18 120.05964 0.00032 + 28 Bend 2 7 6 120.97359 0.00063 + 29 Bend 2 7 13 116.27901 -0.00140 + 30 Bend 3 1 6 120.83337 -0.00129 + 31 Bend 3 1 15 118.97138 -0.00203 + 32 Bend 3 4 18 120.04468 -0.00049 + 33 Bend 4 2 7 119.90586 -0.00049 + 34 Bend 4 2 16 119.83089 -0.00174 + 35 Bend 4 3 17 120.06254 -0.00083 + 36 Bend 5 12 9 124.34470 -0.00615 + 37 Bend 5 12 13 108.75879 -0.00451 + 38 Bend 6 1 15 120.19508 0.00332 + 39 Bend 6 7 13 122.69678 0.00078 + 40 Bend 6 11 8 125.01994 0.00426 + 41 Bend 6 11 10 114.98063 -0.00241 + 42 Bend 7 2 16 120.26155 0.00223 + 43 Bend 7 6 11 125.17733 -0.00202 + 44 Bend 7 13 12 112.52262 -0.02108 + 45 Bend 8 11 10 119.99502 -0.00186 + 46 Bend 9 12 13 126.89496 0.01066 + 47 Bend 11 10 14 103.14379 -0.01192 + 48 Bend 12 5 19 109.88800 0.00006 + 49 Bend 12 5 20 109.29726 0.00039 + 50 Bend 12 5 21 109.85201 -0.00128 + 51 Bend 19 5 20 108.46529 -0.00111 + 52 Bend 19 5 21 110.68393 0.00236 + 53 Bend 20 5 21 108.61756 -0.00044 + 54 Torsion 1 3 4 2 0.32538 0.00004 + 55 Torsion 1 3 4 18 -179.82507 -0.00003 + 56 Torsion 1 6 7 2 1.58226 0.00034 + 57 Torsion 1 6 7 13 178.89757 0.00059 + 58 Torsion 1 6 11 8 2.95360 0.00035 + 59 Torsion 1 6 11 10 -176.27860 0.00087 + 60 Torsion 2 4 3 17 -179.75449 -0.00000 + 61 Torsion 2 7 6 11 -177.97329 0.00060 + 62 Torsion 2 7 13 12 -96.24341 0.00131 + 63 Torsion 3 1 6 7 -0.75741 -0.00020 + 64 Torsion 3 1 6 11 178.83657 -0.00045 + 65 Torsion 3 4 2 7 0.48892 0.00008 + 66 Torsion 3 4 2 16 -179.98290 -0.00019 + 67 Torsion 4 2 7 6 -1.46663 -0.00033 + 68 Torsion 4 2 7 13 -178.94705 -0.00062 + 69 Torsion 4 3 1 6 -0.18514 -0.00004 + 70 Torsion 4 3 1 15 179.67085 -0.00016 + 71 Torsion 5 12 13 7 -177.58841 0.00010 + 72 Torsion 6 1 3 17 179.89457 0.00001 + 73 Torsion 6 7 2 16 179.00725 -0.00004 + 74 Torsion 6 7 13 12 86.32370 0.00102 + 75 Torsion 6 11 10 14 179.86293 -0.00018 + 76 Torsion 7 2 4 18 -179.36060 0.00015 + 77 Torsion 7 6 1 15 179.38837 -0.00007 + 78 Torsion 7 6 11 8 -177.48378 0.00009 + 79 Torsion 7 6 11 10 3.28402 0.00061 + 80 Torsion 7 13 12 9 2.85199 0.00027 + 81 Torsion 8 11 10 14 0.58895 0.00026 + 82 Torsion 9 12 5 19 -120.54640 0.00099 + 83 Torsion 9 12 5 20 -1.62988 -0.00009 + 84 Torsion 9 12 5 21 117.45096 -0.00115 + 85 Torsion 11 6 1 15 -1.01765 -0.00032 + 86 Torsion 11 6 7 13 -0.65797 0.00085 + 87 Torsion 13 7 2 16 1.52682 -0.00033 + 88 Torsion 13 12 5 19 59.88018 0.00107 + 89 Torsion 13 12 5 20 178.79669 -0.00001 + 90 Torsion 13 12 5 21 -62.12247 -0.00108 + 91 Torsion 15 1 3 17 -0.24944 -0.00011 + 92 Torsion 16 2 4 18 0.16757 -0.00012 + 93 Torsion 17 3 4 18 0.09506 -0.00007 + + Restricting large step in mode 27 eval= 6.1D-02 step= 3.5D-01 new= 3.0D-01 + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 101.7 + Time prior to 1st pass: 101.7 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.893D+06 #integrals = 2.153D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4729756719 -1.42D+03 3.56D-03 8.57D-02 120.0 + d= 0,ls=0.0,diis 2 -648.4930582535 -2.01D-02 8.60D-04 4.09D-03 125.6 + d= 0,ls=0.0,diis 3 -648.4929061249 1.52D-04 5.54D-04 6.72D-03 131.2 + d= 0,ls=0.0,diis 4 -648.4935621271 -6.56D-04 1.61D-04 8.12D-04 136.9 + d= 0,ls=0.0,diis 5 -648.4936440126 -8.19D-05 4.64D-05 4.21D-05 142.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -648.4936476451 -3.63D-06 1.68D-05 1.00D-05 148.2 + d= 0,ls=0.0,diis 7 -648.4936486759 -1.03D-06 1.31D-05 6.15D-07 153.9 + d= 0,ls=0.0,diis 8 -648.4936484756 2.00D-07 8.57D-06 2.66D-06 159.5 + + + Total DFT energy = -648.493648475572 + One electron energy = -2413.625939760626 + Coulomb energy = 1080.121323286090 + Exchange-Corr. energy = -86.078479279346 + Nuclear repulsion energy = 771.089447278310 + + Numeric. integr. density = 93.999999743256 + + Total iterative time = 57.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.020126D+01 + MO Center= 5.3D-01, 3.5D+00, -2.6D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.114327D+00 + MO Center= -8.8D-01, 7.6D-01, 1.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.271660 10 O s 114 0.257264 13 O s + 83 0.255091 10 O s 110 0.220911 13 O s + 92 0.172465 11 C s 74 0.167186 9 O s + 78 0.164209 9 O s 65 0.161108 8 O s + 101 0.156980 12 C s 69 0.152886 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.108017D+00 + MO Center= -7.1D-01, 8.6D-01, 9.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.256124 10 O s 114 -0.249642 13 O s + 83 0.234942 10 O s 110 -0.228154 13 O s + 74 -0.194633 9 O s 78 -0.190103 9 O s + 101 -0.176930 12 C s 65 0.164194 8 O s + 92 0.164806 11 C s + + Vector 16 Occ=2.000000D+00 E=-1.034769D+00 + MO Center= 6.3D-01, 1.5D+00, 4.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.367946 13 O s 74 0.339265 9 O s + 78 0.334607 9 O s 110 -0.295026 13 O s + 104 0.215865 12 C pz 73 -0.153391 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.023480D+00 + MO Center= -2.4D+00, -3.2D-01, 1.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.382458 8 O s 65 0.354444 8 O s + 87 -0.345155 10 O s 83 -0.291707 10 O s + 94 -0.183369 11 C py 64 -0.162266 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.829406D-01 + MO Center= 6.4D-01, -1.4D+00, -8.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201571 6 C s 2 0.180056 1 C s + 56 0.172663 7 C s 11 0.169561 2 C s + 20 0.167235 3 C s 29 0.167900 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.914723D-01 + MO Center= 5.6D-01, -9.7D-01, -9.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.235010 6 C s 29 0.233346 4 C s + 33 0.166559 4 C s 20 0.159714 3 C s + 51 -0.159826 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.841879D-01 + MO Center= 5.7D-01, 1.8D-01, -1.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197322 1 C s 11 -0.188417 2 C s + 38 0.187977 5 C s 42 0.170501 5 C s + 56 -0.156215 7 C s + + Vector 21 Occ=2.000000D+00 E=-7.521763D-01 + MO Center= 6.6D-01, 9.5D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269710 5 C s 42 0.248718 5 C s + 20 -0.179364 3 C s + + Vector 22 Occ=2.000000D+00 E=-6.812155D-01 + MO Center= -2.8D-01, -6.4D-01, -1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.213922 11 C s 29 0.191967 4 C s + 96 0.176070 11 C s 84 0.169770 10 O px + 85 -0.157566 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.475569D-01 + MO Center= 5.6D-01, -2.3D-01, -1.6D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.255940 13 O py 20 -0.173232 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.121470D-01 + MO Center= 1.2D-02, -7.2D-01, -1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209064 7 C px 85 -0.184455 10 O py + 48 -0.161279 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.903216D-01 + MO Center= 1.3D-01, -2.4D-01, -1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.201404 13 O py 58 0.187350 7 C py + 85 0.176357 10 O py 94 -0.162733 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.323759D-01 + MO Center= 9.9D-02, -1.1D+00, -1.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.194849 3 C py 94 -0.189788 11 C py + 13 0.184447 2 C py 85 0.179059 10 O py + 124 0.161028 17 H s 48 -0.153917 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.080588D-01 + MO Center= 3.6D-01, -7.7D-01, -6.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.206327 4 C px 57 -0.203482 7 C px + 69 0.196000 8 O s 4 -0.162922 1 C py + 12 0.161948 2 C px 111 -0.150454 13 O px + + Vector 28 Occ=2.000000D+00 E=-4.977886D-01 + MO Center= 5.5D-01, 2.0D+00, 1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287123 12 C py 76 0.206843 9 O py + 41 0.202404 5 C pz 40 -0.197539 5 C py + 105 0.162089 12 C s 78 -0.155678 9 O s + 101 0.155836 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.837220D-01 + MO Center= 6.2D-01, -4.0D-01, -6.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.198379 4 C px 31 -0.173798 4 C py + 126 0.166641 18 H s 85 -0.154423 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.708037D-01 + MO Center= 5.3D-01, 1.0D+00, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.296919 9 O s 77 0.262207 9 O pz + 113 -0.227374 13 O pz 104 -0.163492 12 C pz + 74 0.155355 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.691676D-01 + MO Center= -1.4D+00, -7.0D-01, -7.8D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.278962 8 O s 84 0.268383 10 O px + 67 -0.228068 8 O py 87 0.222415 10 O s + 66 -0.181009 8 O px 57 0.165222 7 C px + 93 0.165399 11 C px 65 0.161617 8 O s + 88 0.156773 10 O px 12 -0.154575 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.608005D-01 + MO Center= 2.4D-01, 1.4D+00, 1.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.274155 5 C px 102 0.226154 12 C px + 75 0.159862 9 O px 69 0.154937 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.516151D-01 + MO Center= 4.8D-01, -1.2D+00, -6.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243293 1 C py 12 0.238758 2 C px + 122 0.199403 16 H s 13 0.192031 2 C py + 3 0.184562 1 C px 120 -0.178552 15 H s + 123 0.156023 16 H s + + Vector 34 Occ=2.000000D+00 E=-4.493420D-01 + MO Center= -1.4D+00, 1.2D-01, 6.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.321428 11 C pz 86 0.291861 10 O pz + 68 0.246917 8 O pz 90 0.185918 10 O pz + 99 0.172469 11 C pz + + Vector 35 Occ=2.000000D+00 E=-4.174223D-01 + MO Center= 5.6D-01, 2.7D+00, 2.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.342632 5 C pz 130 0.263078 20 H s + 40 0.215067 5 C py 131 0.215159 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.070457D-01 + MO Center= 5.6D-01, 7.1D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270841 9 O pz 104 -0.202458 12 C pz + 113 0.195291 13 O pz 22 0.190185 3 C py + 81 0.151182 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.009059D-01 + MO Center= -1.2D+00, 1.9D-01, -1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.283764 10 O px 66 0.281522 8 O px + 85 0.197335 10 O py 53 -0.181862 6 C py + 97 0.181902 11 C px 87 0.177787 10 O s + 70 0.172647 8 O px 51 -0.171663 6 C s + 94 -0.160433 11 C py 88 0.151349 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.942566D-01 + MO Center= 7.0D-01, 6.0D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.242204 13 O px 39 0.237550 5 C px + 21 0.209824 3 C px 30 -0.183449 4 C px + 3 -0.181507 1 C px 75 -0.166729 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.837268D-01 + MO Center= 5.9D-01, -1.3D+00, -2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213698 4 C py 4 0.189237 1 C py + 22 -0.180070 3 C py 23 0.173641 3 C pz + 14 0.170678 2 C pz 13 -0.154231 2 C py + 124 0.154073 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.703966D-01 + MO Center= 2.4D-01, -2.2D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.273830 9 O px 57 -0.189039 7 C px + 21 0.185226 3 C px 102 0.184074 12 C px + 30 -0.182471 4 C px 3 -0.180437 1 C px + 79 0.175171 9 O px 93 -0.154963 11 C px + + Vector 41 Occ=2.000000D+00 E=-3.627712D-01 + MO Center= 6.4D-01, -4.5D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.284849 13 O pz 117 0.194556 13 O pz + 32 -0.185849 4 C pz 5 -0.184819 1 C pz + 112 -0.175001 13 O py 77 0.154561 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.213925D-01 + MO Center= -2.1D+00, -5.9D-02, -9.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.464839 10 O pz 68 -0.382776 8 O pz + 90 0.361771 10 O pz 72 -0.271329 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.091375D-01 + MO Center= 5.9D-01, 1.1D+00, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.499733 13 O px 115 0.370794 13 O px + 75 -0.360133 9 O px 79 -0.261056 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.865316D-01 + MO Center= -1.0D+00, 2.2D-01, 5.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.375708 9 O py 67 0.357509 8 O py + 66 -0.250040 8 O px 80 -0.242322 9 O py + 71 0.237084 8 O py 51 0.202753 6 C s + 85 0.170734 10 O py 98 0.167166 11 C py + 89 0.164146 10 O py 52 -0.159996 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.841859D-01 + MO Center= -8.0D-01, 3.6D-01, 5.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.403364 9 O py 67 0.323383 8 O py + 80 0.260870 9 O py 66 -0.236401 8 O px + 71 0.216962 8 O py 51 0.196361 6 C s + 42 -0.174725 5 C s 85 0.159552 10 O py + 114 0.154306 13 O s 89 0.152734 10 O py + + Vector 46 Occ=2.000000D+00 E=-2.739750D-01 + MO Center= 3.3D-01, -1.5D+00, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.313725 6 C pz 32 0.285535 4 C pz + 14 0.247389 2 C pz 5 -0.240639 1 C pz + 54 -0.230248 6 C pz 68 0.227504 8 O pz + 36 0.203039 4 C pz 18 0.173056 2 C pz + 72 0.166133 8 O pz 9 -0.155565 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.626686D-01 + MO Center= 7.4D-01, -8.4D-01, 9.7D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288391 3 C pz 59 -0.287335 7 C pz + 113 0.250645 13 O pz 14 -0.214682 2 C pz + 27 0.208347 3 C pz 117 0.205378 13 O pz + 5 0.191542 1 C pz 76 0.183320 9 O py + 63 -0.171139 7 C pz 18 -0.164323 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.544349D-02 + MO Center= -5.0D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.335380 11 C pz 36 0.314243 4 C pz + 68 -0.276854 8 O pz 32 0.271977 4 C pz + 54 0.273332 6 C pz 72 -0.264054 8 O pz + 9 -0.251069 1 C pz 99 0.250238 11 C pz + 59 -0.230341 7 C pz 63 -0.227167 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.894340D-02 + MO Center= 8.0D-01, -1.1D+00, -1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.396097 2 C pz 9 0.392710 1 C pz + 27 -0.373088 3 C pz 63 -0.342069 7 C pz + 59 -0.320765 7 C pz 14 0.303497 2 C pz + 5 0.298579 1 C pz 23 -0.280268 3 C pz + 102 0.179605 12 C px 106 0.168243 12 C px + + Vector 50 Occ=0.000000D+00 E=-1.002534D-02 + MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.537683 12 C px 106 0.452732 12 C px + 79 -0.381781 9 O px 75 -0.379116 9 O px + 129 0.317235 19 H s 133 -0.314254 21 H s + 61 -0.216889 7 C px 15 0.215649 2 C s + 111 -0.214729 13 O px 51 -0.198498 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.648921D-02 + MO Center= -2.8D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.450000 4 C pz 95 -0.434697 11 C pz + 99 -0.417440 11 C pz 27 -0.327092 3 C pz + 54 0.327645 6 C pz 18 -0.305369 2 C pz + 32 0.291598 4 C pz 50 0.265604 6 C pz + 72 0.264796 8 O pz 68 0.246179 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.610689D-02 + MO Center= -2.6D+00, 9.4D-01, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.305214 14 H s 87 -0.827760 10 O s + 96 0.527120 11 C s 88 0.439007 10 O px + 52 0.431928 6 C px 60 -0.392396 7 C s + 129 0.307178 19 H s 42 -0.283308 5 C s + 51 -0.278382 6 C s 84 0.277945 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.047962D-02 + MO Center= 1.2D+00, -8.7D-01, -1.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.872719 18 H s 123 0.787304 16 H s + 33 -0.731998 4 C s 125 0.635297 17 H s + 42 0.615171 5 C s 24 -0.610173 3 C s + 114 0.534259 13 O s 121 0.467903 15 H s + 15 -0.444107 2 C s 131 -0.445593 20 H s + + Vector 54 Occ=0.000000D+00 E= 1.068974D-01 + MO Center= 8.0D-01, 2.4D+00, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.044370 5 C s 133 -1.074160 21 H s + 131 -0.920483 20 H s 129 -0.782818 19 H s + 105 -0.723015 12 C s 123 -0.488119 16 H s + 125 -0.486632 17 H s 114 0.471362 13 O s + 127 -0.416888 18 H s 33 0.332342 4 C s + + Vector 55 Occ=0.000000D+00 E= 1.233326D-01 + MO Center= 8.0D-01, 3.1D-01, -2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 0.988054 17 H s 133 -0.859488 21 H s + 129 -0.827638 19 H s 42 0.703255 5 C s + 45 -0.677717 5 C pz 24 -0.672568 3 C s + 127 0.583773 18 H s 114 -0.537110 13 O s + 26 0.475691 3 C py 60 0.414243 7 C s + + Vector 56 Occ=0.000000D+00 E= 1.387428D-01 + MO Center= 1.0D+00, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.284158 16 H s 24 1.043730 3 C s + 121 -0.952460 15 H s 15 -0.912806 2 C s + 125 -0.908718 17 H s 33 -0.626288 4 C s + 6 0.585532 1 C s 127 0.581346 18 H s + 7 -0.576097 1 C px 129 -0.516012 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.494696D-01 + MO Center= 4.5D-01, -4.0D-01, 6.6D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.794079 20 H s 105 0.766199 12 C s + 44 0.540383 5 C py 54 0.502407 6 C pz + 9 -0.463516 1 C pz 33 0.463450 4 C s + 127 -0.445071 18 H s 27 0.405590 3 C pz + 36 -0.379123 4 C pz 18 0.348231 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.574116D-01 + MO Center= 6.2D-01, 1.4D+00, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402523 20 H s 127 -0.717054 18 H s + 6 -0.695286 1 C s 45 -0.697781 5 C pz + 44 -0.655053 5 C py 96 0.655019 11 C s + 121 0.650751 15 H s 133 -0.629056 21 H s + 33 0.487772 4 C s 15 -0.468487 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.652601D-01 + MO Center= 1.5D+00, 4.3D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.329384 18 H s 129 1.110648 19 H s + 123 -0.947367 16 H s 43 0.914518 5 C px + 33 -0.878678 4 C s 16 0.865376 2 C px + 34 -0.863597 4 C px 133 -0.839968 21 H s + 6 0.755928 1 C s 125 -0.627684 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.712189D-01 + MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 -1.084282 21 H s 129 1.069045 19 H s + 123 1.049009 16 H s 43 0.953532 5 C px + 127 -0.771668 18 H s 16 -0.667708 2 C px + 15 -0.652535 2 C s 34 0.591533 4 C px + 105 0.591195 12 C s 62 0.500531 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.826211D-01 + MO Center= -1.3D-02, -2.0D+00, 2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.497691 15 H s 125 -1.271365 17 H s + 60 1.010235 7 C s 15 -0.937426 2 C s + 24 0.892685 3 C s 26 -0.892486 3 C py + 8 0.837420 1 C py 105 0.821412 12 C s + 7 0.743561 1 C px 35 0.661666 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.080647D-01 + MO Center= -1.2D+00, -3.2D-01, -2.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.000531 11 C s 6 1.248854 1 C s + 121 -0.867632 15 H s 52 0.854982 6 C px + 105 0.836210 12 C s 33 -0.768272 4 C s + 51 -0.648310 6 C s 89 0.603804 10 O py + 87 -0.536431 10 O s 15 0.508386 2 C s + + Vector 63 Occ=0.000000D+00 E= 2.229243D-01 + MO Center= 2.4D-01, 1.6D+00, -1.9D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.079869 12 C s 42 -1.225473 5 C s + 44 1.032598 5 C py 24 -0.790497 3 C s + 96 -0.756655 11 C s 45 -0.740866 5 C pz + 107 0.671168 12 C py 15 0.653987 2 C s + 60 -0.640617 7 C s 116 -0.524503 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.385446D-01 + MO Center= 1.1D-01, -6.7D-01, -8.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.116989 7 C s 33 -1.080126 4 C s + 51 -1.000964 6 C s 16 0.986653 2 C px + 26 0.917109 3 C py 125 0.813601 17 H s + 17 -0.708069 2 C py 62 -0.682635 7 C py + 98 -0.665993 11 C py 42 -0.629321 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.691804D-01 + MO Center= 4.1D-01, 1.2D+00, 8.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.575611 12 C py 42 -1.408018 5 C s + 44 0.993196 5 C py 53 0.726040 6 C py + 78 0.719696 9 O s 6 0.681001 1 C s + 24 0.627291 3 C s 8 0.588937 1 C py + 123 0.590166 16 H s 45 -0.584473 5 C pz + + Vector 66 Occ=0.000000D+00 E= 2.779229D-01 + MO Center= -1.4D-03, -1.2D+00, 4.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.996486 4 C s 6 -1.491207 1 C s + 25 -1.395397 3 C px 17 1.003580 2 C py + 34 -0.995570 4 C px 96 0.953485 11 C s + 51 0.944409 6 C s 97 -0.874479 11 C px + 69 -0.852198 8 O s 7 -0.612867 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.089547D-01 + MO Center= 7.4D-01, -5.7D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.422791 3 C s 108 1.395393 12 C pz + 7 -1.328579 1 C px 78 -1.249312 9 O s + 35 1.068767 4 C py 26 1.061763 3 C py + 53 1.005824 6 C py 8 0.969266 1 C py + 34 0.934598 4 C px 15 -0.855428 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.174835D-01 + MO Center= 5.4D-01, -1.1D+00, -1.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.414245 2 C s 35 -1.459539 4 C py + 6 1.258717 1 C s 97 -1.240890 11 C px + 8 1.106927 1 C py 52 -1.058040 6 C px + 16 -1.014769 2 C px 51 -0.985902 6 C s + 61 -0.986341 7 C px 53 0.957629 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.355217D-01 + MO Center= 4.1D-01, 4.8D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.954010 12 C pz 60 1.940294 7 C s + 53 -1.532915 6 C py 8 -1.437705 1 C py + 78 -1.351364 9 O s 51 1.134768 6 C s + 24 -1.125821 3 C s 6 -0.942904 1 C s + 116 0.905915 13 O py 7 0.670399 1 C px + + Vector 70 Occ=0.000000D+00 E= 3.549760D-01 + MO Center= -2.5D-01, -8.1D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.999043 6 C s 33 -1.762096 4 C s + 97 -1.734478 11 C px 17 -1.494741 2 C py + 52 -1.450130 6 C px 96 -1.418401 11 C s + 61 1.156707 7 C px 60 0.996063 7 C s + 16 0.771496 2 C px 98 0.755850 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.872005D-01 + MO Center= 1.0D-01, -1.2D+00, -4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.319545 1 C s 60 -2.261419 7 C s + 25 1.988707 3 C px 51 1.939870 6 C s + 98 -1.389078 11 C py 69 -1.279097 8 O s + 35 1.216928 4 C py 52 1.190006 6 C px + 53 1.181331 6 C py 61 1.174270 7 C px + + Vector 72 Occ=0.000000D+00 E= 4.922444D-01 + MO Center= 2.0D-01, -2.7D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.928937 6 C py 6 2.632558 1 C s + 15 -2.417519 2 C s 61 2.329880 7 C px + 8 2.239686 1 C py 24 -2.127368 3 C s + 16 1.987613 2 C px 33 1.990694 4 C s + 34 -1.993645 4 C px 26 -1.639570 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.937657D-01 + MO Center= -5.7D-02, -8.4D-01, 3.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -0.781645 6 C px 6 0.738819 1 C s + 15 -0.714922 2 C s 33 0.703971 4 C s + 62 -0.688917 7 C py 24 -0.597027 3 C s + 7 0.587122 1 C px 17 0.554935 2 C py + 35 0.544288 4 C py 60 0.533145 7 C s + + Vector 74 Occ=0.000000D+00 E= 5.059601D-01 + MO Center= 6.2D-01, 1.3D-01, 9.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.036630 1 C s 15 -1.854138 2 C s + 33 1.737848 4 C s 24 -1.663729 3 C s + 26 -1.305493 3 C py 60 1.203796 7 C s + 34 -1.190763 4 C px 62 -1.189626 7 C py + 52 -1.172549 6 C px 53 1.126244 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=258473984 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 493 7 0 3444 3444 + data(b): 2.58e+08 3.67e+06 0.00e+00 1.81e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04021348 y = -0.04148075 z = 0.06375344 + + moments of inertia (a.u.) + ------------------ + 2519.463848211888 -18.522119949785 13.305497235514 + -18.522119949785 1653.393575121293 -35.574641895984 + 13.305497235514 -35.574641895984 3768.283163600580 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650412 0.210658 0.210658 0.229095 + 1 0 1 0 0.277549 0.640957 0.640957 -1.004365 + 1 0 0 1 -0.777504 -2.597360 -2.597360 4.417215 + + 2 2 0 0 -51.693543 -415.985467 -415.985467 780.277391 + 2 1 1 0 -6.861661 -2.248457 -2.248457 -2.364748 + 2 1 0 1 -0.304217 5.053976 5.053976 -10.412169 + 2 0 2 0 -44.568307 -671.234206 -671.234206 1297.900104 + 2 0 1 1 -2.989183 -4.148882 -4.148882 5.308581 + 2 0 0 2 -60.456675 -83.357213 -83.357213 106.257751 + + + Parallel integral file used 493 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-02 hess= 1.4D-02 energy= -648.493648 mode=downhill + new step= 0.75 predicted energy= -648.494546 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34239657 -2.32423559 0.22246763 + 2 C 6.0000 1.92985893 -0.83262802 -0.39063370 + 3 C 6.0000 0.90836690 -2.94233254 0.20725808 + 4 C 6.0000 2.04786762 -2.19416452 -0.10330958 + 5 C 6.0000 0.52924590 3.50771223 -0.24507543 + 6 C 6.0000 -0.48249223 -0.95509101 -0.06628954 + 7 C 6.0000 0.67700299 -0.21508836 -0.35994708 + 8 O 8.0000 -2.86150781 -1.11159715 0.27397683 + 9 O 8.0000 0.71463115 1.83080621 1.51947322 + 10 O 8.0000 -2.01404712 0.90128703 -0.38208400 + 11 C 6.0000 -1.86973069 -0.42502427 -0.03492831 + 12 C 6.0000 0.63357863 2.12266453 0.33057571 + 13 O 8.0000 0.63513615 1.16464907 -0.69584319 + 14 H 1.0000 -2.97230469 1.13133226 -0.32270044 + 15 H 1.0000 -1.22770593 -2.90401992 0.45968505 + 16 H 1.0000 2.80681025 -0.24408780 -0.63494465 + 17 H 1.0000 0.99188582 -3.99987844 0.43543748 + 18 H 1.0000 3.02420756 -2.66803521 -0.12023489 + 19 H 1.0000 -0.39088034 3.59847177 -0.82848505 + 20 H 1.0000 0.50824373 4.23501820 0.56932459 + 21 H 1.0000 1.38983784 3.71847041 -0.88663848 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 773.8818084999 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2108974476 -0.7571994622 3.3189883109 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 159.8 + Time prior to 1st pass: 159.8 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.920D+06 #integrals = 2.175D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4930891400 -1.42D+03 8.77D-04 5.29D-03 178.2 + d= 0,ls=0.0,diis 2 -648.4943501505 -1.26D-03 1.97D-04 2.05D-04 183.9 + d= 0,ls=0.0,diis 3 -648.4943522958 -2.15D-06 1.15D-04 2.61D-04 189.6 + d= 0,ls=0.0,diis 4 -648.4943796165 -2.73D-05 3.18D-05 2.42D-05 195.3 + d= 0,ls=0.0,diis 5 -648.4943819252 -2.31D-06 1.16D-05 2.77D-06 201.0 + d= 0,ls=0.0,diis 6 -648.4943821616 -2.36D-07 4.38D-06 5.86D-07 206.6 + + + Total DFT energy = -648.494382161585 + One electron energy = -2419.114271404387 + Coulomb energy = 1082.840640465025 + Exchange-Corr. energy = -86.102559722118 + Nuclear repulsion energy = 773.881808499895 + + Numeric. integr. density = 93.999987537507 + + Total iterative time = 46.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019928D+01 + MO Center= 5.3D-01, 3.5D+00, -2.5D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.121272D+00 + MO Center= -1.6D+00, 4.3D-01, -9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325014 10 O s 83 0.303972 10 O s + 92 0.209293 11 C s 65 0.195352 8 O s + 114 0.194472 13 O s 69 0.180744 8 O s + 110 0.162219 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113520D+00 + MO Center= -3.5D-02, 1.1D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.317838 13 O s 110 0.284867 13 O s + 74 0.217549 9 O s 78 0.211432 9 O s + 101 0.206426 12 C s 87 -0.181179 10 O s + 83 -0.164547 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038749D+00 + MO Center= 6.4D-01, 1.5D+00, 5.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353694 13 O s 74 0.348743 9 O s + 78 0.344399 9 O s 110 -0.281662 13 O s + 104 0.219150 12 C pz 73 -0.157802 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.027857D+00 + MO Center= -2.4D+00, -3.1D-01, 5.9D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.381225 8 O s 65 0.354727 8 O s + 87 -0.345029 10 O s 83 -0.290527 10 O s + 94 -0.184530 11 C py 64 -0.162461 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.831032D-01 + MO Center= 6.4D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202412 6 C s 2 0.179815 1 C s + 56 0.173100 7 C s 11 0.169126 2 C s + 20 0.167006 3 C s 29 0.167828 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920842D-01 + MO Center= 5.6D-01, -9.6D-01, -1.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.233218 4 C s 47 -0.233845 6 C s + 33 0.166256 4 C s 20 0.160992 3 C s + 51 -0.157105 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.843129D-01 + MO Center= 5.6D-01, 1.7D-01, -1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197267 1 C s 11 -0.188139 2 C s + 38 0.186283 5 C s 42 0.167289 5 C s + 56 -0.156084 7 C s + + Vector 21 Occ=2.000000D+00 E=-7.511493D-01 + MO Center= 6.6D-01, 9.3D-01, -1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268667 5 C s 42 0.247343 5 C s + 20 -0.179578 3 C s 11 0.151341 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.818313D-01 + MO Center= -3.0D-01, -6.1D-01, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.212626 11 C s 29 0.191431 4 C s + 96 0.176036 11 C s 84 0.174629 10 O px + 85 -0.158456 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.479378D-01 + MO Center= 5.7D-01, -1.9D-01, -1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.257816 13 O py 20 -0.172695 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.126649D-01 + MO Center= 1.6D-02, -7.1D-01, -1.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209173 7 C px 85 -0.183175 10 O py + 48 -0.161239 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.905700D-01 + MO Center= 1.2D-01, -2.6D-01, -1.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.198248 13 O py 58 0.184507 7 C py + 85 0.177363 10 O py 94 -0.165140 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.324658D-01 + MO Center= 9.7D-02, -1.1D+00, -1.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.192601 3 C py 94 -0.191440 11 C py + 13 0.184949 2 C py 85 0.178968 10 O py + 124 0.160165 17 H s 48 -0.154740 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.091157D-01 + MO Center= 3.3D-01, -8.1D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -0.202147 7 C px 69 0.202856 8 O s + 30 0.199002 4 C px 4 -0.167657 1 C py + 12 0.163675 2 C px 111 -0.159849 13 O px + 49 0.153931 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.976062D-01 + MO Center= 5.5D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289832 12 C py 76 0.213271 9 O py + 40 -0.207872 5 C py 41 0.198145 5 C pz + 105 0.166734 12 C s 78 -0.161923 9 O s + 101 0.161128 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.856033D-01 + MO Center= 5.2D-01, -3.1D-01, -6.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199066 4 C px 126 0.163693 18 H s + 31 -0.158305 4 C py 85 -0.157105 10 O py + 113 0.153653 13 O pz 97 -0.151474 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.731819D-01 + MO Center= 5.3D-01, 8.3D-01, 2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.291184 9 O s 77 0.249099 9 O pz + 113 -0.214915 13 O pz 104 -0.156839 12 C pz + 74 0.151550 9 O s 51 0.150076 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708982D-01 + MO Center= -1.4D+00, -6.7D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.290649 8 O s 84 0.268413 10 O px + 87 0.226711 10 O s 67 -0.225312 8 O py + 66 -0.193784 8 O px 65 0.169131 8 O s + 92 -0.160930 11 C s 93 0.161129 11 C px + 88 0.156408 10 O px 57 0.155468 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.611771D-01 + MO Center= 3.7D-01, 1.3D+00, 1.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.268564 5 C px 102 0.225702 12 C px + 75 0.158657 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.532624D-01 + MO Center= -1.4D+00, -2.1D-01, -2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.303709 11 C pz 86 0.286958 10 O pz + 68 0.250926 8 O pz 90 0.181938 10 O pz + 99 0.169528 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.514042D-01 + MO Center= 4.2D-01, -8.1D-01, -1.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.224154 1 C py 12 0.217372 2 C px + 122 0.186717 16 H s 13 0.179469 2 C py + 120 -0.166955 15 H s 3 0.162771 1 C px + 49 -0.161179 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.159664D-01 + MO Center= 5.2D-01, 2.6D+00, 3.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.344231 5 C pz 130 0.260673 20 H s + 131 0.213338 20 H s 40 0.205977 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.079623D-01 + MO Center= 5.7D-01, 1.6D-01, 2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.282802 9 O pz 104 -0.205531 12 C pz + 113 0.193974 13 O pz 22 0.186531 3 C py + 81 0.157840 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.030489D-01 + MO Center= -1.3D+00, 2.0D-01, -1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.285157 8 O px 84 0.281998 10 O px + 85 0.190390 10 O py 53 -0.185443 6 C py + 87 0.181381 10 O s 97 0.179934 11 C px + 70 0.173318 8 O px 51 -0.162826 6 C s + 93 -0.158795 11 C px 94 -0.153077 11 C py + + Vector 38 Occ=2.000000D+00 E=-3.948517D-01 + MO Center= 7.0D-01, 6.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.246711 5 C px 111 -0.247864 13 O px + 21 0.209130 3 C px 3 -0.181663 1 C px + 30 -0.181643 4 C px 75 -0.164500 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835405D-01 + MO Center= 6.3D-01, -1.2D+00, -2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215744 4 C py 4 0.189655 1 C py + 23 0.179405 3 C pz 14 0.175003 2 C pz + 22 -0.174857 3 C py 50 0.154113 6 C pz + 124 0.153210 17 H s 13 -0.151644 2 C py + + Vector 40 Occ=2.000000D+00 E=-3.709291D-01 + MO Center= 3.2D-01, -4.8D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.274589 9 O px 21 0.190811 3 C px + 57 -0.189961 7 C px 30 -0.187530 4 C px + 3 -0.185079 1 C px 102 0.183882 12 C px + 79 0.175616 9 O px 93 -0.150203 11 C px + + Vector 41 Occ=2.000000D+00 E=-3.643212D-01 + MO Center= 6.5D-01, -4.9D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276286 13 O pz 117 0.189403 13 O pz + 32 -0.187329 4 C pz 5 -0.185425 1 C pz + 112 -0.175270 13 O py 77 0.154309 9 O pz + 49 -0.151815 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.229159D-01 + MO Center= -2.1D+00, -5.2D-02, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.461734 10 O pz 68 -0.385642 8 O pz + 90 0.359355 10 O pz 72 -0.272921 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.108505D-01 + MO Center= 5.9D-01, 1.0D+00, 6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497697 13 O px 115 0.368940 13 O px + 75 -0.360384 9 O px 79 -0.261300 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.873610D-01 + MO Center= -1.8D+00, -2.9D-01, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430955 8 O py 66 -0.297546 8 O px + 71 0.285927 8 O py 76 -0.261930 9 O py + 51 0.247394 6 C s 85 0.206122 10 O py + 98 0.198432 11 C py 89 0.196916 10 O py + 70 -0.184514 8 O px 52 -0.182776 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.843938D-01 + MO Center= -3.1D-03, 9.9D-01, 7.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.495520 9 O py 80 0.320908 9 O py + 67 0.221244 8 O py 42 -0.207219 5 C s + 114 0.192237 13 O s 66 -0.159365 8 O px + 107 0.155855 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.743757D-01 + MO Center= 3.5D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317611 6 C pz 32 0.288853 4 C pz + 14 0.240051 2 C pz 5 -0.232514 1 C pz + 54 -0.232811 6 C pz 68 0.222047 8 O pz + 36 0.205117 4 C pz 18 0.167319 2 C pz + 72 0.162452 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.637047D-01 + MO Center= 7.5D-01, -9.6D-01, -3.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292786 3 C pz 59 -0.294072 7 C pz + 113 0.234280 13 O pz 14 -0.223771 2 C pz + 27 0.211308 3 C pz 5 0.204286 1 C pz + 117 0.190992 13 O pz 63 -0.174544 7 C pz + 18 -0.170834 2 C pz 76 0.156974 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.412999D-02 + MO Center= -4.8D-01, -1.1D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329749 11 C pz 36 0.316137 4 C pz + 54 0.277388 6 C pz 32 0.272617 4 C pz + 68 -0.272812 8 O pz 72 -0.261721 8 O pz + 9 -0.252647 1 C pz 99 0.247783 11 C pz + 59 -0.229969 7 C pz 63 -0.227738 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.911117D-02 + MO Center= 8.0D-01, -1.2D+00, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.397437 2 C pz 9 0.392626 1 C pz + 27 -0.373362 3 C pz 63 -0.343593 7 C pz + 59 -0.322133 7 C pz 14 0.304484 2 C pz + 5 0.299005 1 C pz 23 -0.280949 3 C pz + 102 0.168817 12 C px 105 0.166528 12 C s + + Vector 50 Occ=0.000000D+00 E=-9.575535D-03 + MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.541339 12 C px 106 0.458923 12 C px + 79 -0.384844 9 O px 75 -0.381609 9 O px + 129 0.316381 19 H s 133 -0.312903 21 H s + 111 -0.217242 13 O px 61 -0.215421 7 C px + 15 0.212831 2 C s 51 -0.197417 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.812846D-02 + MO Center= -3.0D-01, -1.2D+00, -3.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449018 4 C pz 95 -0.435179 11 C pz + 99 -0.419586 11 C pz 27 -0.328956 3 C pz + 54 0.322087 6 C pz 18 -0.304950 2 C pz + 32 0.289635 4 C pz 72 0.268165 8 O pz + 50 0.260214 6 C pz 68 0.247598 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.819851D-02 + MO Center= -2.6D+00, 9.4D-01, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322722 14 H s 87 -0.819063 10 O s + 96 0.506583 11 C s 88 0.445460 10 O px + 52 0.432355 6 C px 60 -0.388418 7 C s + 129 0.310894 19 H s 42 -0.299900 5 C s + 51 -0.279715 6 C s 84 0.281051 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.211088D-02 + MO Center= 1.3D+00, -1.1D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.918118 18 H s 123 0.814454 16 H s + 33 -0.758655 4 C s 125 0.691166 17 H s + 24 -0.636678 3 C s 42 0.550132 5 C s + 121 0.493000 15 H s 114 0.485047 13 O s + 15 -0.482112 2 C s 6 -0.444956 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.078939D-01 + MO Center= 7.4D-01, 2.7D+00, -3.4D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.094398 5 C s 133 -1.117003 21 H s + 131 -0.928477 20 H s 129 -0.817104 19 H s + 105 -0.731302 12 C s 114 0.471549 13 O s + 123 -0.459463 16 H s 125 -0.408744 17 H s + 127 -0.339646 18 H s 119 0.308827 14 H s + + Vector 55 Occ=0.000000D+00 E= 1.257433D-01 + MO Center= 8.0D-01, 1.7D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.028789 17 H s 133 -0.801919 21 H s + 129 -0.763964 19 H s 24 -0.712794 3 C s + 45 -0.684939 5 C pz 42 0.556816 5 C s + 114 -0.558467 13 O s 127 0.535327 18 H s + 26 0.495696 3 C py 131 0.490064 20 H s + + Vector 56 Occ=0.000000D+00 E= 1.385490D-01 + MO Center= 1.0D+00, -1.3D+00, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259589 16 H s 24 1.004657 3 C s + 121 -0.968322 15 H s 15 -0.885129 2 C s + 125 -0.841373 17 H s 33 -0.650468 4 C s + 6 0.605531 1 C s 127 0.605839 18 H s + 7 -0.584678 1 C px 129 -0.561526 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.498608D-01 + MO Center= 4.4D-01, -5.0D-01, 7.0D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.775390 12 C s 131 -0.746311 20 H s + 44 0.519151 5 C py 54 0.509284 6 C pz + 33 0.488065 4 C s 9 -0.467841 1 C pz + 127 -0.469619 18 H s 27 0.409309 3 C pz + 36 -0.380647 4 C pz 121 0.357327 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.582816D-01 + MO Center= 6.7D-01, 1.2D+00, 1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.373733 20 H s 127 -0.779009 18 H s + 6 -0.773864 1 C s 45 -0.706413 5 C pz + 121 0.709045 15 H s 96 0.639864 11 C s + 44 -0.623163 5 C py 133 -0.602009 21 H s + 15 -0.539886 2 C s 33 0.535974 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.657890D-01 + MO Center= 1.5D+00, 4.5D-01, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.301839 18 H s 129 1.093541 19 H s + 123 -0.940377 16 H s 43 0.910339 5 C px + 16 0.885437 2 C px 33 -0.858109 4 C s + 34 -0.859542 4 C px 133 -0.842542 21 H s + 6 0.714617 1 C s 125 -0.677716 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.723999D-01 + MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 -1.113421 21 H s 129 1.089786 19 H s + 123 1.010547 16 H s 43 0.981786 5 C px + 127 -0.763531 18 H s 16 -0.676039 2 C px + 34 0.589717 4 C px 105 0.569962 12 C s + 15 -0.559637 2 C s 62 0.528467 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.833911D-01 + MO Center= 2.0D-02, -1.8D+00, 2.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.496287 15 H s 125 -1.228898 17 H s + 60 1.003911 7 C s 15 -0.968812 2 C s + 24 0.913498 3 C s 105 0.877563 12 C s + 8 0.857374 1 C py 26 -0.858498 3 C py + 7 0.712175 1 C px 35 0.677416 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.121751D-01 + MO Center= -8.9D-01, -1.9D-02, -4.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.954670 11 C s 105 1.189377 12 C s + 6 1.169814 1 C s 52 0.826183 6 C px + 121 -0.755984 15 H s 33 -0.750415 4 C s + 51 -0.619519 6 C s 15 0.568021 2 C s + 89 0.553625 10 O py 87 -0.525685 10 O s + + Vector 63 Occ=0.000000D+00 E= 2.252219D-01 + MO Center= -2.2D-03, 1.2D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.899496 12 C s 42 -1.145150 5 C s + 96 -1.125446 11 C s 44 0.936122 5 C py + 24 -0.825175 3 C s 60 -0.700134 7 C s + 45 -0.655139 5 C pz 15 0.619798 2 C s + 107 0.612132 12 C py 51 0.584900 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.395157D-01 + MO Center= 1.5D-01, -4.4D-01, -9.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.105251 7 C s 33 -1.040059 4 C s + 16 0.982651 2 C px 51 -0.951988 6 C s + 26 0.893452 3 C py 42 -0.803452 5 C s + 125 0.790139 17 H s 107 0.702323 12 C py + 17 -0.692707 2 C py 62 -0.670530 7 C py + + Vector 65 Occ=0.000000D+00 E= 2.665887D-01 + MO Center= 4.0D-01, 1.4D+00, 6.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.614626 12 C py 42 -1.466760 5 C s + 44 1.059268 5 C py 78 0.746804 9 O s + 53 0.656660 6 C py 6 0.594631 1 C s + 108 -0.578301 12 C pz 123 0.574827 16 H s + 45 -0.571319 5 C pz 8 0.532369 1 C py + + Vector 66 Occ=0.000000D+00 E= 2.794760D-01 + MO Center= -5.2D-02, -1.4D+00, 4.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.059298 4 C s 6 -1.547193 1 C s + 25 -1.429707 3 C px 96 1.114522 11 C s + 17 1.046819 2 C py 34 -1.040043 4 C px + 69 -0.927181 8 O s 51 0.922019 6 C s + 97 -0.895096 11 C px 53 -0.639602 6 C py + + Vector 67 Occ=0.000000D+00 E= 3.111279D-01 + MO Center= 8.0D-01, -9.3D-01, 2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.566001 3 C s 7 -1.418832 1 C px + 108 1.189613 12 C pz 35 1.179999 4 C py + 26 1.092799 3 C py 53 1.089040 6 C py + 78 -1.079834 9 O s 8 1.011665 1 C py + 15 -0.996689 2 C s 34 0.966998 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.183421D-01 + MO Center= 4.4D-01, -1.1D+00, -9.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.384637 2 C s 35 -1.376979 4 C py + 6 1.310844 1 C s 97 -1.304577 11 C px + 8 1.285504 1 C py 51 -1.139254 6 C s + 53 1.135182 6 C py 16 -1.053240 2 C px + 52 -1.053520 6 C px 61 -1.003421 7 C px + + Vector 69 Occ=0.000000D+00 E= 3.378848D-01 + MO Center= 4.8D-01, 8.0D-01, 2.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.128636 12 C pz 60 1.875177 7 C s + 78 -1.498394 9 O s 53 -1.360188 6 C py + 8 -1.302974 1 C py 51 1.168915 6 C s + 24 -0.967239 3 C s 116 0.903400 13 O py + 6 -0.897371 1 C s 17 -0.651254 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.566657D-01 + MO Center= -2.9D-01, -7.5D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930181 6 C s 97 -1.788398 11 C px + 33 -1.734156 4 C s 17 -1.489700 2 C py + 52 -1.471879 6 C px 96 -1.391892 11 C s + 61 1.132244 7 C px 60 0.915790 7 C s + 98 0.761461 11 C py 16 0.748616 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.886328D-01 + MO Center= 7.4D-02, -1.1D+00, -4.3D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.310703 1 C s 60 -2.234118 7 C s + 51 2.056265 6 C s 25 1.998318 3 C px + 98 -1.386385 11 C py 69 -1.328422 8 O s + 53 1.212622 6 C py 35 1.196464 4 C py + 61 1.202387 7 C px 52 1.119327 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.928939D-01 + MO Center= 2.1D-01, -1.2D+00, -3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.279821 1 C s 15 -2.121742 2 C s + 53 2.095890 6 C py 24 -1.840921 3 C s + 33 1.839830 4 C s 8 1.602224 1 C py + 16 1.532640 2 C px 34 -1.503071 4 C px + 62 -1.463852 7 C py 26 -1.363321 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.947469D-01 + MO Center= -1.8D-01, 1.3D-01, 2.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.028273 6 C py 61 1.969240 7 C px + 8 1.557712 1 C py 6 1.384592 1 C s + 34 -1.305678 4 C px 16 1.295658 2 C px + 15 -1.252246 2 C s 24 -1.148823 3 C s + 25 -1.069051 3 C px 98 -0.998342 11 C py + + Vector 74 Occ=0.000000D+00 E= 5.064886D-01 + MO Center= 6.8D-01, -6.2D-02, 6.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.166862 1 C s 15 -1.969859 2 C s + 33 1.800675 4 C s 24 -1.745368 3 C s + 53 1.444476 6 C py 26 -1.384627 3 C py + 34 -1.354819 4 C px 16 1.201506 2 C px + 60 1.159521 7 C s 62 -1.153353 7 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=261095424 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 498 5 0 2485 2485 + data(b): 2.61e+08 2.62e+06 0.00e+00 1.30e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04047920 y = -0.03841958 z = 0.05066620 + + moments of inertia (a.u.) + ------------------ + 2478.081544936154 -13.840110123623 10.076614053931 + -13.840110123623 1655.595903221466 -26.559232158664 + 10.076614053931 -26.559232158664 3722.695106823568 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.637690 0.213396 0.213396 0.210897 + 1 0 1 0 0.246476 0.501837 0.501837 -0.757199 + 1 0 0 1 -0.761068 -2.040028 -2.040028 3.318988 + + 2 2 0 0 -51.721993 -415.707499 -415.707499 779.693005 + 2 1 1 0 -6.716419 -1.053451 -1.053451 -4.609517 + 2 1 0 1 -0.298643 4.176072 4.176072 -8.650787 + 2 0 2 0 -44.867053 -659.416276 -659.416276 1273.965498 + 2 0 1 1 -2.857525 -1.934376 -1.934376 1.011227 + 2 0 0 2 -60.427790 -84.124639 -84.124639 107.821487 + + + Parallel integral file used 498 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.647036 -4.392168 0.420403 -0.003339 0.005471 -0.000398 + 2 C 3.646905 -1.573439 -0.738191 -0.000638 -0.000753 -0.000645 + 3 C 1.716565 -5.560202 0.391661 0.002183 0.000277 -0.000637 + 4 C 3.869909 -4.146370 -0.195227 -0.000674 0.000261 0.000806 + 5 C 1.000130 6.628615 -0.463125 -0.000021 0.000662 -0.004036 + 6 C -0.911778 -1.804860 -0.125269 0.006201 -0.004032 0.000006 + 7 C 1.279350 -0.406458 -0.680201 -0.003654 -0.002545 0.001938 + 8 O -5.407466 -2.100614 0.517741 -0.005078 -0.004984 0.002523 + 9 O 1.350457 3.459722 2.871388 0.000197 0.001713 0.001268 + 10 O -3.805997 1.703186 -0.722034 0.004362 0.000091 -0.001471 + 11 C -3.533279 -0.803179 -0.066005 0.001993 0.005732 -0.002908 + 12 C 1.197290 4.011254 0.624698 0.002024 -0.004046 -0.000617 + 13 O 1.200233 2.200868 -1.314953 -0.001899 0.004083 -0.001795 + 14 H -5.616841 2.137908 -0.609815 -0.003967 0.000473 0.000324 + 15 H -2.320028 -5.487802 0.868679 0.000848 -0.002870 0.000697 + 16 H 5.304102 -0.461259 -1.199871 0.001380 -0.001188 -0.000210 + 17 H 1.874392 -7.558674 0.822858 0.000172 -0.000596 0.000117 + 18 H 5.714924 -5.041855 -0.227211 0.000156 -0.000637 0.000210 + 19 H -0.738657 6.800126 -1.565610 -0.001271 0.000965 0.002465 + 20 H 0.960441 8.003024 1.075867 -0.000411 0.001415 -0.000158 + 21 H 2.626413 7.026890 -1.675504 0.001436 0.000508 0.002519 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.48 | + ---------------------------------------- + | WALL | 0.07 | 15.48 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -648.49438216 -7.8D-03 0.00742 0.00134 0.09872 0.22764 244.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39524 0.00135 + 2 Stretch 1 6 1.40626 -0.00121 + 3 Stretch 1 15 1.08452 0.00099 + 4 Stretch 2 4 1.39652 -0.00057 + 5 Stretch 2 7 1.39712 0.00213 + 6 Stretch 2 16 1.08403 0.00052 + 7 Stretch 3 4 1.39809 -0.00202 + 8 Stretch 3 17 1.08510 0.00062 + 9 Stretch 4 18 1.08539 0.00041 + 10 Stretch 5 12 1.50353 0.00298 + 11 Stretch 5 19 1.09327 -0.00017 + 12 Stretch 5 20 1.09209 0.00083 + 13 Stretch 5 21 1.09391 -0.00025 + 14 Stretch 6 7 1.40651 -0.00090 + 15 Stretch 6 11 1.48539 0.00295 + 16 Stretch 7 13 1.42065 0.00523 + 17 Stretch 8 11 1.24516 0.00742 + 18 Stretch 9 12 1.22688 0.00084 + 19 Stretch 10 11 1.37857 0.00079 + 20 Stretch 10 14 0.98727 0.00398 + 21 Stretch 12 13 1.40404 0.00189 + 22 Bend 1 3 4 119.73556 0.00031 + 23 Bend 1 3 17 119.89830 -0.00009 + 24 Bend 1 6 7 118.22828 0.00050 + 25 Bend 1 6 11 115.85786 -0.00041 + 26 Bend 2 4 3 119.90477 0.00006 + 27 Bend 2 4 18 119.89791 0.00027 + 28 Bend 2 7 6 120.74960 -0.00115 + 29 Bend 2 7 13 116.77659 -0.00017 + 30 Bend 3 1 6 121.22379 0.00010 + 31 Bend 3 1 15 119.82410 -0.00162 + 32 Bend 3 4 18 120.19725 -0.00032 + 33 Bend 4 2 7 120.14530 0.00018 + 34 Bend 4 2 16 120.48616 -0.00103 + 35 Bend 4 3 17 120.36613 -0.00022 + 36 Bend 5 12 9 126.49393 -0.00198 + 37 Bend 5 12 13 110.41031 0.00156 + 38 Bend 6 1 15 118.95209 0.00152 + 39 Bend 6 7 13 122.41478 0.00132 + 40 Bend 6 11 8 123.52802 -0.00096 + 41 Bend 6 11 10 115.83483 0.00030 + 42 Bend 7 2 16 119.36802 0.00085 + 43 Bend 7 6 11 125.91344 -0.00009 + 44 Bend 7 13 12 119.33148 -0.00137 + 45 Bend 8 11 10 120.63603 0.00066 + 46 Bend 9 12 13 123.09476 0.00042 + 47 Bend 11 10 14 108.09787 -0.00046 + 48 Bend 12 5 19 109.82740 0.00024 + 49 Bend 12 5 20 109.22721 0.00049 + 50 Bend 12 5 21 110.33055 -0.00032 + 51 Bend 19 5 20 109.05495 -0.00094 + 52 Bend 19 5 21 109.46028 0.00117 + 53 Bend 20 5 21 108.91570 -0.00066 + 54 Torsion 1 3 4 2 0.28082 0.00005 + 55 Torsion 1 3 4 18 -179.81644 0.00003 + 56 Torsion 1 6 7 2 1.31587 0.00040 + 57 Torsion 1 6 7 13 178.43077 0.00064 + 58 Torsion 1 6 11 8 2.68343 0.00039 + 59 Torsion 1 6 11 10 -176.93380 0.00060 + 60 Torsion 2 4 3 17 -179.76438 -0.00001 + 61 Torsion 2 7 6 11 -178.43794 0.00056 + 62 Torsion 2 7 13 12 -97.23030 0.00128 + 63 Torsion 3 1 6 7 -0.61948 -0.00022 + 64 Torsion 3 1 6 11 179.15895 -0.00037 + 65 Torsion 3 4 2 7 0.41164 0.00015 + 66 Torsion 3 4 2 16 -179.85332 -0.00012 + 67 Torsion 4 2 7 6 -1.22829 -0.00038 + 68 Torsion 4 2 7 13 -178.50030 -0.00065 + 69 Torsion 4 3 1 6 -0.16967 -0.00003 + 70 Torsion 4 3 1 15 179.77980 -0.00014 + 71 Torsion 5 12 13 7 -177.67910 -0.00012 + 72 Torsion 6 1 3 17 179.87531 0.00003 + 73 Torsion 6 7 2 16 179.03371 -0.00011 + 74 Torsion 6 7 13 12 85.54690 0.00107 + 75 Torsion 6 11 10 14 -179.98831 -0.00013 + 76 Torsion 7 2 4 18 -179.49140 0.00017 + 77 Torsion 7 6 1 15 179.43062 -0.00011 + 78 Torsion 7 6 11 8 -177.55762 0.00023 + 79 Torsion 7 6 11 10 2.82516 0.00044 + 80 Torsion 7 13 12 9 2.66299 -0.00004 + 81 Torsion 8 11 10 14 0.38254 0.00008 + 82 Torsion 9 12 5 19 -121.10936 0.00062 + 83 Torsion 9 12 5 20 -1.55142 -0.00009 + 84 Torsion 9 12 5 21 118.14217 -0.00078 + 85 Torsion 11 6 1 15 -0.79096 -0.00026 + 86 Torsion 11 6 7 13 -1.32304 0.00080 + 87 Torsion 13 7 2 16 1.76169 -0.00038 + 88 Torsion 13 12 5 19 59.24713 0.00070 + 89 Torsion 13 12 5 20 178.80507 -0.00001 + 90 Torsion 13 12 5 21 -61.50134 -0.00071 + 91 Torsion 15 1 3 17 -0.17521 -0.00008 + 92 Torsion 16 2 4 18 0.24364 -0.00010 + 93 Torsion 17 3 4 18 0.13836 -0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 237.6 + Time prior to 1st pass: 237.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.933D+06 #integrals = 2.183D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4929009623 -1.42D+03 9.40D-04 7.77D-03 256.1 + d= 0,ls=0.0,diis 2 -648.4949775783 -2.08D-03 1.66D-04 1.27D-04 261.8 + d= 0,ls=0.0,diis 3 -648.4949944663 -1.69D-05 8.05D-05 1.03D-04 267.4 + d= 0,ls=0.0,diis 4 -648.4950049027 -1.04D-05 3.09D-05 1.82D-05 273.1 + d= 0,ls=0.0,diis 5 -648.4950065888 -1.69D-06 1.18D-05 3.83D-06 278.8 + d= 0,ls=0.0,diis 6 -648.4950069440 -3.55D-07 4.27D-06 4.11D-07 284.5 + + + Total DFT energy = -648.495006943997 + One electron energy = -2422.279748849002 + Coulomb energy = 1084.433540458298 + Exchange-Corr. energy = -86.119150964147 + Nuclear repulsion energy = 775.470352410854 + + Numeric. integr. density = 94.000009686101 + + Total iterative time = 46.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019899D+01 + MO Center= 5.1D-01, 3.5D+00, -2.6D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122509D+00 + MO Center= -1.6D+00, 4.0D-01, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321711 10 O s 83 0.301760 10 O s + 92 0.213369 11 C s 65 0.204017 8 O s + 69 0.188620 8 O s 114 0.189234 13 O s + 110 0.157214 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114197D+00 + MO Center= 3.8D-03, 1.1D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322495 13 O s 110 0.289071 13 O s + 74 0.217962 9 O s 78 0.212016 9 O s + 101 0.207926 12 C s 87 -0.170079 10 O s + 83 -0.155056 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038884D+00 + MO Center= 6.0D-01, 1.5D+00, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.348948 9 O s 114 -0.350069 13 O s + 78 0.344821 9 O s 110 -0.278465 13 O s + 104 0.218562 12 C pz 73 -0.157929 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029736D+00 + MO Center= -2.3D+00, -2.4D-01, 1.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.373584 8 O s 87 -0.351629 10 O s + 65 0.347797 8 O s 83 -0.297662 10 O s + 94 -0.184772 11 C py 64 -0.159345 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.828533D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201948 6 C s 2 0.179470 1 C s + 56 0.173603 7 C s 11 0.169625 2 C s + 20 0.166375 3 C s 29 0.167133 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.923174D-01 + MO Center= 5.7D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.229053 4 C s 47 -0.225623 6 C s + 20 0.164506 3 C s 33 0.163778 4 C s + 51 -0.150408 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.855473D-01 + MO Center= 5.4D-01, 1.2D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197870 1 C s 11 -0.191403 2 C s + 38 0.182454 5 C s 42 0.163340 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.514586D-01 + MO Center= 6.5D-01, 8.4D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.264647 5 C s 42 0.242882 5 C s + 20 -0.183446 3 C s 11 0.152499 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.826573D-01 + MO Center= -2.7D-01, -5.9D-01, -1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.211175 11 C s 29 0.192471 4 C s + 96 0.175234 11 C s 84 0.172723 10 O px + 85 -0.161185 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.485555D-01 + MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259561 13 O py 20 -0.172591 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129330D-01 + MO Center= 2.6D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.212393 7 C px 85 -0.187786 10 O py + 48 -0.160344 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.913811D-01 + MO Center= 1.4D-01, -2.8D-01, -1.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197878 13 O py 58 0.187333 7 C py + 85 0.176792 10 O py 94 -0.166488 11 C py + 48 -0.154416 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.331819D-01 + MO Center= 9.1D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195361 11 C py 22 -0.189793 3 C py + 13 0.184936 2 C py 85 0.181426 10 O py + 124 0.159478 17 H s 48 -0.155713 6 C px + 6 -0.152124 1 C s 93 0.150614 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.089050D-01 + MO Center= 3.3D-01, -7.6D-01, -1.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203294 8 O s 30 0.197780 4 C px + 57 -0.197901 7 C px 4 -0.165419 1 C py + 12 0.162556 2 C px 111 -0.161322 13 O px + 49 0.151115 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.981946D-01 + MO Center= 5.3D-01, 2.1D+00, 1.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288053 12 C py 41 0.209019 5 C pz + 76 0.209966 9 O py 40 -0.199580 5 C py + 105 0.168602 12 C s 101 0.162719 12 C s + 78 -0.161461 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.858781D-01 + MO Center= 5.4D-01, -3.1D-01, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199084 4 C px 126 0.162354 18 H s + 31 -0.159398 4 C py 113 0.155027 13 O pz + 85 -0.153504 10 O py 97 -0.150055 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.730975D-01 + MO Center= 4.8D-01, 7.9D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.289393 9 O s 77 0.248368 9 O pz + 113 -0.216217 13 O pz 51 0.154722 6 C s + 104 -0.154267 12 C pz 74 0.150285 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.706559D-01 + MO Center= -1.3D+00, -7.0D-01, 8.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.281879 8 O s 84 0.259572 10 O px + 67 -0.218425 8 O py 87 0.219180 10 O s + 66 -0.198008 8 O px 65 0.165921 8 O s + 57 0.157930 7 C px 92 -0.158526 11 C s + 88 0.152213 10 O px 93 0.152129 11 C px + + Vector 32 Occ=2.000000D+00 E=-4.608711D-01 + MO Center= 2.1D-01, 1.2D+00, 2.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.260127 5 C px 102 0.224303 12 C px + 75 0.161426 9 O px 69 0.152003 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.538099D-01 + MO Center= -1.4D+00, -1.5D-01, 2.3D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.305848 11 C pz 86 0.282549 10 O pz + 68 0.257142 8 O pz 90 0.178962 10 O pz + 99 0.169760 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.513307D-01 + MO Center= 4.9D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230214 1 C py 12 0.214405 2 C px + 13 0.189989 2 C py 122 0.187709 16 H s + 49 -0.167071 6 C py 120 -0.165304 15 H s + 3 0.160669 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.169946D-01 + MO Center= 5.0D-01, 2.7D+00, 4.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.343456 5 C pz 130 0.260530 20 H s + 131 0.212635 20 H s 40 0.205964 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.084622D-01 + MO Center= 5.5D-01, -2.1D-03, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.273386 9 O pz 104 -0.201991 12 C pz + 22 0.192216 3 C py 113 0.190757 13 O pz + 81 0.152227 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.031121D-01 + MO Center= -1.2D+00, 2.7D-01, -1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284977 10 O px 66 0.283112 8 O px + 85 0.187340 10 O py 53 -0.183707 6 C py + 87 0.183995 10 O s 97 0.182412 11 C px + 70 0.171296 8 O px 51 -0.164551 6 C s + 93 -0.156223 11 C px 52 0.153433 6 C px + + Vector 38 Occ=2.000000D+00 E=-3.943865D-01 + MO Center= 7.1D-01, 5.5D-01, -1.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.243309 5 C px 111 -0.242995 13 O px + 21 0.215297 3 C px 30 -0.190860 4 C px + 3 -0.185593 1 C px 75 -0.153258 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.832383D-01 + MO Center= 6.2D-01, -1.3D+00, -2.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213097 4 C py 4 0.192193 1 C py + 22 -0.177899 3 C py 23 0.175655 3 C pz + 14 0.171913 2 C pz 124 0.153637 17 H s + 13 -0.152822 2 C py 50 0.151506 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.707181D-01 + MO Center= 3.1D-01, 1.4D-01, 2.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.286503 9 O px 102 0.192037 12 C px + 57 -0.186910 7 C px 79 0.182647 9 O px + 30 -0.179064 4 C px 21 0.177726 3 C px + 3 -0.175021 1 C px 39 -0.152313 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637061D-01 + MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277201 13 O pz 117 0.190116 13 O pz + 5 -0.185510 1 C pz 32 -0.186060 4 C pz + 112 -0.176041 13 O py 49 -0.152973 6 C py + 77 0.153295 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.232759D-01 + MO Center= -2.0D+00, 5.7D-04, -8.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.465241 10 O pz 68 -0.384630 8 O pz + 90 0.362386 10 O pz 72 -0.272168 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.102379D-01 + MO Center= 5.7D-01, 1.0D+00, 8.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.493958 13 O px 115 0.367136 13 O px + 75 -0.359147 9 O px 79 -0.259763 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.877422D-01 + MO Center= -1.8D+00, -2.2D-01, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430731 8 O py 66 -0.285643 8 O px + 71 0.285245 8 O py 76 -0.272904 9 O py + 51 0.245122 6 C s 85 0.207580 10 O py + 89 0.198263 10 O py 98 0.198516 11 C py + 52 -0.177588 6 C px 70 -0.176525 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.848933D-01 + MO Center= -8.4D-02, 9.2D-01, 7.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.486289 9 O py 80 0.314505 9 O py + 67 0.234850 8 O py 42 -0.203849 5 C s + 114 0.191006 13 O s 66 -0.161437 8 O px + 71 0.158205 8 O py 107 0.154951 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.741790D-01 + MO Center= 3.8D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.315823 6 C pz 32 0.288346 4 C pz + 14 0.248374 2 C pz 5 -0.239615 1 C pz + 54 -0.231493 6 C pz 68 0.218416 8 O pz + 36 0.204654 4 C pz 18 0.173724 2 C pz + 72 0.159939 8 O pz 9 -0.155603 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.628618D-01 + MO Center= 7.4D-01, -9.2D-01, -1.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293781 3 C pz 59 -0.291823 7 C pz + 113 0.241705 13 O pz 14 -0.215398 2 C pz + 27 0.212046 3 C pz 117 0.197740 13 O pz + 5 0.193842 1 C pz 63 -0.174192 7 C pz + 18 -0.164480 2 C pz 76 0.165196 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.401403D-02 + MO Center= -4.4D-01, -1.1D+00, -3.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327930 11 C pz 36 0.320708 4 C pz + 54 0.280939 6 C pz 32 0.276635 4 C pz + 68 -0.272752 8 O pz 72 -0.262424 8 O pz + 9 -0.253720 1 C pz 99 0.245974 11 C pz + 59 -0.229822 7 C pz 63 -0.227475 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.856012D-02 + MO Center= 8.0D-01, -1.1D+00, -8.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.394881 2 C pz 9 0.391008 1 C pz + 27 -0.370827 3 C pz 63 -0.340045 7 C pz + 59 -0.318351 7 C pz 14 0.301063 2 C pz + 5 0.297151 1 C pz 23 -0.278284 3 C pz + 102 0.191375 12 C px 106 0.178622 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.719362D-03 + MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.533550 12 C px 106 0.450505 12 C px + 79 -0.378704 9 O px 75 -0.375377 9 O px + 129 0.322503 19 H s 133 -0.315410 21 H s + 15 0.217986 2 C s 61 -0.217342 7 C px + 111 -0.214114 13 O px 51 -0.199606 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.900917D-02 + MO Center= -2.9D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.450966 4 C pz 95 -0.440491 11 C pz + 99 -0.425044 11 C pz 27 -0.331415 3 C pz + 54 0.316959 6 C pz 18 -0.308003 2 C pz + 32 0.290320 4 C pz 72 0.273669 8 O pz + 50 0.256806 6 C pz 68 0.251510 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.003899D-02 + MO Center= -2.6D+00, 9.7D-01, -2.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.321898 14 H s 87 -0.826241 10 O s + 96 0.518731 11 C s 88 0.440612 10 O px + 52 0.437160 6 C px 60 -0.392199 7 C s + 129 0.333693 19 H s 42 -0.328506 5 C s + 51 -0.276627 6 C s 84 0.274641 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.384255D-02 + MO Center= 1.3D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.949772 18 H s 123 0.834861 16 H s + 33 -0.785439 4 C s 125 0.716780 17 H s + 24 -0.648088 3 C s 42 0.532883 5 C s + 15 -0.497058 2 C s 121 0.489188 15 H s + 114 0.461693 13 O s 6 -0.440479 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.090804D-01 + MO Center= 6.9D-01, 2.9D+00, -3.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.127687 5 C s 133 -1.158983 21 H s + 131 -0.936006 20 H s 129 -0.835138 19 H s + 105 -0.700360 12 C s 114 0.452899 13 O s + 123 -0.448487 16 H s 125 -0.355981 17 H s + 119 0.330628 14 H s 16 0.290811 2 C px + + Vector 55 Occ=0.000000D+00 E= 1.272816D-01 + MO Center= 8.0D-01, 3.3D-02, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.063350 17 H s 133 -0.750694 21 H s + 24 -0.742325 3 C s 129 -0.705554 19 H s + 45 -0.688788 5 C pz 114 -0.575831 13 O s + 131 0.573143 20 H s 26 0.512746 3 C py + 127 0.502870 18 H s 42 0.428847 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.396865D-01 + MO Center= 9.8D-01, -1.1D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.243212 16 H s 24 0.984695 3 C s + 121 -0.946102 15 H s 15 -0.890658 2 C s + 125 -0.818693 17 H s 33 -0.634678 4 C s + 127 0.603952 18 H s 6 0.598763 1 C s + 129 -0.596700 19 H s 7 -0.580236 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.502781D-01 + MO Center= 4.4D-01, -5.1D-01, -3.8D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.776234 12 C s 131 -0.737386 20 H s + 44 0.522453 5 C py 54 0.512044 6 C pz + 33 0.483797 4 C s 127 -0.474857 18 H s + 9 -0.466021 1 C pz 27 0.405340 3 C pz + 36 -0.379182 4 C pz 18 0.351412 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594812D-01 + MO Center= 6.5D-01, 1.1D+00, 1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.351328 20 H s 6 -0.782895 1 C s + 127 -0.779459 18 H s 121 0.729060 15 H s + 45 -0.659732 5 C pz 44 -0.655438 5 C py + 96 0.642512 11 C s 133 -0.644332 21 H s + 33 0.538331 4 C s 15 -0.535187 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.657441D-01 + MO Center= 1.6D+00, 1.3D-01, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.367676 18 H s 129 1.048084 19 H s + 123 -0.991963 16 H s 16 0.930702 2 C px + 34 -0.897478 4 C px 33 -0.886854 4 C s + 43 0.851896 5 C px 133 -0.759763 21 H s + 6 0.741388 1 C s 125 -0.727105 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728140D-01 + MO Center= 9.9D-01, 1.8D+00, -5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.140236 19 H s 133 -1.121471 21 H s + 43 1.002707 5 C px 123 0.975504 16 H s + 127 -0.721315 18 H s 16 -0.670042 2 C px + 34 0.556841 4 C px 125 0.547658 17 H s + 62 0.539479 7 C py 105 0.522377 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.836050D-01 + MO Center= -3.6D-02, -1.7D+00, 2.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.493660 15 H s 125 -1.158030 17 H s + 15 -1.036880 2 C s 60 0.996412 7 C s + 24 0.925381 3 C s 105 0.920805 12 C s + 8 0.835098 1 C py 26 -0.796540 3 C py + 7 0.698750 1 C px 35 0.669797 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.143370D-01 + MO Center= -9.8D-01, -3.4D-02, -3.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.008966 11 C s 6 1.187349 1 C s + 105 1.125799 12 C s 52 0.835839 6 C px + 33 -0.770007 4 C s 121 -0.716838 15 H s + 51 -0.651518 6 C s 89 0.584051 10 O py + 87 -0.542844 10 O s 25 0.505985 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.277963D-01 + MO Center= 8.8D-02, 1.4D+00, -1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.986276 12 C s 42 -1.257008 5 C s + 44 1.000450 5 C py 96 -0.990040 11 C s + 24 -0.836742 3 C s 45 -0.738908 5 C pz + 107 0.699174 12 C py 15 0.603647 2 C s + 60 -0.587555 7 C s 51 0.516063 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.401074D-01 + MO Center= 1.6D-01, -6.5D-01, -8.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.157125 7 C s 33 -1.084188 4 C s + 51 -1.002083 6 C s 16 0.982031 2 C px + 26 0.941183 3 C py 125 0.822217 17 H s + 17 -0.717739 2 C py 62 -0.675722 7 C py + 42 -0.664933 5 C s 98 -0.661281 11 C py + + Vector 65 Occ=0.000000D+00 E= 2.689826D-01 + MO Center= 4.0D-01, 1.2D+00, 8.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.573346 12 C py 42 1.434344 5 C s + 44 -1.007086 5 C py 78 -0.764765 9 O s + 53 -0.742932 6 C py 6 -0.722803 1 C s + 8 -0.607788 1 C py 24 -0.604173 3 C s + 108 0.606683 12 C pz 123 -0.604466 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.802543D-01 + MO Center= -1.8D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.003969 4 C s 6 -1.479558 1 C s + 25 -1.397431 3 C px 96 1.159586 11 C s + 17 1.018870 2 C py 34 -1.002946 4 C px + 69 -0.903679 8 O s 97 -0.856582 11 C px + 51 0.847946 6 C s 7 -0.647759 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.108439D-01 + MO Center= 7.2D-01, -5.9D-01, 2.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.414597 3 C s 108 1.396868 12 C pz + 7 -1.358990 1 C px 78 -1.230770 9 O s + 35 1.067554 4 C py 53 1.067516 6 C py + 26 1.037407 3 C py 8 1.016526 1 C py + 34 0.914810 4 C px 17 0.903611 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.185552D-01 + MO Center= 5.3D-01, -1.1D+00, -2.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.438261 2 C s 35 -1.455088 4 C py + 6 1.308346 1 C s 97 -1.314154 11 C px + 8 1.170387 1 C py 16 -1.047168 2 C px + 52 -1.044071 6 C px 53 1.043721 6 C py + 51 -1.012432 6 C s 61 -1.004170 7 C px + + Vector 69 Occ=0.000000D+00 E= 3.369221D-01 + MO Center= 4.6D-01, 5.4D-01, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.025357 7 C s 108 2.021419 12 C pz + 53 -1.437910 6 C py 8 -1.402073 1 C py + 78 -1.377043 9 O s 51 1.310334 6 C s + 24 -1.063081 3 C s 6 -0.937850 1 C s + 116 0.923363 13 O py 17 -0.766993 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.586304D-01 + MO Center= -3.1D-01, -7.2D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.923235 6 C s 97 -1.835139 11 C px + 33 -1.675966 4 C s 52 -1.478054 6 C px + 17 -1.445220 2 C py 96 -1.408797 11 C s + 61 1.127069 7 C px 60 0.814079 7 C s + 98 0.763029 11 C py 16 0.721599 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.897052D-01 + MO Center= 7.7D-02, -1.2D+00, -3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.291231 1 C s 60 -2.218422 7 C s + 51 2.094364 6 C s 25 2.002768 3 C px + 98 -1.373644 11 C py 69 -1.342881 8 O s + 35 1.217972 4 C py 61 1.222592 7 C px + 53 1.190702 6 C py 52 1.136592 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.926053D-01 + MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.260324 1 C s 15 -2.134238 2 C s + 53 1.995104 6 C py 33 1.834016 4 C s + 24 -1.822350 3 C s 62 -1.505215 7 C py + 8 1.495922 1 C py 16 1.497705 2 C px + 34 -1.443975 4 C px 26 -1.352436 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.965475D-01 + MO Center= -3.8D-03, -5.2D-02, 2.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.374851 6 C py 61 2.126032 7 C px + 6 1.869378 1 C s 8 1.802083 1 C py + 15 -1.746017 2 C s 34 -1.587830 4 C px + 16 1.574161 2 C px 24 -1.518942 3 C s + 33 1.348449 4 C s 26 -1.212767 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.067269D-01 + MO Center= 5.6D-01, 9.8D-02, 9.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.852545 1 C s 15 -1.688549 2 C s + 33 1.593124 4 C s 24 -1.510472 3 C s + 26 -1.184824 3 C py 52 -1.151202 6 C px + 60 1.156517 7 C s 62 -1.085927 7 C py + 34 -1.038470 4 C px 7 0.932672 1 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262144000 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 500 5 0 2495 2495 + data(b): 2.62e+08 2.62e+06 0.00e+00 1.31e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03751688 y = -0.03291984 z = 0.06500124 + + moments of inertia (a.u.) + ------------------ + 2475.259731399725 5.020328423536 19.165867781153 + 5.020328423536 1638.241461796564 -35.591989071850 + 19.165867781153 -35.591989071850 3708.045893857251 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650101 0.097250 0.097250 0.455600 + 1 0 1 0 0.244046 0.266853 0.266853 -0.289660 + 1 0 0 1 -0.776158 -2.649264 -2.649264 4.522370 + + 2 2 0 0 -51.769706 -411.866053 -411.866053 771.962400 + 2 1 1 0 -6.656759 3.966518 3.966518 -14.589794 + 2 1 0 1 -0.292215 6.588568 6.588568 -13.469350 + 2 0 2 0 -44.876705 -659.107885 -659.107885 1273.339064 + 2 0 1 1 -2.952639 -4.198727 -4.198727 5.444816 + 2 0 0 2 -60.399846 -83.449234 -83.449234 106.498623 + + + Parallel integral file used 500 records with 0 large values + + Line search: + step= 1.00 grad=-9.8D-04 hess= 3.6D-04 energy= -648.495007 mode=downhill + new step= 1.37 predicted energy= -648.495057 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34016875 -2.32869694 0.19953241 + 2 C 6.0000 1.94714206 -0.83551501 -0.36667046 + 3 C 6.0000 0.90487355 -2.95407820 0.17956684 + 4 C 6.0000 2.05435811 -2.20447163 -0.10706142 + 5 C 6.0000 0.50406378 3.48778124 -0.27141857 + 6 C 6.0000 -0.47190140 -0.95078761 -0.06039128 + 7 C 6.0000 0.69859690 -0.21848140 -0.33587788 + 8 O 8.0000 -2.84812465 -1.07986686 0.26726156 + 9 O 8.0000 0.64963298 1.84483800 1.54146673 + 10 O 8.0000 -1.97347701 0.93196575 -0.31768849 + 11 C 6.0000 -1.84832745 -0.40863034 -0.01602108 + 12 C 6.0000 0.60595246 2.12807998 0.34948850 + 13 O 8.0000 0.65363575 1.15580517 -0.65881471 + 14 H 1.0000 -2.91798406 1.18312423 -0.25526779 + 15 H 1.0000 -1.24080048 -2.88733108 0.41781224 + 16 H 1.0000 2.81897243 -0.23567803 -0.59568264 + 17 H 1.0000 0.97882608 -4.01528682 0.38596632 + 18 H 1.0000 3.02871327 -2.67996577 -0.12794977 + 19 H 1.0000 -0.39035117 3.53814094 -0.89876286 + 20 H 1.0000 0.44639699 4.23507398 0.52016004 + 21 H 1.0000 1.37557869 3.68820928 -0.90256347 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 776.0779861906 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5295463430 -0.1144723586 4.9669467034 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 284.8 + Time prior to 1st pass: 284.8 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.937D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4947600538 -1.42D+03 3.51D-04 1.09D-03 303.3 + d= 0,ls=0.0,diis 2 -648.4950499896 -2.90D-04 6.21D-05 1.83D-05 308.9 + d= 0,ls=0.0,diis 3 -648.4950524387 -2.45D-06 2.86D-05 1.46D-05 314.6 + d= 0,ls=0.0,diis 4 -648.4950539096 -1.47D-06 1.11D-05 2.10D-06 320.3 + d= 0,ls=0.0,diis 5 -648.4950540883 -1.79D-07 4.42D-06 5.82D-07 325.9 + + + Total DFT energy = -648.495054088255 + One electron energy = -2423.492532914551 + Coulomb energy = 1085.044915043016 + Exchange-Corr. energy = -86.125422407363 + Nuclear repulsion energy = 776.077986190644 + + Numeric. integr. density = 94.000016549649 + + Total iterative time = 41.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019889D+01 + MO Center= 5.0D-01, 3.5D+00, -2.7D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122991D+00 + MO Center= -1.6D+00, 3.9D-01, -5.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320456 10 O s 83 0.300909 10 O s + 92 0.214991 11 C s 65 0.207415 8 O s + 69 0.191675 8 O s 114 0.186952 13 O s + 110 0.155055 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114447D+00 + MO Center= 1.9D-02, 1.1D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324366 13 O s 110 0.290726 13 O s + 74 0.218179 9 O s 78 0.212310 9 O s + 101 0.208553 12 C s 87 -0.165588 10 O s + 83 -0.151209 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038930D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.348867 9 O s 114 -0.348478 13 O s + 78 0.344843 9 O s 110 -0.277113 13 O s + 104 0.218208 12 C pz 73 -0.157906 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030420D+00 + MO Center= -2.3D+00, -2.1D-01, 1.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.370451 8 O s 87 -0.353952 10 O s + 65 0.344935 8 O s 83 -0.300229 10 O s + 94 -0.184736 11 C py 64 -0.158055 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.827657D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201726 6 C s 2 0.179329 1 C s + 56 0.173768 7 C s 11 0.169826 2 C s + 20 0.166164 3 C s 29 0.166914 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.924318D-01 + MO Center= 5.8D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227026 4 C s 47 -0.221698 6 C s + 20 0.166101 3 C s 33 0.162490 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860019D-01 + MO Center= 5.3D-01, 8.8D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.198143 1 C s 11 -0.193103 2 C s + 38 0.180156 5 C s 42 0.161084 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515700D-01 + MO Center= 6.5D-01, 8.0D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.263175 5 C s 42 0.241242 5 C s + 20 -0.184849 3 C s 11 0.152879 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.829649D-01 + MO Center= -2.6D-01, -5.9D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.210624 11 C s 29 0.192859 4 C s + 96 0.174916 11 C s 84 0.171994 10 O px + 85 -0.162132 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487848D-01 + MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260122 13 O py 20 -0.172540 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.130285D-01 + MO Center= 2.9D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213525 7 C px 85 -0.189559 10 O py + 48 -0.159892 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.916802D-01 + MO Center= 1.4D-01, -2.9D-01, -1.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197733 13 O py 58 0.188404 7 C py + 85 0.176400 10 O py 94 -0.166883 11 C py + 48 -0.156322 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.334615D-01 + MO Center= 8.8D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.196765 11 C py 22 -0.188750 3 C py + 13 0.184878 2 C py 85 0.182298 10 O py + 124 0.159204 17 H s 48 -0.156004 6 C px + 6 -0.154311 1 C s 93 0.150825 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.088344D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203481 8 O s 30 0.197232 4 C px + 57 -0.196299 7 C px 4 -0.164486 1 C py + 12 0.162078 2 C px 111 -0.161847 13 O px + + Vector 28 Occ=2.000000D+00 E=-4.984188D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287330 12 C py 41 0.212971 5 C pz + 76 0.208703 9 O py 40 -0.196317 5 C py + 105 0.169229 12 C s 101 0.163208 12 C s + 78 -0.161207 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859881D-01 + MO Center= 5.4D-01, -3.1D-01, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199149 4 C px 126 0.161857 18 H s + 31 -0.159739 4 C py 113 0.155490 13 O pz + 85 -0.152125 10 O py 51 0.150675 6 C s + + Vector 30 Occ=2.000000D+00 E=-4.730806D-01 + MO Center= 4.6D-01, 7.8D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.288215 9 O s 77 0.247488 9 O pz + 113 -0.216427 13 O pz 51 0.156060 6 C s + 104 -0.153160 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.705905D-01 + MO Center= -1.3D+00, -7.0D-01, 1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.277889 8 O s 84 0.255908 10 O px + 67 -0.215262 8 O py 87 0.216056 10 O s + 66 -0.198860 8 O px 65 0.164270 8 O s + 57 0.158869 7 C px 92 -0.157250 11 C s + 12 -0.150788 2 C px 88 0.150403 10 O px + + Vector 32 Occ=2.000000D+00 E=-4.607564D-01 + MO Center= 1.4D-01, 1.2D+00, 2.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.256287 5 C px 102 0.223159 12 C px + 75 0.161971 9 O px 69 0.159623 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.540142D-01 + MO Center= -1.4D+00, -1.2D-01, 1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.305398 11 C pz 86 0.279858 10 O pz + 68 0.258880 8 O pz 90 0.177186 10 O pz + 99 0.169286 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.512912D-01 + MO Center= 5.0D-01, -8.1D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231800 1 C py 12 0.212849 2 C px + 13 0.193443 2 C py 122 0.187682 16 H s + 49 -0.168977 6 C py 120 -0.164280 15 H s + 3 0.159506 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.173867D-01 + MO Center= 5.0D-01, 2.7D+00, 5.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.342370 5 C pz 130 0.260151 20 H s + 131 0.212066 20 H s 40 0.206062 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.086363D-01 + MO Center= 5.4D-01, -5.3D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.269689 9 O pz 104 -0.200369 12 C pz + 22 0.193793 3 C py 113 0.189336 13 O pz + 81 0.150052 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.031231D-01 + MO Center= -1.2D+00, 2.9D-01, -1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.285888 10 O px 66 0.282044 8 O px + 85 0.185975 10 O py 87 0.184901 10 O s + 53 -0.182875 6 C py 97 0.183164 11 C px + 70 0.170359 8 O px 51 -0.165134 6 C s + 93 -0.155071 11 C px 52 0.153911 6 C px + + Vector 38 Occ=2.000000D+00 E=-3.942303D-01 + MO Center= 7.2D-01, 4.9D-01, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.241746 5 C px 111 -0.240915 13 O px + 21 0.217515 3 C px 30 -0.194251 4 C px + 3 -0.187079 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.831205D-01 + MO Center= 6.1D-01, -1.3D+00, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212065 4 C py 4 0.193104 1 C py + 22 -0.178957 3 C py 23 0.174259 3 C pz + 14 0.170734 2 C pz 13 -0.153223 2 C py + 124 0.153743 17 H s 50 0.150436 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.705964D-01 + MO Center= 3.0D-01, 2.1D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290627 9 O px 102 0.194906 12 C px + 57 -0.185462 7 C px 79 0.185058 9 O px + 30 -0.175506 4 C px 21 0.172595 3 C px + 3 -0.170976 1 C px 39 -0.156157 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.634626D-01 + MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277498 13 O pz 117 0.190377 13 O pz + 5 -0.185350 1 C pz 32 -0.185429 4 C pz + 112 -0.176325 13 O py 49 -0.153335 6 C py + 77 0.152663 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.234096D-01 + MO Center= -2.0D+00, 2.0D-02, -8.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.466318 10 O pz 68 -0.383980 8 O pz + 90 0.363346 10 O pz 72 -0.271696 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.099959D-01 + MO Center= 5.6D-01, 1.0D+00, 9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.492264 13 O px 115 0.366236 13 O px + 75 -0.358540 9 O px 79 -0.259056 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.878850D-01 + MO Center= -1.7D+00, -2.0D-01, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430816 8 O py 71 0.285109 8 O py + 66 -0.281390 8 O px 76 -0.276135 9 O py + 51 0.244399 6 C s 85 0.208211 10 O py + 89 0.198850 10 O py 98 0.198563 11 C py + 80 -0.178033 9 O py 52 -0.175612 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.850626D-01 + MO Center= -1.1D-01, 9.0D-01, 7.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483150 9 O py 80 0.312338 9 O py + 67 0.239232 8 O py 42 -0.202614 5 C s + 114 0.190660 13 O s 66 -0.161752 8 O px + 71 0.161058 8 O py 107 0.154641 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.741114D-01 + MO Center= 3.9D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.315054 6 C pz 32 0.288091 4 C pz + 14 0.251112 2 C pz 5 -0.241942 1 C pz + 54 -0.230946 6 C pz 68 0.217046 8 O pz + 36 0.204436 4 C pz 18 0.175827 2 C pz + 72 0.158984 8 O pz 9 -0.157477 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.625289D-01 + MO Center= 7.3D-01, -9.0D-01, -1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294020 3 C pz 59 -0.290876 7 C pz + 113 0.244289 13 O pz 14 -0.212494 2 C pz + 27 0.212258 3 C pz 117 0.200084 13 O pz + 5 0.190071 1 C pz 63 -0.173970 7 C pz + 76 0.167776 9 O py 18 -0.162259 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.397516D-02 + MO Center= -4.3D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327198 11 C pz 36 0.322380 4 C pz + 54 0.282193 6 C pz 32 0.278117 4 C pz + 68 -0.272677 8 O pz 72 -0.262629 8 O pz + 9 -0.254101 1 C pz 99 0.245272 11 C pz + 59 -0.229742 7 C pz 63 -0.227358 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.835993D-02 + MO Center= 8.0D-01, -1.0D+00, -2.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.393847 2 C pz 9 0.390326 1 C pz + 27 -0.369797 3 C pz 63 -0.338719 7 C pz + 59 -0.316899 7 C pz 14 0.299740 2 C pz + 5 0.296413 1 C pz 23 -0.277238 3 C pz + 102 0.199323 12 C px 106 0.184649 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.387424D-03 + MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.530429 12 C px 106 0.447266 12 C px + 79 -0.376303 9 O px 75 -0.372916 9 O px + 129 0.324805 19 H s 133 -0.316249 21 H s + 15 0.219781 2 C s 61 -0.218051 7 C px + 111 -0.212887 13 O px 51 -0.200345 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.933139D-02 + MO Center= -2.9D-01, -1.2D+00, -3.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451585 4 C pz 95 -0.442333 11 C pz + 99 -0.426961 11 C pz 27 -0.332228 3 C pz + 54 0.314999 6 C pz 18 -0.309209 2 C pz + 32 0.290522 4 C pz 72 0.275645 8 O pz + 50 0.255468 6 C pz 68 0.252893 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.073460D-02 + MO Center= -2.5D+00, 9.9D-01, -2.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.321298 14 H s 87 -0.828721 10 O s + 96 0.523218 11 C s 52 0.438995 6 C px + 88 0.438708 10 O px 60 -0.393544 7 C s + 129 0.341742 19 H s 42 -0.339207 5 C s + 51 -0.275329 6 C s 84 0.272220 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.446036D-02 + MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.960970 18 H s 123 0.841907 16 H s + 33 -0.794967 4 C s 125 0.725745 17 H s + 24 -0.651876 3 C s 42 0.526410 5 C s + 15 -0.502295 2 C s 121 0.487397 15 H s + 114 0.452904 13 O s 6 -0.438691 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.095026D-01 + MO Center= 6.7D-01, 2.9D+00, -4.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.137890 5 C s 133 -1.173519 21 H s + 131 -0.937675 20 H s 129 -0.840926 19 H s + 105 -0.688106 12 C s 114 0.445352 13 O s + 123 -0.445296 16 H s 119 0.338888 14 H s + 125 -0.336348 17 H s 16 0.292042 2 C px + + Vector 55 Occ=0.000000D+00 E= 1.278574D-01 + MO Center= 8.0D-01, -1.3D-02, -1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.076283 17 H s 24 -0.754145 3 C s + 133 -0.731244 21 H s 45 -0.688533 5 C pz + 129 -0.682597 19 H s 131 0.603884 20 H s + 114 -0.580188 13 O s 26 0.518921 3 C py + 127 0.489264 18 H s 123 -0.444576 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.401255D-01 + MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.235153 16 H s 24 0.975835 3 C s + 121 -0.936794 15 H s 15 -0.891990 2 C s + 125 -0.808733 17 H s 33 -0.628528 4 C s + 129 -0.610272 19 H s 127 0.603322 18 H s + 6 0.595932 1 C s 7 -0.577795 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.504365D-01 + MO Center= 4.4D-01, -5.1D-01, -8.0D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.776754 12 C s 131 -0.733205 20 H s + 44 0.523318 5 C py 54 0.513026 6 C pz + 33 0.482462 4 C s 127 -0.477447 18 H s + 9 -0.465265 1 C pz 27 0.403766 3 C pz + 36 -0.378520 4 C pz 18 0.352320 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.599185D-01 + MO Center= 6.4D-01, 1.1D+00, 9.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.340951 20 H s 6 -0.785640 1 C s + 127 -0.778317 18 H s 121 0.736234 15 H s + 44 -0.665469 5 C py 133 -0.661142 21 H s + 96 0.643490 11 C s 45 -0.640048 5 C pz + 33 0.538381 4 C s 15 -0.533247 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.657167D-01 + MO Center= 1.6D+00, 7.7D-03, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.392746 18 H s 129 1.028066 19 H s + 123 -1.013052 16 H s 16 0.948586 2 C px + 34 -0.911843 4 C px 33 -0.897870 4 C s + 43 0.826276 5 C px 6 0.751408 1 C s + 125 -0.746240 17 H s 133 -0.725010 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.729613D-01 + MO Center= 9.5D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.159798 19 H s 133 -1.123082 21 H s + 43 1.010175 5 C px 123 0.956805 16 H s + 127 -0.698444 18 H s 16 -0.663648 2 C px + 125 0.566870 17 H s 34 0.539774 4 C px + 62 0.541424 7 C py 26 0.502509 3 C py + + Vector 61 Occ=0.000000D+00 E= 1.837055D-01 + MO Center= -4.9D-02, -1.6D+00, 2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.489284 15 H s 125 -1.129711 17 H s + 15 -1.060276 2 C s 60 0.991772 7 C s + 105 0.936666 12 C s 24 0.928788 3 C s + 8 0.825502 1 C py 26 -0.771788 3 C py + 7 0.691524 1 C px 35 0.666244 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151100D-01 + MO Center= -1.0D+00, -3.9D-02, -3.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.025320 11 C s 6 1.193650 1 C s + 105 1.102121 12 C s 52 0.839336 6 C px + 33 -0.776055 4 C s 121 -0.701978 15 H s + 51 -0.661170 6 C s 89 0.594807 10 O py + 87 -0.548587 10 O s 25 0.510710 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286945D-01 + MO Center= 1.2D-01, 1.5D+00, -1.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.014762 12 C s 42 -1.297016 5 C s + 44 1.022297 5 C py 96 -0.937413 11 C s + 24 -0.836881 3 C s 45 -0.770209 5 C pz + 107 0.730972 12 C py 15 0.593517 2 C s + 60 -0.534270 7 C s 116 -0.493285 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403350D-01 + MO Center= 1.7D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.174477 7 C s 33 -1.101589 4 C s + 51 -1.021066 6 C s 16 0.979677 2 C px + 26 0.958877 3 C py 125 0.833244 17 H s + 17 -0.727241 2 C py 62 -0.674946 7 C py + 98 -0.658813 11 C py 42 -0.607522 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.698415D-01 + MO Center= 3.9D-01, 1.1D+00, 8.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.544243 12 C py 42 1.410925 5 C s + 44 -0.979434 5 C py 6 -0.783792 1 C s + 53 -0.781234 6 C py 78 -0.762980 9 O s + 24 -0.663347 3 C s 8 -0.638227 1 C py + 123 -0.618560 16 H s 108 0.610214 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806287D-01 + MO Center= -9.1D-04, -1.1D+00, 4.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.971420 4 C s 6 -1.442970 1 C s + 25 -1.378867 3 C px 96 1.167167 11 C s + 17 1.003391 2 C py 34 -0.975515 4 C px + 69 -0.889425 8 O s 97 -0.838877 11 C px + 51 0.808462 6 C s 7 -0.657317 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.106807D-01 + MO Center= 7.0D-01, -4.6D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.351494 3 C s 108 1.475467 12 C pz + 7 -1.331492 1 C px 78 -1.286663 9 O s + 53 1.054761 6 C py 35 1.023603 4 C py + 8 1.011791 1 C py 26 1.014414 3 C py + 34 0.893090 4 C px 17 0.885250 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.186438D-01 + MO Center= 5.6D-01, -1.2D+00, -2.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.454541 2 C s 35 -1.480998 4 C py + 97 -1.318094 11 C px 6 1.307946 1 C s + 8 1.129600 1 C py 16 -1.044972 2 C px + 52 -1.040263 6 C px 53 1.012345 6 C py + 61 -1.002194 7 C px 69 -0.984282 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.366431D-01 + MO Center= 4.5D-01, 4.5D-01, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.078872 7 C s 108 1.976463 12 C pz + 53 -1.464642 6 C py 8 -1.436244 1 C py + 51 1.359729 6 C s 78 -1.328139 9 O s + 24 -1.096883 3 C s 6 -0.951587 1 C s + 116 0.930004 13 O py 17 -0.809874 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593845D-01 + MO Center= -3.1D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.921030 6 C s 97 -1.852075 11 C px + 33 -1.653830 4 C s 52 -1.479449 6 C px + 17 -1.428116 2 C py 96 -1.414656 11 C s + 61 1.125234 7 C px 60 0.775858 7 C s + 98 0.763202 11 C py 16 0.712040 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.901096D-01 + MO Center= 7.8D-02, -1.2D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.284173 1 C s 60 -2.212595 7 C s + 51 2.107112 6 C s 25 2.004659 3 C px + 98 -1.368458 11 C py 69 -1.347965 8 O s + 35 1.226705 4 C py 61 1.229151 7 C px + 53 1.182179 6 C py 52 1.142648 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.924777D-01 + MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.291640 1 C s 15 -2.173640 2 C s + 53 2.011759 6 C py 33 1.858814 4 C s + 24 -1.847638 3 C s 62 -1.536897 7 C py + 16 1.519915 2 C px 8 1.497605 1 C py + 34 -1.457058 4 C px 26 -1.373830 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.970081D-01 + MO Center= 7.0D-02, -1.3D-01, 2.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.432074 6 C py 61 2.118547 7 C px + 6 1.998225 1 C s 15 -1.881523 2 C s + 8 1.837373 1 C py 34 -1.649538 4 C px + 16 1.634044 2 C px 24 -1.616982 3 C s + 33 1.456374 4 C s 26 -1.292258 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.070541D-01 + MO Center= 4.9D-01, 1.6D-01, 1.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.692036 1 C s 15 -1.536770 2 C s + 33 1.483514 4 C s 24 -1.390075 3 C s + 52 -1.192362 6 C px 60 1.139305 7 C s + 26 -1.083227 3 C py 62 -1.034639 7 C py + 7 0.970161 1 C px 34 -0.890231 4 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03661974 y = -0.03085664 z = 0.07029650 + + moments of inertia (a.u.) + ------------------ + 2473.980696912675 11.902107560465 22.555145753585 + 11.902107560465 1631.982509724453 -38.958419050550 + 22.555145753585 -38.958419050550 3702.465620424217 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.654766 0.062610 0.062610 0.529546 + 1 0 1 0 0.243771 0.179122 0.179122 -0.114472 + 1 0 0 1 -0.781959 -2.874453 -2.874453 4.966947 + + 2 2 0 0 -51.789736 -410.478435 -410.478435 769.167133 + 2 1 1 0 -6.630348 5.794032 5.794032 -18.218413 + 2 1 0 1 -0.289011 7.486916 7.486916 -15.262843 + 2 0 2 0 -44.886247 -658.916163 -658.916163 1272.946079 + 2 0 1 1 -2.986294 -5.047112 -5.047112 7.107931 + 2 0 0 2 -60.386876 -83.216473 -83.216473 106.046070 + + + Parallel integral file used 501 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.642826 -4.400599 0.377062 -0.001040 0.000300 0.000126 + 2 C 3.679565 -1.578894 -0.692907 -0.000706 0.001862 -0.000528 + 3 C 1.709963 -5.582398 0.339332 -0.000434 -0.001244 0.000090 + 4 C 3.882174 -4.165847 -0.202317 0.001052 0.000083 0.000391 + 5 C 0.952542 6.590951 -0.512907 0.000125 -0.000825 -0.003235 + 6 C -0.891764 -1.796728 -0.114123 -0.000099 -0.000280 -0.000172 + 7 C 1.320157 -0.412870 -0.634717 0.003065 -0.003634 -0.000005 + 8 O -5.382175 -2.040652 0.505051 0.003051 0.002826 -0.000345 + 9 O 1.227628 3.486238 2.912950 0.000032 -0.001419 -0.000313 + 10 O -3.729331 1.761160 -0.600344 -0.003111 -0.000010 0.000057 + 11 C -3.492832 -0.772199 -0.030275 -0.002228 -0.002371 -0.000362 + 12 C 1.145084 4.021488 0.660438 0.001688 0.001749 0.000845 + 13 O 1.235192 2.184155 -1.244979 -0.004145 0.001927 0.002833 + 14 H -5.514190 2.235781 -0.482386 0.002407 -0.000029 -0.000486 + 15 H -2.344773 -5.456265 0.789551 0.000914 0.000463 -0.000080 + 16 H 5.327085 -0.445367 -1.125677 -0.000222 -0.000301 -0.000171 + 17 H 1.849713 -7.587792 0.729371 -0.000260 0.000382 0.000023 + 18 H 5.723438 -5.064401 -0.241790 -0.000179 0.000263 -0.000021 + 19 H -0.737657 6.686117 -1.698416 -0.000368 0.000449 0.000480 + 20 H 0.843568 8.003129 0.982960 -0.000033 -0.000751 0.000265 + 21 H 2.599467 6.969705 -1.705598 0.000492 0.000561 0.000609 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.61 | + ---------------------------------------- + | WALL | 0.08 | 15.65 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -648.49505409 -6.7D-04 0.00408 0.00068 0.05613 0.13204 368.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39342 0.00012 + 2 Stretch 1 6 1.40838 -0.00051 + 3 Stretch 1 15 1.08206 -0.00102 + 4 Stretch 2 4 1.39747 0.00037 + 5 Stretch 2 7 1.39303 -0.00125 + 6 Stretch 2 16 1.08275 -0.00031 + 7 Stretch 3 4 1.40192 0.00093 + 8 Stretch 3 17 1.08362 -0.00039 + 9 Stretch 4 18 1.08439 -0.00028 + 10 Stretch 5 12 1.49823 0.00025 + 11 Stretch 5 19 1.09365 0.00005 + 12 Stretch 5 20 1.09012 -0.00032 + 13 Stretch 5 21 1.09456 0.00014 + 14 Stretch 6 7 1.40792 -0.00051 + 15 Stretch 6 11 1.48002 0.00001 + 16 Stretch 7 13 1.41243 0.00137 + 17 Stretch 8 11 1.23709 -0.00408 + 18 Stretch 9 12 1.22595 0.00003 + 19 Stretch 10 11 1.37981 0.00012 + 20 Stretch 10 14 0.97932 -0.00236 + 21 Stretch 12 13 1.40152 -0.00120 + 22 Bend 1 3 4 119.70764 -0.00045 + 23 Bend 1 3 17 119.85296 0.00009 + 24 Bend 1 6 7 117.85460 0.00032 + 25 Bend 1 6 11 116.09408 0.00057 + 26 Bend 2 4 3 119.92483 -0.00037 + 27 Bend 2 4 18 119.66318 0.00010 + 28 Bend 2 7 6 121.27007 0.00097 + 29 Bend 2 7 13 117.02990 0.00031 + 30 Bend 3 1 6 121.33408 -0.00021 + 31 Bend 3 1 15 120.98956 0.00005 + 32 Bend 3 4 18 120.41197 0.00027 + 33 Bend 4 2 7 119.90481 -0.00027 + 34 Bend 4 2 16 121.34613 0.00008 + 35 Bend 4 3 17 120.43939 0.00036 + 36 Bend 5 12 9 127.95512 0.00104 + 37 Bend 5 12 13 109.49623 -0.00031 + 38 Bend 6 1 15 117.67626 0.00016 + 39 Bend 6 7 13 121.62511 -0.00127 + 40 Bend 6 11 8 124.03634 0.00039 + 41 Bend 6 11 10 115.70302 -0.00007 + 42 Bend 7 2 16 118.74894 0.00019 + 43 Bend 7 6 11 126.05132 -0.00089 + 44 Bend 7 13 12 120.76934 0.00059 + 45 Bend 8 11 10 120.26062 -0.00031 + 46 Bend 9 12 13 122.54821 -0.00074 + 47 Bend 11 10 14 108.82721 0.00064 + 48 Bend 12 5 19 109.58054 0.00035 + 49 Bend 12 5 20 108.95317 -0.00081 + 50 Bend 12 5 21 110.54861 0.00030 + 51 Bend 19 5 20 109.98052 -0.00002 + 52 Bend 19 5 21 108.17846 0.00021 + 53 Bend 20 5 21 109.59075 -0.00001 + 54 Torsion 1 3 4 2 0.20564 0.00004 + 55 Torsion 1 3 4 18 -179.85385 0.00003 + 56 Torsion 1 6 7 2 0.72640 0.00027 + 57 Torsion 1 6 7 13 177.48503 0.00046 + 58 Torsion 1 6 11 8 2.11888 0.00036 + 59 Torsion 1 6 11 10 -177.82258 0.00039 + 60 Torsion 2 4 3 17 -179.75768 0.00001 + 61 Torsion 2 7 6 11 -179.27285 0.00037 + 62 Torsion 2 7 13 12 -99.11023 0.00105 + 63 Torsion 3 1 6 7 -0.31475 -0.00011 + 64 Torsion 3 1 6 11 179.68457 -0.00020 + 65 Torsion 3 4 2 7 0.19817 0.00009 + 66 Torsion 3 4 2 16 -179.67468 -0.00005 + 67 Torsion 4 2 7 6 -0.67673 -0.00025 + 68 Torsion 4 2 7 13 -177.57841 -0.00038 + 69 Torsion 4 3 1 6 -0.14270 -0.00003 + 70 Torsion 4 3 1 15 179.97007 -0.00007 + 71 Torsion 5 12 13 7 -177.51526 -0.00025 + 72 Torsion 6 1 3 17 179.82083 0.00000 + 73 Torsion 6 7 2 16 179.19941 -0.00011 + 74 Torsion 6 7 13 12 83.99986 0.00084 + 75 Torsion 6 11 10 14 -179.79946 -0.00009 + 76 Torsion 7 2 4 18 -179.74279 0.00010 + 77 Torsion 7 6 1 15 179.57609 -0.00007 + 78 Torsion 7 6 11 8 -177.88186 0.00027 + 79 Torsion 7 6 11 10 2.17668 0.00029 + 80 Torsion 7 13 12 9 2.70800 -0.00024 + 81 Torsion 8 11 10 14 0.25671 -0.00007 + 82 Torsion 9 12 5 19 -121.79214 0.00027 + 83 Torsion 9 12 5 20 -1.41989 -0.00005 + 84 Torsion 9 12 5 21 119.06682 -0.00039 + 85 Torsion 11 6 1 15 -0.42459 -0.00016 + 86 Torsion 11 6 7 13 -2.51422 0.00056 + 87 Torsion 13 7 2 16 2.29772 -0.00024 + 88 Torsion 13 12 5 19 58.44654 0.00028 + 89 Torsion 13 12 5 20 178.81879 -0.00004 + 90 Torsion 13 12 5 21 -60.69451 -0.00038 + 91 Torsion 15 1 3 17 -0.06640 -0.00004 + 92 Torsion 16 2 4 18 0.38436 -0.00005 + 93 Torsion 17 3 4 18 0.18283 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 357.0 + Time prior to 1st pass: 357.0 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.940D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4941575710 -1.42D+03 6.72D-04 4.06D-03 375.5 + d= 0,ls=0.0,diis 2 -648.4952510312 -1.09D-03 1.54D-04 9.45D-05 381.2 + d= 0,ls=0.0,diis 3 -648.4952367569 1.43D-05 9.33D-05 3.14D-04 386.8 + d= 0,ls=0.0,diis 4 -648.4952676918 -3.09D-05 1.93D-05 6.96D-06 392.4 + d= 0,ls=0.0,diis 5 -648.4952680904 -3.99D-07 9.21D-06 3.28D-06 398.1 + + + Total DFT energy = -648.495268090419 + One electron energy = -2423.575046449205 + Coulomb energy = 1085.081212932695 + Exchange-Corr. energy = -86.124230827194 + Nuclear repulsion energy = 776.122796253285 + + Numeric. integr. density = 94.000019235567 + + Total iterative time = 41.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019880D+01 + MO Center= 5.1D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122701D+00 + MO Center= -1.5D+00, 4.7D-01, -3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.312850 10 O s 83 0.293283 10 O s + 92 0.207280 11 C s 114 0.206666 13 O s + 65 0.197875 8 O s 69 0.183207 8 O s + 110 0.172401 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114734D+00 + MO Center= -1.3D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.315933 13 O s 110 0.283081 13 O s + 74 0.209725 9 O s 78 0.203860 9 O s + 101 0.201339 12 C s 87 -0.185506 10 O s + 83 -0.170065 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039859D+00 + MO Center= 6.0D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351645 9 O s 78 0.347573 9 O s + 114 -0.348507 13 O s 110 -0.276351 13 O s + 104 0.219122 12 C pz 73 -0.159175 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029814D+00 + MO Center= -2.3D+00, -2.4D-01, 2.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.374579 8 O s 87 -0.352665 10 O s + 65 0.348746 8 O s 83 -0.298543 10 O s + 94 -0.186438 11 C py 64 -0.159784 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.824933D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201139 6 C s 2 0.179288 1 C s + 56 0.173204 7 C s 11 0.169839 2 C s + 20 0.166739 3 C s 29 0.167483 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.924740D-01 + MO Center= 5.9D-01, -7.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.224228 4 C s 47 -0.216773 6 C s + 20 0.168911 3 C s 33 0.160263 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862888D-01 + MO Center= 5.2D-01, 6.1D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197364 1 C s 11 -0.194892 2 C s + 38 0.177517 5 C s 42 0.158597 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515849D-01 + MO Center= 6.5D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.260993 5 C s 42 0.239182 5 C s + 20 -0.186285 3 C s 11 0.154824 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830617D-01 + MO Center= -2.5D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209822 11 C s 29 0.192704 4 C s + 96 0.174225 11 C s 84 0.171047 10 O px + 85 -0.160353 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487827D-01 + MO Center= 5.4D-01, -1.5D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260571 13 O py 20 -0.171689 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129798D-01 + MO Center= 4.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.214904 7 C px 85 -0.186284 10 O py + 48 -0.163364 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.917919D-01 + MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195689 13 O py 58 0.186622 7 C py + 85 0.179300 10 O py 94 -0.168573 11 C py + 48 -0.154622 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.332183D-01 + MO Center= 9.9D-02, -1.1D+00, -1.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.196197 11 C py 22 -0.189340 3 C py + 13 0.186172 2 C py 85 0.182709 10 O py + 124 0.159189 17 H s 48 -0.154912 6 C px + 6 -0.153746 1 C s 93 0.150348 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.089431D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203679 8 O s 30 0.197468 4 C px + 57 -0.194556 7 C px 4 -0.164317 1 C py + 111 -0.163428 13 O px 12 0.161741 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987468D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288759 12 C py 41 0.215713 5 C pz + 76 0.208653 9 O py 40 -0.196335 5 C py + 105 0.170014 12 C s 101 0.163970 12 C s + 78 -0.161793 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859866D-01 + MO Center= 5.3D-01, -2.9D-01, -5.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.198176 4 C px 126 0.161337 18 H s + 31 -0.158325 4 C py 113 0.157331 13 O pz + 85 -0.154608 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.733796D-01 + MO Center= 4.5D-01, 7.4D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.287058 9 O s 77 0.247445 9 O pz + 113 -0.217353 13 O pz 51 0.161647 6 C s + 104 -0.150879 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.708122D-01 + MO Center= -1.2D+00, -6.7D-01, 3.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.275590 8 O s 84 0.253565 10 O px + 67 -0.212950 8 O py 87 0.213723 10 O s + 66 -0.198358 8 O px 65 0.163441 8 O s + 92 -0.157559 11 C s 57 0.153832 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.606376D-01 + MO Center= 1.1D-01, 1.2D+00, 1.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.254203 5 C px 102 0.222255 12 C px + 75 0.165570 9 O px 69 0.159358 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.537661D-01 + MO Center= -1.4D+00, -7.8D-02, 2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.309068 11 C pz 86 0.284095 10 O pz + 68 0.259850 8 O pz 90 0.179975 10 O pz + 99 0.170904 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.507479D-01 + MO Center= 5.5D-01, -8.7D-01, -2.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234824 1 C py 12 0.217545 2 C px + 13 0.196799 2 C py 122 0.190919 16 H s + 49 -0.169304 6 C py 120 -0.166481 15 H s + 3 0.163905 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.181147D-01 + MO Center= 5.0D-01, 2.7D+00, 4.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.340768 5 C pz 130 0.261414 20 H s + 131 0.212674 20 H s 40 0.210446 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089575D-01 + MO Center= 5.2D-01, -1.9D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.273049 9 O pz 104 -0.201566 12 C pz + 22 0.190949 3 C py 113 0.191400 13 O pz + 81 0.151985 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.032195D-01 + MO Center= -1.2D+00, 2.6D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284775 10 O px 66 0.282380 8 O px + 85 0.188881 10 O py 87 0.183438 10 O s + 97 0.182701 11 C px 53 -0.181165 6 C py + 70 0.170720 8 O px 51 -0.163639 6 C s + 52 0.154561 6 C px 93 -0.154612 11 C px + + Vector 38 Occ=2.000000D+00 E=-3.939494D-01 + MO Center= 7.2D-01, 4.8D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.242288 5 C px 111 -0.243127 13 O px + 21 0.218381 3 C px 30 -0.195707 4 C px + 3 -0.187816 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.828455D-01 + MO Center= 6.1D-01, -1.3D+00, -2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212445 4 C py 4 0.195523 1 C py + 22 -0.182889 3 C py 23 0.172263 3 C pz + 14 0.168546 2 C pz 13 -0.155841 2 C py + 124 0.155847 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.702196D-01 + MO Center= 3.0D-01, 2.7D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293532 9 O px 102 0.196575 12 C px + 79 0.186628 9 O px 57 -0.184258 7 C px + 30 -0.172806 4 C px 3 -0.168106 1 C px + 21 0.167751 3 C px 39 -0.159838 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638642D-01 + MO Center= 6.4D-01, -5.6D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276079 13 O pz 117 0.189850 13 O pz + 5 -0.185500 1 C pz 32 -0.185992 4 C pz + 112 -0.172717 13 O py 49 -0.154816 6 C py + 77 0.152390 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.235420D-01 + MO Center= -2.0D+00, 2.6D-02, -6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.461878 10 O pz 68 -0.384274 8 O pz + 90 0.360423 10 O pz 72 -0.271839 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.107969D-01 + MO Center= 5.3D-01, 9.9D-01, 9.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.485661 13 O px 115 0.361499 13 O px + 75 -0.356910 9 O px 79 -0.257218 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.879710D-01 + MO Center= -1.6D+00, -1.1D-01, 3.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.417815 8 O py 76 -0.300561 9 O py + 66 -0.275727 8 O px 71 0.276278 8 O py + 51 0.236915 6 C s 85 0.201612 10 O py + 80 -0.193830 9 O py 98 0.194024 11 C py + 89 0.192874 10 O py 52 -0.173076 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.852052D-01 + MO Center= -2.7D-01, 8.1D-01, 7.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.469329 9 O py 80 0.303425 9 O py + 67 0.260551 8 O py 42 -0.197842 5 C s + 114 0.184625 13 O s 66 -0.177531 8 O px + 71 0.175146 8 O py 51 0.150844 6 C s + 107 0.150016 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.738626D-01 + MO Center= 3.8D-01, -1.5D+00, -4.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.316353 6 C pz 32 0.288850 4 C pz + 14 0.249456 2 C pz 5 -0.240693 1 C pz + 54 -0.232482 6 C pz 68 0.219480 8 O pz + 36 0.205061 4 C pz 18 0.174621 2 C pz + 72 0.160822 8 O pz 9 -0.156604 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.622720D-01 + MO Center= 7.3D-01, -9.0D-01, -1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294174 3 C pz 59 -0.290569 7 C pz + 113 0.243856 13 O pz 14 -0.214859 2 C pz + 27 0.212379 3 C pz 117 0.200181 13 O pz + 5 0.191688 1 C pz 63 -0.174634 7 C pz + 76 0.167740 9 O py 18 -0.163588 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.430952D-02 + MO Center= -4.3D-01, -1.1D+00, -2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329297 11 C pz 36 0.321967 4 C pz + 54 0.282009 6 C pz 32 0.278010 4 C pz + 68 -0.273971 8 O pz 72 -0.263690 8 O pz + 9 -0.252858 1 C pz 99 0.246001 11 C pz + 59 -0.230659 7 C pz 63 -0.228004 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.850152D-02 + MO Center= 8.0D-01, -9.5D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.391419 2 C pz 9 0.386244 1 C pz + 27 -0.362858 3 C pz 63 -0.331788 7 C pz + 59 -0.310837 7 C pz 14 0.297191 2 C pz + 5 0.293208 1 C pz 23 -0.272055 3 C pz + 102 0.220971 12 C px 106 0.202622 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.070152D-03 + MO Center= 6.1D-01, 1.5D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.522101 12 C px 106 0.439993 12 C px + 79 -0.370245 9 O px 75 -0.366629 9 O px + 129 0.322385 19 H s 133 -0.311034 21 H s + 15 0.220107 2 C s 61 -0.215689 7 C px + 111 -0.209930 13 O px 51 -0.196673 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.931119D-02 + MO Center= -2.9D-01, -1.2D+00, -2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453045 4 C pz 95 -0.444252 11 C pz + 99 -0.428210 11 C pz 27 -0.333599 3 C pz + 54 0.316155 6 C pz 18 -0.308312 2 C pz + 32 0.291151 4 C pz 72 0.275537 8 O pz + 50 0.257177 6 C pz 68 0.253032 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.031982D-02 + MO Center= -2.6D+00, 9.9D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.325735 14 H s 87 -0.828151 10 O s + 96 0.515461 11 C s 88 0.441636 10 O px + 52 0.437551 6 C px 60 -0.389186 7 C s + 42 -0.334152 5 C s 129 0.331374 19 H s + 51 -0.275239 6 C s 84 0.274712 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.483909D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.971300 18 H s 123 0.845688 16 H s + 33 -0.803589 4 C s 125 0.737727 17 H s + 24 -0.658776 3 C s 42 0.515558 5 C s + 15 -0.503590 2 C s 121 0.488616 15 H s + 114 0.446596 13 O s 6 -0.437265 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.094271D-01 + MO Center= 6.7D-01, 2.9D+00, -4.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.144156 5 C s 133 -1.176082 21 H s + 131 -0.943316 20 H s 129 -0.845060 19 H s + 105 -0.682161 12 C s 114 0.448331 13 O s + 123 -0.441802 16 H s 119 0.331206 14 H s + 125 -0.332079 17 H s 62 -0.298119 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.282461D-01 + MO Center= 8.1D-01, 3.7D-02, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.070350 17 H s 24 -0.751795 3 C s + 133 -0.733772 21 H s 45 -0.699393 5 C pz + 129 -0.687985 19 H s 131 0.621130 20 H s + 114 -0.582170 13 O s 26 0.516161 3 C py + 127 0.481936 18 H s 123 -0.457475 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.403853D-01 + MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.237087 16 H s 24 0.975848 3 C s + 121 -0.925775 15 H s 15 -0.896204 2 C s + 125 -0.813539 17 H s 129 -0.624007 19 H s + 33 -0.615773 4 C s 127 0.589855 18 H s + 6 0.584331 1 C s 7 -0.572450 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.502326D-01 + MO Center= 4.4D-01, -6.8D-01, -2.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.757140 12 C s 131 -0.650443 20 H s + 54 0.516729 6 C pz 127 -0.504784 18 H s + 33 0.497196 4 C s 44 0.485492 5 C py + 9 -0.471138 1 C pz 27 0.412305 3 C pz + 36 -0.384016 4 C pz 121 0.375952 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.600291D-01 + MO Center= 6.2D-01, 1.3D+00, 9.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.369910 20 H s 6 -0.761853 1 C s + 127 -0.730784 18 H s 121 0.721890 15 H s + 133 -0.700257 21 H s 44 -0.688572 5 C py + 96 0.642706 11 C s 45 -0.638349 5 C pz + 15 -0.532279 2 C s 33 0.498654 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.656612D-01 + MO Center= 1.6D+00, 4.9D-03, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.401800 18 H s 129 1.042247 19 H s + 123 -0.999000 16 H s 16 0.931189 2 C px + 34 -0.911561 4 C px 33 -0.901262 4 C s + 43 0.829398 5 C px 6 0.772181 1 C s + 125 -0.734343 17 H s 133 -0.724099 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728174D-01 + MO Center= 9.8D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.143125 19 H s 133 -1.099206 21 H s + 43 0.985638 5 C px 123 0.970992 16 H s + 127 -0.719720 18 H s 16 -0.681847 2 C px + 125 0.584280 17 H s 34 0.551801 4 C px + 62 0.550475 7 C py 105 0.521993 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.839029D-01 + MO Center= -4.9D-02, -1.6D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.475072 15 H s 125 -1.120641 17 H s + 15 -1.053899 2 C s 60 0.986753 7 C s + 105 0.961240 12 C s 24 0.916024 3 C s + 8 0.807171 1 C py 26 -0.767513 3 C py + 7 0.694211 1 C px 35 0.667433 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.152246D-01 + MO Center= -1.1D+00, -1.1D-01, -1.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.051739 11 C s 6 1.209592 1 C s + 105 1.029501 12 C s 52 0.848684 6 C px + 33 -0.785930 4 C s 121 -0.734175 15 H s + 51 -0.659145 6 C s 89 0.606475 10 O py + 87 -0.559154 10 O s 25 0.505243 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.292162D-01 + MO Center= 1.6D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043795 12 C s 42 -1.317339 5 C s + 44 1.036671 5 C py 96 -0.874123 11 C s + 24 -0.847819 3 C s 45 -0.775411 5 C pz + 107 0.740422 12 C py 15 0.597247 2 C s + 60 -0.556688 7 C s 116 -0.504003 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.398575D-01 + MO Center= 1.5D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.178545 7 C s 33 -1.081096 4 C s + 51 -1.017983 6 C s 16 0.980168 2 C px + 26 0.956778 3 C py 125 0.834811 17 H s + 17 -0.711108 2 C py 62 -0.677318 7 C py + 98 -0.663447 11 C py 69 -0.602975 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691948D-01 + MO Center= 4.1D-01, 1.1D+00, 8.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.548224 12 C py 42 1.427353 5 C s + 44 -0.994270 5 C py 53 -0.773000 6 C py + 6 -0.761466 1 C s 78 -0.756687 9 O s + 24 -0.689999 3 C s 8 -0.648523 1 C py + 108 0.622841 12 C pz 123 -0.615665 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.803436D-01 + MO Center= 1.2D-02, -1.2D+00, 4.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985546 4 C s 6 -1.463151 1 C s + 25 -1.383108 3 C px 96 1.143282 11 C s + 17 1.012366 2 C py 34 -0.986621 4 C px + 69 -0.877997 8 O s 97 -0.834895 11 C px + 51 0.821485 6 C s 7 -0.640882 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.114276D-01 + MO Center= 7.4D-01, -4.9D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.374407 3 C s 108 1.468423 12 C pz + 7 -1.356618 1 C px 78 -1.278261 9 O s + 35 1.072967 4 C py 26 1.028959 3 C py + 53 1.006679 6 C py 8 0.964762 1 C py + 17 0.910225 2 C py 15 -0.886691 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.183701D-01 + MO Center= 5.2D-01, -1.1D+00, -1.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.430955 2 C s 35 -1.435525 4 C py + 97 -1.296994 11 C px 6 1.282249 1 C s + 8 1.137746 1 C py 16 -1.053405 2 C px + 52 -1.022027 6 C px 53 1.010835 6 C py + 61 -1.015271 7 C px 51 -0.996295 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.372087D-01 + MO Center= 4.4D-01, 4.2D-01, 2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.114312 7 C s 108 1.969132 12 C pz + 53 -1.464712 6 C py 8 -1.434623 1 C py + 51 1.371340 6 C s 78 -1.322456 9 O s + 24 -1.102102 3 C s 6 -0.958107 1 C s + 116 0.933476 13 O py 17 -0.838558 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594123D-01 + MO Center= -3.3D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927408 6 C s 97 -1.903618 11 C px + 33 -1.661996 4 C s 52 -1.490503 6 C px + 17 -1.434397 2 C py 96 -1.426013 11 C s + 61 1.130795 7 C px 60 0.743378 7 C s + 98 0.713688 11 C py 53 0.705200 6 C py + + Vector 71 Occ=0.000000D+00 E= 3.910455D-01 + MO Center= 1.0D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.289463 1 C s 60 -2.196023 7 C s + 51 2.056693 6 C s 25 2.008560 3 C px + 98 -1.388245 11 C py 69 -1.328611 8 O s + 35 1.239784 4 C py 61 1.221700 7 C px + 52 1.177267 6 C px 53 1.157888 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.922638D-01 + MO Center= 2.3D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.384725 1 C s 15 -2.261138 2 C s + 53 2.146247 6 C py 24 -1.947913 3 C s + 33 1.942810 4 C s 8 1.603421 1 C py + 16 1.610129 2 C px 62 -1.597224 7 C py + 34 -1.562546 4 C px 26 -1.450461 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.975272D-01 + MO Center= 9.9D-02, -2.3D-01, 2.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.293042 6 C py 61 1.987817 7 C px + 6 1.895763 1 C s 15 -1.785935 2 C s + 8 1.744231 1 C py 34 -1.593283 4 C px + 24 -1.561263 3 C s 16 1.541812 2 C px + 33 1.403031 4 C s 26 -1.247665 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.076839D-01 + MO Center= 4.3D-01, 2.1D-01, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655209 1 C s 15 -1.496336 2 C s + 33 1.473525 4 C s 24 -1.375025 3 C s + 52 -1.242797 6 C px 60 1.153466 7 C s + 26 -1.063241 3 C py 62 -1.041669 7 C py + 7 1.017700 1 C px 51 -0.854153 6 C s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03840829 y = -0.02900461 z = 0.07479963 + + moments of inertia (a.u.) + ------------------ + 2476.615240894265 14.721567939847 30.933788320720 + 14.721567939847 1627.790784975751 -42.296625517397 + 30.933788320720 -42.296625517397 3704.821576515322 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.665715 0.144480 0.144480 0.376754 + 1 0 1 0 0.248935 0.104720 0.104720 0.039495 + 1 0 0 1 -0.779212 -3.063439 -3.063439 5.347666 + + 2 2 0 0 -51.742300 -409.955600 -409.955600 768.168900 + 2 1 1 0 -6.596313 6.474703 6.474703 -19.545719 + 2 1 0 1 -0.244165 9.709215 9.709215 -19.662594 + 2 0 2 0 -44.989674 -660.068482 -660.068482 1275.147290 + 2 0 1 1 -2.991196 -5.895289 -5.895289 8.799382 + 2 0 0 2 -60.375968 -82.723769 -82.723769 105.071570 + + + Parallel integral file used 501 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-04 hess= 8.9D-05 energy= -648.495268 mode=downhill + new step= 1.71 predicted energy= -648.495312 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33904573 -2.32661337 0.18221668 + 2 C 6.0000 1.95552727 -0.83709435 -0.35102044 + 3 C 6.0000 0.90187547 -2.95672291 0.16115360 + 4 C 6.0000 2.05532070 -2.20896694 -0.10785343 + 5 C 6.0000 0.50794436 3.48665563 -0.28565505 + 6 C 6.0000 -0.46670390 -0.94304077 -0.06044299 + 7 C 6.0000 0.70938905 -0.21169595 -0.32708575 + 8 O 8.0000 -2.84174331 -1.09575388 0.26608039 + 9 O 8.0000 0.58377358 1.86424393 1.54245470 + 10 O 8.0000 -1.97431206 0.93988401 -0.26266061 + 11 C 6.0000 -1.84345516 -0.40879866 -0.00070274 + 12 C 6.0000 0.58950244 2.13378271 0.34691292 + 13 O 8.0000 0.68251871 1.15550541 -0.65494862 + 14 H 1.0000 -2.92367317 1.18142368 -0.18814801 + 15 H 1.0000 -1.24899784 -2.87735778 0.38994407 + 16 H 1.0000 2.82873289 -0.23480578 -0.56955234 + 17 H 1.0000 0.97177333 -4.02111833 0.35439678 + 18 H 1.0000 3.02818758 -2.68825125 -0.12834303 + 19 H 1.0000 -0.35551632 3.51742840 -0.95619417 + 20 H 1.0000 0.41568568 4.24849541 0.48871244 + 21 H 1.0000 1.39882452 3.67702968 -0.89218017 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 776.1590389855 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2627457963 0.1491222154 5.6147147639 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 398.5 + Time prior to 1st pass: 398.5 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.938D+06 #integrals = 2.187D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4947578670 -1.42D+03 4.75D-04 2.03D-03 416.9 + d= 0,ls=0.0,diis 2 -648.4953052663 -5.47D-04 1.08D-04 4.62D-05 422.5 + d= 0,ls=0.0,diis 3 -648.4952990250 6.24D-06 6.40D-05 1.47D-04 428.2 + d= 0,ls=0.0,diis 4 -648.4953135340 -1.45D-05 1.30D-05 3.26D-06 433.9 + d= 0,ls=0.0,diis 5 -648.4953137048 -1.71D-07 6.43D-06 1.63D-06 439.6 + + + Total DFT energy = -648.495313704772 + One electron energy = -2423.644482293880 + Coulomb energy = 1085.113222050591 + Exchange-Corr. energy = -86.123092446998 + Nuclear repulsion energy = 776.159038985514 + + Numeric. integr. density = 94.000020439106 + + Total iterative time = 41.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 5.1D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122534D+00 + MO Center= -1.3D+00, 5.3D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.305287 10 O s 83 0.285856 10 O s + 114 0.222474 13 O s 92 0.200549 11 C s + 65 0.189985 8 O s 110 0.186317 13 O s + 69 0.176178 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.114913D+00 + MO Center= -2.5D-01, 1.0D+00, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.307805 13 O s 110 0.275831 13 O s + 74 0.202490 9 O s 87 -0.201356 10 O s + 78 0.196671 9 O s 101 0.195015 12 C s + 83 -0.185027 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040532D+00 + MO Center= 6.0D-01, 1.6D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.353219 9 O s 78 0.349159 9 O s + 114 -0.347805 13 O s 110 -0.275312 13 O s + 104 0.219407 12 C pz 73 -0.159900 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029365D+00 + MO Center= -2.4D+00, -2.6D-01, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376895 8 O s 65 0.350837 8 O s + 87 -0.351469 10 O s 83 -0.297125 10 O s + 94 -0.187389 11 C py 64 -0.160729 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823092D-01 + MO Center= 6.6D-01, -1.4D+00, -8.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.200690 6 C s 2 0.179248 1 C s + 56 0.172806 7 C s 11 0.169867 2 C s + 20 0.167152 3 C s 29 0.167910 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.925208D-01 + MO Center= 5.9D-01, -6.6D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.221890 4 C s 47 -0.212717 6 C s + 20 0.170896 3 C s 33 0.158435 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.864950D-01 + MO Center= 5.1D-01, 3.3D-02, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196775 1 C s 11 -0.196252 2 C s + 38 0.175092 5 C s 42 0.156349 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515992D-01 + MO Center= 6.6D-01, 7.3D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.259466 5 C s 42 0.237750 5 C s + 20 -0.187270 3 C s 11 0.156161 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.831287D-01 + MO Center= -2.4D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209211 11 C s 29 0.192595 4 C s + 96 0.173700 11 C s 84 0.170304 10 O px + 85 -0.158983 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487805D-01 + MO Center= 5.4D-01, -1.4D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260862 13 O py 20 -0.171057 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129503D-01 + MO Center= 5.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215849 7 C px 85 -0.183818 10 O py + 48 -0.165884 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.918613D-01 + MO Center= 1.2D-01, -3.1D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.194193 13 O py 58 0.185291 7 C py + 85 0.181364 10 O py 94 -0.169742 11 C py + 48 -0.153241 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.330463D-01 + MO Center= 1.1D-01, -1.1D+00, -1.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195769 11 C py 22 -0.189744 3 C py + 13 0.187088 2 C py 85 0.182932 10 O py + 124 0.159157 17 H s 48 -0.154116 6 C px + 6 -0.153279 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.090274D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203766 8 O s 30 0.197610 4 C px + 57 -0.193282 7 C px 4 -0.164181 1 C py + 111 -0.164514 13 O px 12 0.161481 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989812D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289660 12 C py 41 0.217451 5 C pz + 76 0.208537 9 O py 40 -0.196278 5 C py + 105 0.170539 12 C s 101 0.164476 12 C s + 78 -0.162212 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859927D-01 + MO Center= 5.3D-01, -2.7D-01, -4.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.197455 4 C px 126 0.160923 18 H s + 113 0.158789 13 O pz 31 -0.157218 4 C py + 85 -0.156334 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.736081D-01 + MO Center= 4.4D-01, 7.2D-01, 2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.285820 9 O s 77 0.246753 9 O pz + 113 -0.217749 13 O pz 51 0.164948 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709688D-01 + MO Center= -1.2D+00, -6.4D-01, 4.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.273388 8 O s 84 0.251688 10 O px + 67 -0.210929 8 O py 87 0.211821 10 O s + 66 -0.197485 8 O px 65 0.162507 8 O s + 92 -0.157443 11 C s 57 0.150649 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.605487D-01 + MO Center= 8.6D-02, 1.1D+00, 1.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.252510 5 C px 102 0.221508 12 C px + 75 0.167706 9 O px 69 0.159338 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.535875D-01 + MO Center= -1.4D+00, -5.2D-02, 2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.310898 11 C pz 86 0.286527 10 O pz + 68 0.260046 8 O pz 90 0.181591 10 O pz + 99 0.171721 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503646D-01 + MO Center= 5.7D-01, -9.0D-01, -3.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.236233 1 C py 12 0.220349 2 C px + 13 0.198627 2 C py 122 0.192739 16 H s + 49 -0.169190 6 C py 120 -0.167626 15 H s + 3 0.166633 1 C px 123 0.150077 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.186339D-01 + MO Center= 5.0D-01, 2.8D+00, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.339302 5 C pz 130 0.262193 20 H s + 40 0.213448 5 C py 131 0.213001 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091917D-01 + MO Center= 5.1D-01, 6.0D-03, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275413 9 O pz 104 -0.202452 12 C pz + 113 0.192960 13 O pz 22 0.188975 3 C py + 81 0.153333 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.032860D-01 + MO Center= -1.2D+00, 2.5D-01, -1.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.282539 8 O px 84 0.283927 10 O px + 85 0.190825 10 O py 87 0.182393 10 O s + 97 0.182403 11 C px 53 -0.179842 6 C py + 70 0.170923 8 O px 51 -0.162788 6 C s + 52 0.154996 6 C px 93 -0.154175 11 C px + + Vector 38 Occ=2.000000D+00 E=-3.937615D-01 + MO Center= 7.2D-01, 4.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.244587 13 O px 39 0.242288 5 C px + 21 0.219037 3 C px 30 -0.196831 4 C px + 3 -0.188400 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826512D-01 + MO Center= 6.0D-01, -1.3D+00, -2.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212643 4 C py 4 0.197211 1 C py + 22 -0.185603 3 C py 23 0.170780 3 C pz + 14 0.166951 2 C pz 13 -0.157625 2 C py + 124 0.157280 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.699476D-01 + MO Center= 2.9D-01, 3.1D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295099 9 O px 102 0.197672 12 C px + 79 0.187400 9 O px 57 -0.182952 7 C px + 30 -0.170417 4 C px 3 -0.165666 1 C px + 21 0.163806 3 C px 39 -0.162321 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641251D-01 + MO Center= 6.3D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274729 13 O pz 117 0.189265 13 O pz + 5 -0.185340 1 C pz 32 -0.186115 4 C pz + 112 -0.169984 13 O py 49 -0.155900 6 C py + 77 0.151516 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.236433D-01 + MO Center= -2.0D+00, 3.3D-02, -4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.457910 10 O pz 68 -0.383834 8 O pz + 90 0.357754 10 O pz 72 -0.271483 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.113534D-01 + MO Center= 5.0D-01, 9.7D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.479815 13 O px 115 0.357239 13 O px + 75 -0.355111 9 O px 79 -0.255384 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.880471D-01 + MO Center= -1.5D+00, -3.0D-02, 4.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.407168 8 O py 76 -0.318625 9 O py + 66 -0.270578 8 O px 71 0.269066 8 O py + 51 0.230872 6 C s 80 -0.205508 9 O py + 85 0.196260 10 O py 98 0.190157 11 C py + 89 0.187987 10 O py 52 -0.170571 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.852768D-01 + MO Center= -3.9D-01, 7.3D-01, 7.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.457898 9 O py 80 0.296063 9 O py + 67 0.276135 8 O py 42 -0.193900 5 C s + 66 -0.189214 8 O px 71 0.185442 8 O py + 114 0.179556 13 O s 51 0.158503 6 C s + + Vector 46 Occ=2.000000D+00 E=-2.736878D-01 + MO Center= 3.8D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317155 6 C pz 32 0.289279 4 C pz + 14 0.248360 2 C pz 5 -0.239945 1 C pz + 54 -0.233481 6 C pz 68 0.221206 8 O pz + 36 0.205429 4 C pz 18 0.173827 2 C pz + 72 0.162115 8 O pz 9 -0.156090 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.620847D-01 + MO Center= 7.3D-01, -9.0D-01, -1.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294291 3 C pz 59 -0.290364 7 C pz + 113 0.243607 13 O pz 14 -0.216439 2 C pz + 27 0.212475 3 C pz 117 0.200284 13 O pz + 5 0.192688 1 C pz 63 -0.175106 7 C pz + 76 0.167608 9 O py 18 -0.164472 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.454688D-02 + MO Center= -4.3D-01, -1.1D+00, -2.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.330708 11 C pz 36 0.321663 4 C pz + 54 0.281846 6 C pz 32 0.277931 4 C pz + 68 -0.274809 8 O pz 72 -0.264352 8 O pz + 9 -0.251972 1 C pz 99 0.246482 11 C pz + 59 -0.231302 7 C pz 63 -0.228467 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.861958D-02 + MO Center= 8.0D-01, -8.8D-01, 2.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.389659 2 C pz 9 0.383339 1 C pz + 27 -0.358053 3 C pz 63 -0.327113 7 C pz + 59 -0.306642 7 C pz 14 0.295387 2 C pz + 5 0.290949 1 C pz 23 -0.268487 3 C pz + 102 0.234788 12 C px 106 0.214107 12 C px + + Vector 50 Occ=0.000000D+00 E=-7.842227D-03 + MO Center= 6.0D-01, 1.5D+00, 3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.516043 12 C px 106 0.434789 12 C px + 79 -0.365895 9 O px 75 -0.362124 9 O px + 129 0.320687 19 H s 133 -0.307434 21 H s + 15 0.220095 2 C s 61 -0.213988 7 C px + 111 -0.207853 13 O px 51 -0.194048 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.928772D-02 + MO Center= -2.8D-01, -1.2D+00, -2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453999 4 C pz 95 -0.445522 11 C pz + 99 -0.429021 11 C pz 27 -0.334537 3 C pz + 54 0.316913 6 C pz 18 -0.307653 2 C pz + 32 0.291561 4 C pz 72 0.275392 8 O pz + 50 0.258340 6 C pz 68 0.253071 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.004638D-02 + MO Center= -2.6D+00, 1.0D+00, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.328446 14 H s 87 -0.827510 10 O s + 96 0.510126 11 C s 88 0.443577 10 O px + 52 0.436522 6 C px 60 -0.386186 7 C s + 42 -0.330637 5 C s 129 0.324041 19 H s + 51 -0.275081 6 C s 84 0.276400 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.509737D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.978292 18 H s 123 0.847934 16 H s + 33 -0.809451 4 C s 125 0.745733 17 H s + 24 -0.663341 3 C s 42 0.508602 5 C s + 15 -0.504191 2 C s 121 0.489081 15 H s + 114 0.442292 13 O s 6 -0.436052 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.093621D-01 + MO Center= 6.8D-01, 3.0D+00, -4.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.148266 5 C s 133 -1.177486 21 H s + 131 -0.946753 20 H s 129 -0.848214 19 H s + 105 -0.678101 12 C s 114 0.450559 13 O s + 123 -0.439667 16 H s 125 -0.329365 17 H s + 119 0.325903 14 H s 62 -0.302280 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.285095D-01 + MO Center= 8.1D-01, 7.3D-02, -1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.065862 17 H s 24 -0.749929 3 C s + 133 -0.735894 21 H s 45 -0.706802 5 C pz + 129 -0.691950 19 H s 131 0.633191 20 H s + 114 -0.583280 13 O s 26 0.513988 3 C py + 127 0.476891 18 H s 123 -0.466137 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.405670D-01 + MO Center= 9.8D-01, -1.0D+00, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.238357 16 H s 24 0.975911 3 C s + 121 -0.917352 15 H s 15 -0.899585 2 C s + 125 -0.817317 17 H s 129 -0.633738 19 H s + 33 -0.606276 4 C s 127 0.579814 18 H s + 6 0.575596 1 C s 7 -0.568274 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.500549D-01 + MO Center= 4.4D-01, -7.9D-01, -3.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.742723 12 C s 131 -0.594502 20 H s + 127 -0.522136 18 H s 54 0.517912 6 C pz + 33 0.506280 4 C s 9 -0.474142 1 C pz + 44 0.459423 5 C py 27 0.417200 3 C pz + 121 0.392641 15 H s 36 -0.387033 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.601195D-01 + MO Center= 6.0D-01, 1.4D+00, 8.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.385560 20 H s 6 -0.745022 1 C s + 133 -0.727954 21 H s 121 0.711409 15 H s + 44 -0.702175 5 C py 127 -0.696950 18 H s + 96 0.641125 11 C s 45 -0.633389 5 C pz + 15 -0.531553 2 C s 105 -0.513241 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.656175D-01 + MO Center= 1.6D+00, 2.8D-03, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.406994 18 H s 129 1.052121 19 H s + 123 -0.988476 16 H s 16 0.917781 2 C px + 34 -0.910619 4 C px 33 -0.902675 4 C s + 43 0.830226 5 C px 6 0.786648 1 C s + 125 -0.724836 17 H s 133 -0.722534 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.727064D-01 + MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.130213 19 H s 133 -1.081708 21 H s + 123 0.981077 16 H s 43 0.966880 5 C px + 127 -0.735402 18 H s 16 -0.694840 2 C px + 125 0.596452 17 H s 34 0.560589 4 C px + 62 0.556707 7 C py 105 0.534736 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.840305D-01 + MO Center= -4.9D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.464577 15 H s 125 -1.114480 17 H s + 15 -1.049036 2 C s 60 0.982976 7 C s + 105 0.978164 12 C s 24 0.906935 3 C s + 8 0.794147 1 C py 26 -0.764670 3 C py + 7 0.695833 1 C px 35 0.668153 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.152998D-01 + MO Center= -1.1D+00, -1.6D-01, -7.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.067902 11 C s 6 1.219943 1 C s + 105 0.980370 12 C s 52 0.854545 6 C px + 33 -0.791992 4 C s 121 -0.756885 15 H s + 51 -0.657075 6 C s 89 0.613783 10 O py + 87 -0.565895 10 O s 25 0.500837 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.295975D-01 + MO Center= 1.9D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.061064 12 C s 42 -1.330527 5 C s + 44 1.045533 5 C py 24 -0.855498 3 C s + 96 -0.831970 11 C s 45 -0.778246 5 C pz + 107 0.746642 12 C py 15 0.599245 2 C s + 60 -0.572679 7 C s 116 -0.511051 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.395128D-01 + MO Center= 1.3D-01, -7.5D-01, -8.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.180712 7 C s 33 -1.066321 4 C s + 51 -1.015391 6 C s 16 0.980504 2 C px + 26 0.955163 3 C py 125 0.835979 17 H s + 17 -0.699410 2 C py 62 -0.679107 7 C py + 98 -0.666627 11 C py 69 -0.603776 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.687485D-01 + MO Center= 4.3D-01, 1.1D+00, 7.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.550719 12 C py 42 1.438455 5 C s + 44 -1.004477 5 C py 53 -0.766172 6 C py + 78 -0.751368 9 O s 6 -0.744905 1 C s + 24 -0.708323 3 C s 8 -0.654974 1 C py + 108 0.630780 12 C pz 123 -0.613417 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.801411D-01 + MO Center= 2.2D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.995390 4 C s 6 -1.476817 1 C s + 25 -1.386076 3 C px 96 1.125961 11 C s + 17 1.019040 2 C py 34 -0.993736 4 C px + 69 -0.869887 8 O s 51 0.830086 6 C s + 97 -0.832229 11 C px 7 -0.629824 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.119530D-01 + MO Center= 7.7D-01, -5.3D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.397746 3 C s 108 1.452866 12 C pz + 7 -1.379834 1 C px 78 -1.264030 9 O s + 35 1.120807 4 C py 26 1.043160 3 C py + 15 -0.981465 2 C s 53 0.963978 6 C py + 17 0.931451 2 C py 8 0.920584 1 C py + + Vector 68 Occ=0.000000D+00 E= 3.181866D-01 + MO Center= 4.9D-01, -1.0D+00, 1.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.402215 2 C s 35 -1.390763 4 C py + 97 -1.283544 11 C px 6 1.260579 1 C s + 8 1.152684 1 C py 16 -1.058849 2 C px + 51 -1.021337 6 C s 53 1.019323 6 C py + 61 -1.021106 7 C px 52 -1.006194 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.376117D-01 + MO Center= 4.4D-01, 4.0D-01, 2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.138421 7 C s 108 1.964074 12 C pz + 53 -1.462667 6 C py 8 -1.432243 1 C py + 51 1.380145 6 C s 78 -1.319384 9 O s + 24 -1.105701 3 C s 6 -0.961167 1 C s + 116 0.935795 13 O py 17 -0.859578 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594374D-01 + MO Center= -3.3D-01, -7.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930219 6 C s 97 -1.938527 11 C px + 33 -1.666948 4 C s 52 -1.498332 6 C px + 17 -1.438021 2 C py 96 -1.433390 11 C s + 61 1.133147 7 C px 53 0.736439 6 C py + 60 0.721280 7 C s 16 0.677138 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.917234D-01 + MO Center= 1.1D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.292355 1 C s 60 -2.183657 7 C s + 51 2.021854 6 C s 25 2.011207 3 C px + 98 -1.400956 11 C py 69 -1.314493 8 O s + 35 1.248967 4 C py 61 1.216745 7 C px + 52 1.201323 6 C px 53 1.140318 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.920802D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.422391 1 C s 15 -2.296831 2 C s + 53 2.204325 6 C py 24 -1.997429 3 C s + 33 1.983315 4 C s 8 1.650948 1 C py + 16 1.649483 2 C px 62 -1.626963 7 C py + 34 -1.614445 4 C px 26 -1.487316 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.978624D-01 + MO Center= 1.3D-01, -2.9D-01, 2.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.216658 6 C py 61 1.906398 7 C px + 6 1.852932 1 C s 15 -1.746532 2 C s + 8 1.693989 1 C py 34 -1.569309 4 C px + 24 -1.545043 3 C s 16 1.494806 2 C px + 33 1.389013 4 C s 26 -1.232863 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.081687D-01 + MO Center= 3.9D-01, 2.4D-01, 1.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.631901 1 C s 15 -1.469524 2 C s + 33 1.467437 4 C s 24 -1.365663 3 C s + 52 -1.279186 6 C px 60 1.163851 7 C s + 7 1.051001 1 C px 26 -1.050387 3 C py + 62 -1.047749 7 C py 35 0.882132 4 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03974495 y = -0.02768497 z = 0.07795852 + + moments of inertia (a.u.) + ------------------ + 2478.391273287357 16.660067515123 36.846492333771 + 16.660067515123 1624.912485730885 -44.647771317708 + 36.846492333771 -44.647771317708 3706.573463525723 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673610 0.205432 0.205432 0.262746 + 1 0 1 0 0.253244 0.052061 0.052061 0.149122 + 1 0 0 1 -0.777247 -3.195981 -3.195981 5.614715 + + 2 2 0 0 -51.715668 -409.622203 -409.622203 767.528739 + 2 1 1 0 -6.570865 6.939719 6.939719 -20.450303 + 2 1 0 1 -0.213651 11.278122 11.278122 -22.769894 + 2 0 2 0 -45.063743 -660.870190 -660.870190 1276.676636 + 2 0 1 1 -2.994817 -6.494498 -6.494498 9.994180 + 2 0 0 2 -60.363127 -82.365527 -82.365527 104.367928 + + + Parallel integral file used 501 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.640704 -4.396662 0.344340 0.000980 -0.001195 -0.000196 + 2 C 3.695411 -1.581879 -0.663332 0.000090 0.000986 0.000246 + 3 C 1.704298 -5.587396 0.304536 -0.000306 0.000232 -0.000128 + 4 C 3.883993 -4.174342 -0.203813 -0.000273 -0.000493 0.000326 + 5 C 0.959876 6.588824 -0.539810 0.000148 -0.000743 0.000052 + 6 C -0.881942 -1.782089 -0.114221 -0.002351 0.001384 -0.000404 + 7 C 1.340551 -0.400047 -0.618102 0.003383 0.001389 -0.000669 + 8 O -5.370116 -2.070675 0.502819 -0.000529 -0.000907 0.000891 + 9 O 1.103172 3.522910 2.914817 -0.000360 0.000204 0.000329 + 10 O -3.730909 1.776123 -0.496357 -0.000175 0.000490 0.000047 + 11 C -3.483625 -0.772517 -0.001328 0.001029 -0.000725 -0.000823 + 12 C 1.113998 4.032265 0.655570 0.001971 0.000223 -0.000760 + 13 O 1.289773 2.183589 -1.237673 -0.002422 -0.001460 0.001305 + 14 H -5.524941 2.232567 -0.355548 -0.000339 -0.000018 -0.000225 + 15 H -2.360264 -5.437418 0.736887 -0.000623 0.000651 0.000015 + 16 H 5.345530 -0.443719 -1.076298 -0.000394 0.000237 -0.000165 + 17 H 1.836385 -7.598812 0.669713 -0.000042 0.000135 0.000107 + 18 H 5.722445 -5.080058 -0.242533 0.000002 0.000160 -0.000089 + 19 H -0.671828 6.646976 -1.806945 0.000498 -0.000443 -0.000208 + 20 H 0.785532 8.028492 0.923533 -0.000001 0.000001 0.000372 + 21 H 2.643395 6.948579 -1.685976 -0.000285 -0.000107 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.60 | + ---------------------------------------- + | WALL | 0.07 | 15.60 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -648.49531370 -2.6D-04 0.00250 0.00051 0.03865 0.12693 525.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39189 -0.00039 + 2 Stretch 1 6 1.41048 0.00007 + 3 Stretch 1 15 1.08374 0.00019 + 4 Stretch 2 4 1.39683 0.00042 + 5 Stretch 2 7 1.39447 -0.00100 + 6 Stretch 2 16 1.08305 -0.00015 + 7 Stretch 3 4 1.40069 0.00016 + 8 Stretch 3 17 1.08405 -0.00012 + 9 Stretch 4 18 1.08471 -0.00007 + 10 Stretch 5 12 1.49568 -0.00127 + 11 Stretch 5 19 1.09368 -0.00028 + 12 Stretch 5 20 1.09021 0.00027 + 13 Stretch 5 21 1.09443 -0.00024 + 14 Stretch 6 7 1.41037 0.00165 + 15 Stretch 6 11 1.47798 -0.00041 + 16 Stretch 7 13 1.40622 -0.00250 + 17 Stretch 8 11 1.24083 0.00112 + 18 Stretch 9 12 1.22556 0.00028 + 19 Stretch 10 11 1.38010 0.00054 + 20 Stretch 10 14 0.98244 0.00031 + 21 Stretch 12 13 1.40335 -0.00090 + 22 Bend 1 3 4 119.69591 0.00015 + 23 Bend 1 3 17 119.95229 -0.00010 + 24 Bend 1 6 7 117.75601 -0.00059 + 25 Bend 1 6 11 115.58985 -0.00113 + 26 Bend 2 4 3 119.92804 0.00018 + 27 Bend 2 4 18 119.65313 -0.00018 + 28 Bend 2 7 6 121.05552 0.00009 + 29 Bend 2 7 13 116.68679 -0.00051 + 30 Bend 3 1 6 121.47659 0.00020 + 31 Bend 3 1 15 121.42719 0.00038 + 32 Bend 3 4 18 120.41882 -0.00000 + 33 Bend 4 2 7 120.08783 -0.00003 + 34 Bend 4 2 16 121.58045 0.00025 + 35 Bend 4 3 17 120.35170 -0.00005 + 36 Bend 5 12 9 127.67971 0.00010 + 37 Bend 5 12 13 109.40374 -0.00057 + 38 Bend 6 1 15 117.09575 -0.00057 + 39 Bend 6 7 13 122.16120 0.00042 + 40 Bend 6 11 8 123.91769 -0.00065 + 41 Bend 6 11 10 115.71455 0.00066 + 42 Bend 7 2 16 118.32962 -0.00022 + 43 Bend 7 6 11 126.65364 0.00172 + 44 Bend 7 13 12 120.83548 0.00042 + 45 Bend 8 11 10 120.36768 -0.00001 + 46 Bend 9 12 13 122.91631 0.00047 + 47 Bend 11 10 14 108.51112 -0.00004 + 48 Bend 12 5 19 109.13538 -0.00020 + 49 Bend 12 5 20 109.65103 -0.00011 + 50 Bend 12 5 21 110.32447 0.00003 + 51 Bend 19 5 20 110.42676 0.00025 + 52 Bend 19 5 21 107.33698 -0.00008 + 53 Bend 20 5 21 109.93589 0.00010 + 54 Torsion 1 3 4 2 0.10529 0.00003 + 55 Torsion 1 3 4 18 -179.92674 0.00003 + 56 Torsion 1 6 7 2 0.06475 0.00008 + 57 Torsion 1 6 7 13 176.37415 0.00011 + 58 Torsion 1 6 11 8 1.28199 0.00025 + 59 Torsion 1 6 11 10 -178.82244 0.00016 + 60 Torsion 2 4 3 17 -179.77696 0.00003 + 61 Torsion 2 7 6 11 179.79414 0.00010 + 62 Torsion 2 7 13 12 -101.57374 0.00076 + 63 Torsion 3 1 6 7 0.00166 -0.00002 + 64 Torsion 3 1 6 11 -179.75763 -0.00005 + 65 Torsion 3 4 2 7 -0.04016 0.00002 + 66 Torsion 3 4 2 16 -179.50437 -0.00000 + 67 Torsion 4 2 7 6 -0.04603 -0.00008 + 68 Torsion 4 2 7 13 -176.54949 -0.00014 + 69 Torsion 4 3 1 6 -0.08624 -0.00003 + 70 Torsion 4 3 1 15 -179.82850 -0.00002 + 71 Torsion 5 12 13 7 -177.02625 -0.00030 + 72 Torsion 6 1 3 17 179.79649 -0.00003 + 73 Torsion 6 7 2 16 179.43542 -0.00005 + 74 Torsion 6 7 13 12 81.96463 0.00071 + 75 Torsion 6 11 10 14 -179.57187 -0.00008 + 76 Torsion 7 2 4 18 179.99163 0.00002 + 77 Torsion 7 6 1 15 179.75461 -0.00003 + 78 Torsion 7 6 11 8 -178.45249 0.00023 + 79 Torsion 7 6 11 10 1.44308 0.00014 + 80 Torsion 7 13 12 9 3.13872 -0.00039 + 81 Torsion 8 11 10 14 0.32768 -0.00017 + 82 Torsion 9 12 5 19 -122.36122 -0.00012 + 83 Torsion 9 12 5 20 -1.28569 -0.00000 + 84 Torsion 9 12 5 21 119.93644 0.00008 + 85 Torsion 11 6 1 15 -0.00468 -0.00006 + 86 Torsion 11 6 7 13 -3.89646 0.00013 + 87 Torsion 13 7 2 16 2.93196 -0.00011 + 88 Torsion 13 12 5 19 57.81376 -0.00022 + 89 Torsion 13 12 5 20 178.88929 -0.00010 + 90 Torsion 13 12 5 21 -59.88858 -0.00003 + 91 Torsion 15 1 3 17 0.05423 -0.00002 + 92 Torsion 16 2 4 18 0.52742 -0.00001 + 93 Torsion 17 3 4 18 0.19100 0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 470.6 + Time prior to 1st pass: 470.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4943554322 -1.43D+03 7.04D-04 4.09D-03 489.0 + d= 0,ls=0.0,diis 2 -648.4954046594 -1.05D-03 1.45D-04 6.74D-05 494.6 + d= 0,ls=0.0,diis 3 -648.4954044043 2.55D-07 7.88D-05 1.21D-04 500.3 + d= 0,ls=0.0,diis 4 -648.4954180117 -1.36D-05 2.18D-05 1.01D-05 505.9 + d= 0,ls=0.0,diis 5 -648.4954188562 -8.44D-07 9.06D-06 2.22D-06 511.5 + + + Total DFT energy = -648.495418856208 + One electron energy = -2425.807467077705 + Coulomb energy = 1086.198267088613 + Exchange-Corr. energy = -86.120846303502 + Nuclear repulsion energy = 777.234627436387 + + Numeric. integr. density = 94.000003384558 + + Total iterative time = 40.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019879D+01 + MO Center= 4.9D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122629D+00 + MO Center= -1.4D+00, 5.1D-01, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.314338 10 O s 83 0.293607 10 O s + 114 0.210429 13 O s 92 0.204651 11 C s + 65 0.192800 8 O s 69 0.178241 8 O s + 110 0.175540 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114061D+00 + MO Center= -1.6D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.314062 13 O s 110 0.280636 13 O s + 74 0.208641 9 O s 78 0.202832 9 O s + 101 0.199663 12 C s 87 -0.190310 10 O s + 83 -0.175072 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040035D+00 + MO Center= 5.8D-01, 1.6D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351643 9 O s 114 -0.349939 13 O s + 78 0.347731 9 O s 110 -0.277247 13 O s + 104 0.218703 12 C pz 73 -0.159196 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029190D+00 + MO Center= -2.3D+00, -2.5D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.378155 8 O s 65 0.351996 8 O s + 87 -0.349894 10 O s 83 -0.295432 10 O s + 94 -0.185609 11 C py 64 -0.161254 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822128D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.200906 6 C s 2 0.179338 1 C s + 56 0.172249 7 C s 11 0.169528 2 C s + 20 0.167486 3 C s 29 0.168254 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.925070D-01 + MO Center= 5.8D-01, -7.2D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.223747 4 C s 47 -0.217299 6 C s + 20 0.169425 3 C s 33 0.159979 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858802D-01 + MO Center= 5.2D-01, 7.6D-02, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196312 1 C s 11 -0.194406 2 C s + 38 0.178756 5 C s 42 0.160014 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515465D-01 + MO Center= 6.5D-01, 7.5D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.260528 5 C s 42 0.238985 5 C s + 20 -0.185997 3 C s 11 0.156218 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.832369D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209000 11 C s 29 0.192933 4 C s + 96 0.172972 11 C s 84 0.168433 10 O px + 85 -0.162503 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.482706D-01 + MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.261026 13 O py 20 -0.171928 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.127015D-01 + MO Center= 6.7D-02, -7.0D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215256 7 C px 85 -0.187045 10 O py + 48 -0.166402 6 C px 11 0.150013 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914175D-01 + MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195144 13 O py 58 0.184970 7 C py + 85 0.183487 10 O py 94 -0.170963 11 C py + 48 -0.152865 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.328152D-01 + MO Center= 1.2D-01, -1.1D+00, -1.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.198098 11 C py 22 -0.191824 3 C py + 13 0.187172 2 C py 85 0.185595 10 O py + 124 0.159749 17 H s 48 -0.153099 6 C px + 6 -0.150723 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.092521D-01 + MO Center= 2.8D-01, -7.5D-01, -2.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210405 8 O s 30 0.195229 4 C px + 57 -0.192412 7 C px 111 -0.166995 13 O px + 4 -0.164634 1 C py 12 0.159650 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989197D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290096 12 C py 41 0.217497 5 C pz + 76 0.209054 9 O py 40 -0.198056 5 C py + 105 0.171611 12 C s 101 0.166124 12 C s + 78 -0.164257 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863054D-01 + MO Center= 5.0D-01, -2.9D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202100 4 C px 126 0.161303 18 H s + 85 -0.158013 10 O py 113 0.155558 13 O pz + 31 -0.153801 4 C py 51 0.154189 6 C s + 97 -0.153189 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.734169D-01 + MO Center= 3.6D-01, 6.6D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.280124 9 O s 77 0.242258 9 O pz + 113 -0.215604 13 O pz 51 0.165797 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.707075D-01 + MO Center= -9.9D-01, -5.9D-01, 6.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.257043 8 O s 84 0.240076 10 O px + 87 0.202048 10 O s 66 -0.197107 8 O px + 67 -0.193295 8 O py 31 -0.157621 4 C py + 65 0.155690 8 O s 92 -0.152506 11 C s + 21 0.151544 3 C px + + Vector 32 Occ=2.000000D+00 E=-4.600668D-01 + MO Center= -7.4D-02, 1.1D+00, 2.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.245591 5 C px 102 0.217445 12 C px + 69 0.168682 8 O s 75 0.168048 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.533658D-01 + MO Center= -1.3D+00, -2.5D-02, 2.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.301397 11 C pz 86 0.279679 10 O pz + 68 0.255947 8 O pz 90 0.177441 10 O pz + 99 0.167453 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501693D-01 + MO Center= 5.7D-01, -8.8D-01, -3.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234662 1 C py 12 0.220742 2 C px + 13 0.196902 2 C py 122 0.192000 16 H s + 49 -0.169668 6 C py 3 0.167625 1 C px + 120 -0.167515 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.190474D-01 + MO Center= 4.8D-01, 2.7D+00, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.335510 5 C pz 130 0.262393 20 H s + 40 0.215861 5 C py 131 0.213048 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091048D-01 + MO Center= 5.0D-01, 2.5D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.278053 9 O pz 104 -0.202360 12 C pz + 113 0.192189 13 O pz 22 0.186052 3 C py + 81 0.155049 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036663D-01 + MO Center= -1.1D+00, 3.5D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.282256 8 O px 84 0.282582 10 O px + 85 0.182611 10 O py 53 -0.179720 6 C py + 87 0.178988 10 O s 97 0.177089 11 C px + 70 0.170672 8 O px 51 -0.162363 6 C s + 93 -0.158934 11 C px 88 0.152195 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934145D-01 + MO Center= 7.5D-01, 3.4D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.241436 13 O px 39 0.233621 5 C px + 21 0.224123 3 C px 30 -0.204357 4 C px + 3 -0.193279 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825423D-01 + MO Center= 6.1D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212640 4 C py 4 0.197093 1 C py + 22 -0.187181 3 C py 23 0.170837 3 C pz + 14 0.166804 2 C pz 13 -0.158601 2 C py + 124 0.157785 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.692193D-01 + MO Center= 2.7D-01, 3.9D-01, 2.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.299978 9 O px 102 0.201448 12 C px + 79 0.190206 9 O px 57 -0.179867 7 C px + 30 -0.164312 4 C px 39 -0.163415 5 C px + 3 -0.159754 1 C px 21 0.157330 3 C px + + Vector 41 Occ=2.000000D+00 E=-3.643032D-01 + MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275309 13 O pz 117 0.189789 13 O pz + 5 -0.184185 1 C pz 32 -0.184958 4 C pz + 112 -0.167479 13 O py 49 -0.155655 6 C py + 77 0.152119 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.239605D-01 + MO Center= -1.9D+00, 6.9D-02, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.450004 10 O pz 68 -0.382235 8 O pz + 90 0.352457 10 O pz 72 -0.270053 8 O pz + 111 0.153885 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.111159D-01 + MO Center= 4.5D-01, 9.3D-01, 9.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.470915 13 O px 75 -0.350613 9 O px + 115 0.350018 13 O px 79 -0.251389 9 O px + 86 -0.164014 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879551D-01 + MO Center= -1.7D+00, -1.2D-01, 3.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.424784 8 O py 76 -0.295007 9 O py + 71 0.280699 8 O py 66 -0.273199 8 O px + 51 0.239283 6 C s 85 0.201332 10 O py + 98 0.196535 11 C py 89 0.193126 10 O py + 80 -0.190259 9 O py 52 -0.172322 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.848870D-01 + MO Center= -2.7D-01, 8.4D-01, 7.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.472092 9 O py 80 0.305373 9 O py + 67 0.258394 8 O py 42 -0.197708 5 C s + 114 0.185679 13 O s 71 0.173713 8 O py + 66 -0.172025 8 O px 107 0.150922 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736425D-01 + MO Center= 3.8D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318427 6 C pz 32 0.290758 4 C pz + 14 0.245746 2 C pz 5 -0.237418 1 C pz + 54 -0.234552 6 C pz 68 0.221681 8 O pz + 36 0.206544 4 C pz 18 0.171660 2 C pz + 72 0.162515 8 O pz 9 -0.154517 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618746D-01 + MO Center= 7.3D-01, -9.0D-01, -1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293159 3 C pz 59 -0.288598 7 C pz + 113 0.244104 13 O pz 14 -0.218977 2 C pz + 27 0.211770 3 C pz 117 0.200822 13 O pz + 5 0.195154 1 C pz 63 -0.174655 7 C pz + 76 0.167893 9 O py 18 -0.166128 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.442750D-02 + MO Center= -4.3D-01, -1.1D+00, -2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331751 11 C pz 36 0.321592 4 C pz + 54 0.282584 6 C pz 32 0.277697 4 C pz + 68 -0.275809 8 O pz 72 -0.265236 8 O pz + 9 -0.251357 1 C pz 99 0.246676 11 C pz + 59 -0.230888 7 C pz 63 -0.227808 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.885827D-02 + MO Center= 8.0D-01, -8.8D-01, 2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.389636 2 C pz 9 0.383613 1 C pz + 27 -0.357732 3 C pz 63 -0.325635 7 C pz + 59 -0.305288 7 C pz 14 0.295738 2 C pz + 5 0.291134 1 C pz 23 -0.268422 3 C pz + 102 0.238769 12 C px 106 0.216445 12 C px + + Vector 50 Occ=0.000000D+00 E=-7.107397D-03 + MO Center= 5.8D-01, 1.4D+00, 3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.513396 12 C px 106 0.433084 12 C px + 79 -0.364499 9 O px 75 -0.360187 9 O px + 129 0.323457 19 H s 133 -0.305074 21 H s + 15 0.220611 2 C s 61 -0.213901 7 C px + 111 -0.206609 13 O px 27 0.195220 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.949703D-02 + MO Center= -2.7D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454533 4 C pz 95 -0.446965 11 C pz + 99 -0.430273 11 C pz 27 -0.333704 3 C pz + 54 0.316770 6 C pz 18 -0.308243 2 C pz + 32 0.291655 4 C pz 72 0.275823 8 O pz + 50 0.258779 6 C pz 68 0.253660 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.981027D-02 + MO Center= -2.6D+00, 1.0D+00, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.328568 14 H s 87 -0.824478 10 O s + 96 0.502761 11 C s 88 0.442795 10 O px + 52 0.434659 6 C px 60 -0.381804 7 C s + 42 -0.341976 5 C s 129 0.330312 19 H s + 84 0.277060 10 O px 51 -0.272991 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.482629D-02 + MO Center= 1.4D+00, -1.3D+00, -1.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.976140 18 H s 123 0.838250 16 H s + 33 -0.806730 4 C s 125 0.744687 17 H s + 24 -0.665128 3 C s 42 0.524054 5 C s + 15 -0.493825 2 C s 121 0.494068 15 H s + 114 0.446709 13 O s 6 -0.436433 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097039D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.141236 5 C s 133 -1.166556 21 H s + 131 -0.961668 20 H s 129 -0.831954 19 H s + 105 -0.662400 12 C s 114 0.452248 13 O s + 123 -0.429284 16 H s 125 -0.352594 17 H s + 119 0.335719 14 H s 62 -0.305148 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.283041D-01 + MO Center= 7.9D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.050283 17 H s 133 -0.756767 21 H s + 24 -0.736394 3 C s 45 -0.715546 5 C pz + 129 -0.719114 19 H s 131 0.615000 20 H s + 114 -0.582564 13 O s 26 0.505422 3 C py + 127 0.468602 18 H s 123 -0.449917 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.405799D-01 + MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.249522 16 H s 24 0.981036 3 C s + 121 -0.931106 15 H s 15 -0.903726 2 C s + 125 -0.824483 17 H s 33 -0.616410 4 C s + 129 -0.616806 19 H s 127 0.588592 18 H s + 6 0.583695 1 C s 7 -0.573370 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.498902D-01 + MO Center= 4.4D-01, -9.3D-01, -4.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.725490 12 C s 127 -0.534661 18 H s + 54 0.522145 6 C pz 33 0.509221 4 C s + 131 -0.500787 20 H s 9 -0.480551 1 C pz + 27 0.426681 3 C pz 44 0.417800 5 C py + 121 0.407034 15 H s 36 -0.392793 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.600946D-01 + MO Center= 5.9D-01, 1.5D+00, 8.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.405562 20 H s 133 -0.773162 21 H s + 6 -0.724428 1 C s 44 -0.706922 5 C py + 121 0.698591 15 H s 127 -0.655052 18 H s + 45 -0.634308 5 C pz 96 0.613196 11 C s + 15 -0.533987 2 C s 105 -0.529781 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.657561D-01 + MO Center= 1.6D+00, -1.2D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.409478 18 H s 129 1.044778 19 H s + 123 -1.006594 16 H s 16 0.912461 2 C px + 34 -0.911323 4 C px 33 -0.905533 4 C s + 43 0.821916 5 C px 6 0.811483 1 C s + 133 -0.715829 21 H s 125 -0.692072 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725147D-01 + MO Center= 9.8D-01, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.139954 19 H s 133 -1.051064 21 H s + 123 0.973666 16 H s 43 0.945614 5 C px + 127 -0.738927 18 H s 16 -0.693532 2 C px + 125 0.610742 17 H s 34 0.561509 4 C px + 62 0.559287 7 C py 105 0.544563 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.832918D-01 + MO Center= -3.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.458284 15 H s 125 -1.124970 17 H s + 15 -1.056740 2 C s 60 0.989897 7 C s + 105 0.964839 12 C s 24 0.912186 3 C s + 8 0.799302 1 C py 26 -0.772802 3 C py + 7 0.694679 1 C px 35 0.673523 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.152010D-01 + MO Center= -1.1D+00, -1.3D-01, -2.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.069242 11 C s 6 1.197485 1 C s + 105 0.994337 12 C s 52 0.849152 6 C px + 33 -0.785000 4 C s 121 -0.740802 15 H s + 51 -0.635074 6 C s 89 0.617118 10 O py + 87 -0.569079 10 O s 25 0.497676 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.292846D-01 + MO Center= 1.7D-01, 1.5D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.045883 12 C s 42 -1.333068 5 C s + 44 1.050992 5 C py 24 -0.854354 3 C s + 96 -0.852172 11 C s 45 -0.757028 5 C pz + 107 0.745005 12 C py 15 0.594167 2 C s + 60 -0.579879 7 C s 116 -0.511523 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404239D-01 + MO Center= 1.4D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168718 7 C s 33 -1.084114 4 C s + 51 -1.021889 6 C s 16 0.979047 2 C px + 26 0.963185 3 C py 125 0.836828 17 H s + 17 -0.705989 2 C py 62 -0.698209 7 C py + 98 -0.669816 11 C py 69 -0.606353 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689017D-01 + MO Center= 4.1D-01, 1.1D+00, 7.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.534173 12 C py 42 1.416114 5 C s + 44 -0.994051 5 C py 6 -0.778605 1 C s + 53 -0.767529 6 C py 78 -0.725063 9 O s + 24 -0.713251 3 C s 8 -0.669022 1 C py + 123 -0.617124 16 H s 108 0.604927 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.803165D-01 + MO Center= 1.9D-02, -1.1D+00, 4.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.970074 4 C s 6 -1.468233 1 C s + 25 -1.384302 3 C px 96 1.105258 11 C s + 17 1.002985 2 C py 34 -0.965604 4 C px + 69 -0.868200 8 O s 97 -0.842902 11 C px + 51 0.814520 6 C s 7 -0.636706 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122611D-01 + MO Center= 7.4D-01, -5.5D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.400944 3 C s 108 1.438037 12 C pz + 7 -1.370855 1 C px 78 -1.259966 9 O s + 35 1.098963 4 C py 26 1.039886 3 C py + 53 1.015642 6 C py 8 0.966749 1 C py + 15 -0.952908 2 C s 17 0.917940 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.175519D-01 + MO Center= 5.2D-01, -1.1D+00, -4.9D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.425102 2 C s 35 -1.407579 4 C py + 6 1.287091 1 C s 97 -1.275155 11 C px + 8 1.163590 1 C py 16 -1.069760 2 C px + 51 -1.044212 6 C s 53 1.040951 6 C py + 61 -1.018671 7 C px 52 -0.983016 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.372895D-01 + MO Center= 4.4D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.127582 7 C s 108 1.988682 12 C pz + 53 -1.428797 6 C py 8 -1.413852 1 C py + 51 1.377024 6 C s 78 -1.351014 9 O s + 24 -1.091210 3 C s 6 -0.932932 1 C s + 116 0.927073 13 O py 17 -0.867737 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.597200D-01 + MO Center= -3.3D-01, -7.0D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.881209 6 C s 97 -1.928300 11 C px + 33 -1.668868 4 C s 52 -1.530459 6 C px + 96 -1.477444 11 C s 17 -1.441891 2 C py + 61 1.104161 7 C px 53 0.772359 6 C py + 60 0.717193 7 C s 98 0.715663 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.919728D-01 + MO Center= 1.1D-01, -1.2D+00, -3.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.296300 1 C s 60 -2.198239 7 C s + 51 2.074171 6 C s 25 2.005305 3 C px + 98 -1.374782 11 C py 69 -1.326451 8 O s + 35 1.243886 4 C py 61 1.220674 7 C px + 52 1.176505 6 C px 53 1.168545 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.919786D-01 + MO Center= 2.4D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.421853 1 C s 15 -2.280905 2 C s + 53 2.225374 6 C py 24 -1.995424 3 C s + 33 1.980504 4 C s 8 1.660805 1 C py + 16 1.646726 2 C px 34 -1.621528 4 C px + 62 -1.621616 7 C py 26 -1.486159 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.990309D-01 + MO Center= 2.8D-01, -4.6D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.314597 6 C py 6 2.072188 1 C s + 15 -1.929661 2 C s 61 1.876775 7 C px + 8 1.770576 1 C py 24 -1.727184 3 C s + 34 -1.693773 4 C px 16 1.587797 2 C px + 33 1.584084 4 C s 26 -1.370663 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.110385D-01 + MO Center= 2.9D-01, 2.2D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.414298 6 C px 6 1.396862 1 C s + 33 1.313272 4 C s 15 -1.251022 2 C s + 24 -1.195159 3 C s 7 1.162557 1 C px + 60 1.147422 7 C s 35 1.094584 4 C py + 62 -1.000063 7 C py 26 -0.902810 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03747604 y = -0.02477491 z = 0.07894742 + + moments of inertia (a.u.) + ------------------ + 2479.289398600393 36.933960546330 45.470949152499 + 36.933960546330 1607.357627035053 -44.850821222106 + 45.470949152499 -44.850821222106 3694.123747255800 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683207 0.115140 0.115140 0.452926 + 1 0 1 0 0.255539 -0.072851 -0.072851 0.401241 + 1 0 0 1 -0.768121 -3.233616 -3.233616 5.699112 + + 2 2 0 0 -51.894745 -405.608428 -405.608428 759.322111 + 2 1 1 0 -6.582453 12.352097 12.352097 -31.286647 + 2 1 0 1 -0.147025 13.519856 13.519856 -27.186738 + 2 0 2 0 -44.876858 -661.729165 -661.729165 1278.581472 + 2 0 1 1 -2.991483 -6.567103 -6.567103 10.142722 + 2 0 0 2 -60.341595 -81.826645 -81.826645 103.311695 + + + Parallel integral file used 503 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-04 hess= 1.0D-04 energy= -648.495419 mode=accept + new step= 1.00 predicted energy= -648.495419 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33693593 -2.33016342 0.17873972 + 2 C 6.0000 1.96314969 -0.84808518 -0.34677259 + 3 C 6.0000 0.90140752 -2.96504946 0.15547926 + 4 C 6.0000 2.05757162 -2.22069385 -0.10895936 + 5 C 6.0000 0.48589550 3.48556067 -0.28993597 + 6 C 6.0000 -0.45782083 -0.94444249 -0.05852492 + 7 C 6.0000 0.71864140 -0.21576326 -0.32497433 + 8 O 8.0000 -2.83811617 -1.06774584 0.26403863 + 9 O 8.0000 0.54055940 1.86133210 1.53551379 + 10 O 8.0000 -1.93444123 0.95903077 -0.24002785 + 11 C 6.0000 -1.82771073 -0.39412440 0.00682907 + 12 C 6.0000 0.56858732 2.13104522 0.34075427 + 13 O 8.0000 0.69487550 1.15119431 -0.65872738 + 14 H 1.0000 -2.88035244 1.21554719 -0.16114932 + 15 H 1.0000 -1.24910766 -2.87860135 0.38472146 + 16 H 1.0000 2.83951602 -0.24886325 -0.56281256 + 17 H 1.0000 0.96801017 -4.03086357 0.34395987 + 18 H 1.0000 3.02855690 -2.70427520 -0.12995549 + 19 H 1.0000 -0.36294648 3.50747276 -0.97992285 + 20 H 1.0000 0.37043686 4.24830159 0.47989176 + 21 H 1.0000 1.38583166 3.68341555 -0.88108096 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.2346274364 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4529264735 0.4012406072 5.6991117746 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495418856208 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.636717 -4.403370 0.337769 0.001490 -0.001694 -0.000305 + 2 C 3.709815 -1.602649 -0.655305 0.000334 -0.000746 0.000894 + 3 C 1.703413 -5.603131 0.293813 0.000131 0.000744 -0.000231 + 4 C 3.888247 -4.196503 -0.205903 -0.000547 -0.000500 0.000212 + 5 C 0.918209 6.586755 -0.547900 -0.000009 0.000415 0.001843 + 6 C -0.865156 -1.784738 -0.110596 -0.001331 0.001469 -0.000683 + 7 C 1.358035 -0.407733 -0.614112 0.001632 0.001878 -0.000353 + 8 O -5.363262 -2.017747 0.498961 -0.001536 -0.001157 0.000901 + 9 O 1.021509 3.517408 2.901700 -0.000551 0.000317 -0.000034 + 10 O -3.655564 1.812305 -0.453587 0.002194 0.000068 0.000091 + 11 C -3.453872 -0.744787 0.012905 0.001248 0.000682 -0.000622 + 12 C 1.074474 4.027092 0.643932 0.001784 0.000011 -0.000812 + 13 O 1.313124 2.175442 -1.244814 -0.003266 -0.001668 0.000181 + 14 H -5.443077 2.297051 -0.304528 -0.000979 -0.000006 -0.000137 + 15 H -2.360471 -5.439768 0.727018 -0.000699 0.000403 0.000041 + 16 H 5.365907 -0.470283 -1.063562 -0.000226 0.000320 -0.000161 + 17 H 1.829274 -7.617228 0.649990 0.000104 -0.000094 0.000137 + 18 H 5.723143 -5.110339 -0.245580 0.000094 -0.000028 -0.000086 + 19 H -0.685869 6.628162 -1.851786 0.000526 -0.000465 -0.000513 + 20 H 0.700024 8.028126 0.906864 -0.000069 0.000308 -0.000050 + 21 H 2.618842 6.960646 -1.665002 -0.000323 -0.000258 -0.000312 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.82 | + ---------------------------------------- + | WALL | 0.07 | 15.88 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -648.49541886 -1.1D-04 0.00207 0.00040 0.02962 0.08580 601.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39180 -0.00023 + 2 Stretch 1 6 1.41107 0.00088 + 3 Stretch 1 15 1.08410 0.00039 + 4 Stretch 2 4 1.39625 0.00028 + 5 Stretch 2 7 1.39610 0.00026 + 6 Stretch 2 16 1.08340 0.00003 + 7 Stretch 3 4 1.40025 -0.00037 + 8 Stretch 3 17 1.08440 0.00012 + 9 Stretch 4 18 1.08494 0.00010 + 10 Stretch 5 12 1.49644 -0.00041 + 11 Stretch 5 19 1.09412 -0.00009 + 12 Stretch 5 20 1.08983 0.00019 + 13 Stretch 5 21 1.09475 -0.00014 + 14 Stretch 6 7 1.40927 -0.00051 + 15 Stretch 6 11 1.47774 -0.00100 + 16 Stretch 7 13 1.40731 -0.00134 + 17 Stretch 8 11 1.24131 0.00207 + 18 Stretch 9 12 1.22515 -0.00009 + 19 Stretch 10 11 1.37962 -0.00003 + 20 Stretch 10 14 0.98324 0.00093 + 21 Stretch 12 13 1.40535 0.00019 + 22 Bend 1 3 4 119.69020 0.00007 + 23 Bend 1 3 17 120.00564 0.00001 + 24 Bend 1 6 7 117.90759 -0.00007 + 25 Bend 1 6 11 115.95682 0.00060 + 26 Bend 2 4 3 119.92809 0.00007 + 27 Bend 2 4 18 119.69598 -0.00006 + 28 Bend 2 7 6 120.85866 -0.00011 + 29 Bend 2 7 13 116.82597 0.00075 + 30 Bend 3 1 6 121.42471 -0.00003 + 31 Bend 3 1 15 121.40228 0.00040 + 32 Bend 3 4 18 120.37592 -0.00002 + 33 Bend 4 2 7 120.19016 0.00006 + 34 Bend 4 2 16 121.53292 0.00019 + 35 Bend 4 3 17 120.30400 -0.00008 + 36 Bend 5 12 9 127.51822 -0.00029 + 37 Bend 5 12 13 109.65324 0.00016 + 38 Bend 6 1 15 117.17237 -0.00037 + 39 Bend 6 7 13 122.20683 -0.00064 + 40 Bend 6 11 8 124.16985 0.00036 + 41 Bend 6 11 10 115.40811 -0.00091 + 42 Bend 7 2 16 118.27313 -0.00025 + 43 Bend 7 6 11 126.13447 -0.00053 + 44 Bend 7 13 12 120.66962 0.00021 + 45 Bend 8 11 10 120.42199 0.00055 + 46 Bend 9 12 13 122.82804 0.00014 + 47 Bend 11 10 14 108.41835 -0.00021 + 48 Bend 12 5 19 109.07385 -0.00026 + 49 Bend 12 5 20 109.97680 0.00037 + 50 Bend 12 5 21 110.22730 -0.00011 + 51 Bend 19 5 20 110.44161 0.00014 + 52 Bend 19 5 21 107.07436 -0.00020 + 53 Bend 20 5 21 110.00047 0.00004 + 54 Torsion 1 3 4 2 0.03665 -0.00000 + 55 Torsion 1 3 4 18 -179.98959 0.00002 + 56 Torsion 1 6 7 2 -0.27245 -0.00006 + 57 Torsion 1 6 7 13 175.81871 -0.00003 + 58 Torsion 1 6 11 8 0.69765 0.00012 + 59 Torsion 1 6 11 10 -179.37998 -0.00003 + 60 Torsion 2 4 3 17 -179.81636 0.00003 + 61 Torsion 2 7 6 11 179.32649 -0.00011 + 62 Torsion 2 7 13 12 -103.31738 0.00033 + 63 Torsion 3 1 6 7 0.15081 0.00005 + 64 Torsion 3 1 6 11 -179.48894 0.00010 + 65 Torsion 3 4 2 7 -0.15830 -0.00001 + 66 Torsion 3 4 2 16 -179.43792 0.00006 + 67 Torsion 4 2 7 6 0.28042 0.00004 + 68 Torsion 4 2 7 13 -176.01363 0.00007 + 69 Torsion 4 3 1 6 -0.03539 -0.00002 + 70 Torsion 4 3 1 15 -179.73364 0.00005 + 71 Torsion 5 12 13 7 -176.53376 -0.00032 + 72 Torsion 6 1 3 17 179.81807 -0.00005 + 73 Torsion 6 7 2 16 179.58324 -0.00002 + 74 Torsion 6 7 13 12 80.44254 0.00034 + 75 Torsion 6 11 10 14 -179.40086 -0.00005 + 76 Torsion 7 2 4 18 179.86776 -0.00003 + 77 Torsion 7 6 1 15 179.86131 -0.00001 + 78 Torsion 7 6 11 8 -178.90817 0.00018 + 79 Torsion 7 6 11 10 1.01420 0.00003 + 80 Torsion 7 13 12 9 3.70592 -0.00048 + 81 Torsion 8 11 10 14 0.52466 -0.00019 + 82 Torsion 9 12 5 19 -122.48800 -0.00021 + 83 Torsion 9 12 5 20 -1.23009 0.00002 + 84 Torsion 9 12 5 21 120.22208 0.00024 + 85 Torsion 11 6 1 15 0.22156 0.00004 + 86 Torsion 11 6 7 13 -4.58234 -0.00009 + 87 Torsion 13 7 2 16 3.28919 0.00000 + 88 Torsion 13 12 5 19 57.76594 -0.00038 + 89 Torsion 13 12 5 20 179.02384 -0.00015 + 90 Torsion 13 12 5 21 -59.52398 0.00007 + 91 Torsion 15 1 3 17 0.11981 0.00001 + 92 Torsion 16 2 4 18 0.58815 0.00004 + 93 Torsion 17 3 4 18 0.15740 0.00006 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 542.8 + Time prior to 1st pass: 542.8 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.947D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4952664079 -1.43D+03 3.25D-04 8.34D-04 561.4 + d= 0,ls=0.0,diis 2 -648.4954865308 -2.20D-04 7.99D-05 2.97D-05 567.1 + d= 0,ls=0.0,diis 3 -648.4954813959 5.13D-06 5.24D-05 9.38D-05 572.9 + d= 0,ls=0.0,diis 4 -648.4954907880 -9.39D-06 1.19D-05 2.78D-06 578.6 + d= 0,ls=0.0,diis 5 -648.4954909832 -1.95D-07 5.16D-06 7.73D-07 584.3 + + + Total DFT energy = -648.495490983215 + One electron energy = -2425.744561007049 + Coulomb energy = 1086.169970515021 + Exchange-Corr. energy = -86.120857356200 + Nuclear repulsion energy = 777.199956865014 + + Numeric. integr. density = 93.999996976988 + + Total iterative time = 41.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019891D+01 + MO Center= 4.8D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122935D+00 + MO Center= -1.6D+00, 4.4D-01, -1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323424 10 O s 83 0.302004 10 O s + 92 0.212639 11 C s 65 0.202411 8 O s + 114 0.190024 13 O s 69 0.186450 8 O s + 110 0.157242 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113916D+00 + MO Center= -1.4D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324798 13 O s 110 0.289413 13 O s + 74 0.216795 9 O s 78 0.211092 9 O s + 101 0.206794 12 C s 87 -0.169512 10 O s + 83 -0.156114 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039548D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352182 13 O s 74 0.350331 9 O s + 78 0.346441 9 O s 110 -0.279269 13 O s + 104 0.218435 12 C pz 73 -0.158589 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029600D+00 + MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376265 8 O s 87 -0.352205 10 O s + 65 0.350334 8 O s 83 -0.297609 10 O s + 94 -0.186301 11 C py 64 -0.160508 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822416D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201381 6 C s 2 0.179693 1 C s + 56 0.172146 7 C s 11 0.169310 2 C s + 20 0.167397 3 C s 29 0.168132 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.922347D-01 + MO Center= 5.8D-01, -7.8D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226309 4 C s 47 -0.221899 6 C s + 20 0.167113 3 C s 33 0.161879 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.856691D-01 + MO Center= 5.3D-01, 1.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195962 1 C s 11 -0.192114 2 C s + 38 0.181987 5 C s 42 0.163173 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.514292D-01 + MO Center= 6.5D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261520 5 C s 42 0.240114 5 C s + 20 -0.185219 3 C s 11 0.155410 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830809D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209305 11 C s 29 0.192627 4 C s + 96 0.172918 11 C s 84 0.169285 10 O px + 85 -0.162634 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.477355D-01 + MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259585 13 O py 20 -0.172837 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.128410D-01 + MO Center= 7.0D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215305 7 C px 85 -0.186217 10 O py + 48 -0.166290 6 C px 11 0.150553 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913547D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.196523 13 O py 58 0.185052 7 C py + 85 0.184016 10 O py 94 -0.171902 11 C py + 48 -0.153489 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.327504D-01 + MO Center= 1.2D-01, -1.1D+00, -1.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197388 11 C py 22 -0.192888 3 C py + 13 0.186433 2 C py 85 0.185096 10 O py + 124 0.160294 17 H s 48 -0.152397 6 C px + 6 -0.150148 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.092474D-01 + MO Center= 2.8D-01, -7.7D-01, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210512 8 O s 30 0.196793 4 C px + 57 -0.193970 7 C px 111 -0.166553 13 O px + 4 -0.165477 1 C py 12 0.159664 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987785D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290237 12 C py 41 0.217283 5 C pz + 76 0.209738 9 O py 40 -0.198526 5 C py + 105 0.171301 12 C s 101 0.166018 12 C s + 78 -0.164331 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.861290D-01 + MO Center= 5.0D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201918 4 C px 126 0.161342 18 H s + 85 -0.158656 10 O py 31 -0.155495 4 C py + 51 0.155909 6 C s 97 -0.154112 11 C px + 113 0.152554 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.733489D-01 + MO Center= 3.2D-01, 6.1D-01, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.275010 9 O s 77 0.238371 9 O pz + 113 -0.213747 13 O pz 51 0.166776 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.706049D-01 + MO Center= -9.6D-01, -5.4D-01, 7.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254831 8 O s 84 0.234007 10 O px + 66 -0.198348 8 O px 87 0.197506 10 O s + 67 -0.190675 8 O py 31 -0.157815 4 C py + 65 0.154898 8 O s 92 -0.151599 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599202D-01 + MO Center= -1.0D-01, 1.1D+00, 2.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.241859 5 C px 102 0.214459 12 C px + 75 0.167535 9 O px 69 0.166196 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.535584D-01 + MO Center= -1.3D+00, -6.5D-03, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.298372 11 C pz 86 0.275836 10 O pz + 68 0.255942 8 O pz 90 0.174961 10 O pz + 99 0.165701 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503088D-01 + MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234739 1 C py 12 0.222371 2 C px + 13 0.195300 2 C py 122 0.192232 16 H s + 3 0.169412 1 C px 49 -0.169442 6 C py + 120 -0.168695 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.189163D-01 + MO Center= 4.7D-01, 2.7D+00, 7.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.334093 5 C pz 130 0.262130 20 H s + 40 0.215074 5 C py 131 0.212814 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091289D-01 + MO Center= 4.9D-01, 2.0D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277774 9 O pz 104 -0.201568 12 C pz + 113 0.190807 13 O pz 22 0.185612 3 C py + 81 0.154933 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.035932D-01 + MO Center= -1.1D+00, 3.7D-01, -1.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280760 8 O px 84 0.281289 10 O px + 85 0.182250 10 O py 53 -0.180971 6 C py + 87 0.179243 10 O s 97 0.175478 11 C px + 70 0.169653 8 O px 51 -0.159667 6 C s + 93 -0.158497 11 C px 88 0.151547 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932802D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.243133 13 O px 39 0.234117 5 C px + 21 0.223152 3 C px 30 -0.203706 4 C px + 3 -0.192273 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825482D-01 + MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213424 4 C py 4 0.195938 1 C py + 22 -0.187393 3 C py 23 0.170940 3 C pz + 14 0.167332 2 C pz 13 -0.159822 2 C py + 124 0.157714 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690570D-01 + MO Center= 2.6D-01, 3.7D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.297645 9 O px 102 0.200277 12 C px + 79 0.188623 9 O px 57 -0.180647 7 C px + 30 -0.165313 4 C px 3 -0.160811 1 C px + 39 -0.160875 5 C px 21 0.158906 3 C px + + Vector 41 Occ=2.000000D+00 E=-3.644220D-01 + MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275860 13 O pz 117 0.190113 13 O pz + 5 -0.183547 1 C pz 32 -0.184250 4 C pz + 112 -0.167084 13 O py 49 -0.154936 6 C py + 77 0.152480 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.241486D-01 + MO Center= -1.8D+00, 8.9D-02, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.447704 10 O pz 68 -0.380396 8 O pz + 90 0.350867 10 O pz 72 -0.268773 8 O pz + 111 0.164472 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.114067D-01 + MO Center= 4.2D-01, 9.1D-01, 9.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.465471 13 O px 75 -0.349464 9 O px + 115 0.345619 13 O px 79 -0.250055 9 O px + 86 -0.174111 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879173D-01 + MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.428341 8 O py 76 -0.288163 9 O py + 71 0.282956 8 O py 66 -0.274774 8 O px + 51 0.241397 6 C s 85 0.204358 10 O py + 98 0.198392 11 C py 89 0.195854 10 O py + 80 -0.185870 9 O py 52 -0.173394 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.846448D-01 + MO Center= -2.3D-01, 8.7D-01, 7.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.476009 9 O py 80 0.308147 9 O py + 67 0.253025 8 O py 42 -0.199001 5 C s + 114 0.186040 13 O s 71 0.170221 8 O py + 66 -0.167568 8 O px 107 0.151547 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737365D-01 + MO Center= 3.9D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.319001 6 C pz 32 0.291691 4 C pz + 14 0.244434 2 C pz 5 -0.235632 1 C pz + 54 -0.234738 6 C pz 68 0.221410 8 O pz + 36 0.207206 4 C pz 18 0.170555 2 C pz + 72 0.162425 8 O pz 9 -0.153328 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618272D-01 + MO Center= 7.4D-01, -9.1D-01, -2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293385 3 C pz 59 -0.288901 7 C pz + 113 0.243503 13 O pz 14 -0.219893 2 C pz + 27 0.212003 3 C pz 117 0.199918 13 O pz + 5 0.196657 1 C pz 63 -0.174810 7 C pz + 18 -0.166727 2 C pz 76 0.164217 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.414695D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331544 11 C pz 36 0.321861 4 C pz + 54 0.284026 6 C pz 32 0.277729 4 C pz + 68 -0.275956 8 O pz 72 -0.265790 8 O pz + 9 -0.250691 1 C pz 99 0.246748 11 C pz + 59 -0.231371 7 C pz 63 -0.227962 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.903586D-02 + MO Center= 8.0D-01, -8.6D-01, 3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388819 2 C pz 9 0.382983 1 C pz + 27 -0.356731 3 C pz 63 -0.323546 7 C pz + 59 -0.303233 7 C pz 14 0.295087 2 C pz + 5 0.290637 1 C pz 23 -0.267761 3 C pz + 102 0.243708 12 C px 106 0.220053 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.902234D-03 + MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.510496 12 C px 106 0.430058 12 C px + 79 -0.362267 9 O px 75 -0.357962 9 O px + 129 0.322884 19 H s 133 -0.304208 21 H s + 15 0.219426 2 C s 61 -0.211415 7 C px + 111 -0.205970 13 O px 27 0.198622 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.966832D-02 + MO Center= -2.7D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454468 4 C pz 95 -0.448165 11 C pz + 99 -0.431353 11 C pz 27 -0.332664 3 C pz + 54 0.315252 6 C pz 18 -0.309043 2 C pz + 32 0.291432 4 C pz 72 0.277078 8 O pz + 50 0.258544 6 C pz 68 0.254510 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.011942D-02 + MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327184 14 H s 87 -0.825333 10 O s + 96 0.509540 11 C s 88 0.441324 10 O px + 52 0.438260 6 C px 60 -0.385520 7 C s + 42 -0.339831 5 C s 129 0.330056 19 H s + 51 -0.276314 6 C s 84 0.275200 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.454669D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965571 18 H s 123 0.829960 16 H s + 33 -0.797457 4 C s 125 0.734570 17 H s + 24 -0.661576 3 C s 42 0.541237 5 C s + 121 0.493499 15 H s 15 -0.487901 2 C s + 114 0.454566 13 O s 6 -0.439475 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097351D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.134113 5 C s 133 -1.160239 21 H s + 131 -0.958987 20 H s 129 -0.830089 19 H s + 105 -0.657224 12 C s 114 0.450211 13 O s + 123 -0.428073 16 H s 125 -0.369101 17 H s + 119 0.338571 14 H s 62 -0.303333 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.280619D-01 + MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048652 17 H s 133 -0.763442 21 H s + 24 -0.731348 3 C s 129 -0.730607 19 H s + 45 -0.712980 5 C pz 131 0.597306 20 H s + 114 -0.582100 13 O s 26 0.504104 3 C py + 127 0.477996 18 H s 42 0.430345 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405262D-01 + MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.254625 16 H s 24 0.989877 3 C s + 121 -0.943565 15 H s 15 -0.905781 2 C s + 125 -0.830317 17 H s 33 -0.634459 4 C s + 127 0.605236 18 H s 129 -0.599367 19 H s + 6 0.593273 1 C s 7 -0.578702 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.498065D-01 + MO Center= 4.4D-01, -9.9D-01, -4.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.723909 12 C s 54 0.525728 6 C pz + 127 -0.528221 18 H s 33 0.503069 4 C s + 9 -0.484328 1 C pz 131 -0.447751 20 H s + 27 0.432196 3 C pz 44 0.399333 5 C py + 121 0.399400 15 H s 36 -0.397171 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.598620D-01 + MO Center= 5.9D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.432183 20 H s 133 -0.761732 21 H s + 6 -0.717023 1 C s 44 -0.717212 5 C py + 121 0.681133 15 H s 127 -0.653981 18 H s + 45 -0.644605 5 C pz 96 0.599113 11 C s + 105 -0.537116 12 C s 15 -0.523873 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.660096D-01 + MO Center= 1.6D+00, 9.1D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.387197 18 H s 129 1.057897 19 H s + 123 -1.000690 16 H s 16 0.899802 2 C px + 34 -0.898647 4 C px 33 -0.889356 4 C s + 43 0.841547 5 C px 6 0.802438 1 C s + 133 -0.744365 21 H s 125 -0.674303 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.724085D-01 + MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.131881 19 H s 133 -1.042437 21 H s + 123 0.987821 16 H s 43 0.933079 5 C px + 127 -0.762718 18 H s 16 -0.701159 2 C px + 125 0.597103 17 H s 34 0.574387 4 C px + 105 0.564605 12 C s 62 0.552017 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.832354D-01 + MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.477297 15 H s 125 -1.146680 17 H s + 15 -1.052923 2 C s 60 0.996995 7 C s + 105 0.949724 12 C s 24 0.911402 3 C s + 8 0.806549 1 C py 26 -0.790568 3 C py + 7 0.709532 1 C px 35 0.674670 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151637D-01 + MO Center= -1.0D+00, -9.5D-02, -1.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.045081 11 C s 6 1.197790 1 C s + 105 1.041485 12 C s 52 0.854141 6 C px + 33 -0.784766 4 C s 121 -0.739765 15 H s + 51 -0.625402 6 C s 89 0.607872 10 O py + 87 -0.559017 10 O s 25 0.502080 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.287952D-01 + MO Center= 1.4D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.009973 12 C s 42 -1.304572 5 C s + 44 1.027995 5 C py 96 -0.913936 11 C s + 24 -0.852516 3 C s 45 -0.741486 5 C pz + 107 0.723558 12 C py 60 -0.603090 7 C s + 15 0.588439 2 C s 51 0.542941 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.404788D-01 + MO Center= 1.4D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.156929 7 C s 33 -1.079113 4 C s + 51 -1.007171 6 C s 16 0.983799 2 C px + 26 0.956972 3 C py 125 0.833857 17 H s + 17 -0.702694 2 C py 62 -0.705194 7 C py + 98 -0.672839 11 C py 69 -0.602999 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690268D-01 + MO Center= 4.1D-01, 1.1D+00, 6.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.546814 12 C py 42 1.417261 5 C s + 44 -0.996593 5 C py 6 -0.746100 1 C s + 53 -0.742008 6 C py 78 -0.713172 9 O s + 24 -0.689931 3 C s 8 -0.657602 1 C py + 123 -0.613147 16 H s 45 0.604200 5 C pz + + Vector 66 Occ=0.000000D+00 E= 2.808959D-01 + MO Center= 6.4D-03, -1.1D+00, 4.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.979077 4 C s 6 -1.471713 1 C s + 25 -1.395042 3 C px 96 1.139352 11 C s + 17 1.005416 2 C py 34 -0.972605 4 C px + 69 -0.882895 8 O s 97 -0.849956 11 C px + 51 0.802639 6 C s 7 -0.640902 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121744D-01 + MO Center= 7.4D-01, -5.9D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.415927 3 C s 108 1.416744 12 C pz + 7 -1.367401 1 C px 78 -1.245030 9 O s + 35 1.096232 4 C py 26 1.049722 3 C py + 53 1.034050 6 C py 8 0.982947 1 C py + 15 -0.953011 2 C s 17 0.907665 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.172332D-01 + MO Center= 5.4D-01, -1.1D+00, 1.0D-04, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.424787 2 C s 35 -1.416514 4 C py + 6 1.269916 1 C s 97 -1.247539 11 C px + 8 1.136032 1 C py 16 -1.054119 2 C px + 51 -1.051175 6 C s 61 -1.015579 7 C px + 53 1.006788 6 C py 52 -0.971669 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.370077D-01 + MO Center= 4.2D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.118479 7 C s 108 1.992291 12 C pz + 53 -1.452355 6 C py 8 -1.426450 1 C py + 78 -1.362195 9 O s 51 1.355190 6 C s + 24 -1.064742 3 C s 6 -0.966890 1 C s + 116 0.915218 13 O py 17 -0.828398 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.595378D-01 + MO Center= -3.4D-01, -7.1D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.912094 6 C s 97 -1.937862 11 C px + 33 -1.686447 4 C s 52 -1.509941 6 C px + 17 -1.462335 2 C py 96 -1.433803 11 C s + 61 1.117389 7 C px 53 0.763943 6 C py + 60 0.728521 7 C s 98 0.711526 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.920283D-01 + MO Center= 1.2D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.296000 1 C s 60 -2.200408 7 C s + 51 2.035115 6 C s 25 1.995315 3 C px + 98 -1.379442 11 C py 69 -1.322492 8 O s + 35 1.249327 4 C py 52 1.200019 6 C px + 61 1.204515 7 C px 53 1.153422 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.918638D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.407290 1 C s 15 -2.254670 2 C s + 53 2.252620 6 C py 24 -1.975577 3 C s + 33 1.958895 4 C s 8 1.694996 1 C py + 16 1.650144 2 C px 34 -1.630639 4 C px + 62 -1.597794 7 C py 26 -1.476049 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.992056D-01 + MO Center= 2.8D-01, -4.8D-01, 1.9D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.278091 6 C py 6 2.026898 1 C s + 15 -1.874345 2 C s 61 1.852474 7 C px + 8 1.757863 1 C py 24 -1.683431 3 C s + 34 -1.669805 4 C px 16 1.553799 2 C px + 33 1.543622 4 C s 26 -1.340037 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.114898D-01 + MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.452676 1 C s 52 -1.447328 6 C px + 33 1.361678 4 C s 15 -1.306223 2 C s + 24 -1.240479 3 C s 7 1.179568 1 C px + 60 1.183084 7 C s 35 1.096997 4 C py + 62 -1.042384 7 C py 26 -0.938486 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03665111 y = -0.02394938 z = 0.07830256 + + moments of inertia (a.u.) + ------------------ + 2480.197947647636 41.290167075109 48.729292921509 + 41.290167075109 1605.257644391394 -43.956279440528 + 48.729292921509 -43.956279440528 3695.138945421543 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679930 0.079458 0.079458 0.521015 + 1 0 1 0 0.252849 -0.109153 -0.109153 0.471156 + 1 0 0 1 -0.757705 -3.201696 -3.201696 5.645686 + + 2 2 0 0 -51.873268 -405.358012 -405.358012 758.842756 + 2 1 1 0 -6.560606 13.516634 13.516634 -33.593873 + 2 1 0 1 -0.140865 14.368144 14.368144 -28.877153 + 2 0 2 0 -44.831496 -662.326826 -662.326826 1279.822156 + 2 0 1 1 -2.978808 -6.341801 -6.341801 9.704794 + 2 0 0 2 -60.321000 -81.533631 -81.533631 102.746262 + + + Parallel integral file used 503 records with 0 large values + + Line search: + step= 1.00 grad=-1.1D-04 hess= 4.3D-05 energy= -648.495491 mode=downhill + new step= 1.35 predicted energy= -648.495496 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33706117 -2.32874042 0.17849428 + 2 C 6.0000 1.96738972 -0.85313633 -0.34524257 + 3 C 6.0000 0.89970818 -2.96748859 0.15361354 + 4 C 6.0000 2.05813749 -2.22562694 -0.10965140 + 5 C 6.0000 0.48103302 3.48841111 -0.29431802 + 6 C 6.0000 -0.45299033 -0.94340596 -0.05693868 + 7 C 6.0000 0.72423083 -0.21654834 -0.32400604 + 8 O 8.0000 -2.83324619 -1.06299530 0.25898148 + 9 O 8.0000 0.52051884 1.85848841 1.52882303 + 10 O 8.0000 -1.93554288 0.96447721 -0.22625219 + 11 C 6.0000 -1.82326141 -0.38960221 0.01100848 + 12 C 6.0000 0.56243588 2.13179209 0.33542970 + 13 O 8.0000 0.71329215 1.15292187 -0.66302424 + 14 H 1.0000 -2.88045729 1.21818190 -0.14267253 + 15 H 1.0000 -1.24715875 -2.87972882 0.38394369 + 16 H 1.0000 2.84769945 -0.25868171 -0.55943188 + 17 H 1.0000 0.96323946 -4.03396676 0.33940676 + 18 H 1.0000 3.02747984 -2.71242015 -0.13063976 + 19 H 1.0000 -0.36025689 3.51161182 -0.99420773 + 20 H 1.0000 0.35197535 4.24738483 0.47621026 + 21 H 1.0000 1.38844280 3.69330117 -0.87244193 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.1892708931 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5458898668 0.4965184381 5.6289781009 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 584.7 + Time prior to 1st pass: 584.7 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954684890 -1.43D+03 1.14D-04 1.02D-04 603.3 + d= 0,ls=0.0,diis 2 -648.4954954237 -2.69D-05 2.74D-05 3.65D-06 609.1 + d= 0,ls=0.0,diis 3 -648.4954948427 5.81D-07 1.78D-05 1.10D-05 614.8 + d= 0,ls=0.0,diis 4 -648.4954959423 -1.10D-06 4.15D-06 3.48D-07 620.5 + d= 0,ls=0.0,diis 5 -648.4954959668 -2.44D-08 1.75D-06 1.01D-07 626.3 + + + Total DFT energy = -648.495495966751 + One electron energy = -2425.724880873147 + Coulomb energy = 1086.160842461770 + Exchange-Corr. energy = -86.120728448459 + Nuclear repulsion energy = 777.189270893085 + + Numeric. integr. density = 93.999995093085 + + Total iterative time = 41.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019897D+01 + MO Center= 4.8D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123054D+00 + MO Center= -1.6D+00, 4.2D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326012 10 O s 83 0.304409 10 O s + 92 0.215071 11 C s 65 0.205437 8 O s + 69 0.189035 8 O s 114 0.183290 13 O s + 110 0.151214 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113848D+00 + MO Center= 3.1D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327936 13 O s 110 0.291949 13 O s + 74 0.219343 9 O s 78 0.213691 9 O s + 101 0.208966 12 C s 87 -0.162667 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039374D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352965 13 O s 74 0.349865 9 O s + 78 0.345983 9 O s 110 -0.279975 13 O s + 104 0.218331 12 C pz 73 -0.158374 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029738D+00 + MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.375600 8 O s 87 -0.353008 10 O s + 65 0.349750 8 O s 83 -0.298369 10 O s + 94 -0.186536 11 C py 64 -0.160245 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822471D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201544 6 C s 2 0.179818 1 C s + 56 0.172110 7 C s 11 0.169232 2 C s + 20 0.167368 3 C s 29 0.168086 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921388D-01 + MO Center= 5.8D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227134 4 C s 47 -0.223400 6 C s + 20 0.166293 3 C s 33 0.162485 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.855906D-01 + MO Center= 5.4D-01, 1.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195805 1 C s 11 -0.191308 2 C s + 38 0.183046 5 C s 42 0.164214 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513882D-01 + MO Center= 6.4D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261859 5 C s 42 0.240502 5 C s + 20 -0.184953 3 C s 11 0.155130 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830205D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209408 11 C s 29 0.192519 4 C s + 96 0.172900 11 C s 84 0.169579 10 O px + 85 -0.162676 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.475480D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259068 13 O py 20 -0.173151 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.128858D-01 + MO Center= 7.1D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215317 7 C px 85 -0.185927 10 O py + 48 -0.166254 6 C px 11 0.150735 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913266D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197000 13 O py 58 0.185081 7 C py + 85 0.184188 10 O py 94 -0.172221 11 C py + 48 -0.153702 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.327241D-01 + MO Center= 1.2D-01, -1.1D+00, -9.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197130 11 C py 22 -0.193265 3 C py + 13 0.186158 2 C py 85 0.184914 10 O py + 124 0.160481 17 H s 48 -0.152131 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.092439D-01 + MO Center= 2.8D-01, -7.8D-01, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210552 8 O s 30 0.197315 4 C px + 57 -0.194499 7 C px 4 -0.165754 1 C py + 111 -0.166400 13 O px 12 0.159652 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987288D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290261 12 C py 41 0.217202 5 C pz + 76 0.209957 9 O py 40 -0.198668 5 C py + 105 0.171179 12 C s 101 0.165971 12 C s + 78 -0.164356 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.860647D-01 + MO Center= 4.9D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201858 4 C px 126 0.161336 18 H s + 85 -0.158879 10 O py 31 -0.156023 4 C py + 51 0.156522 6 C s 97 -0.154434 11 C px + 113 0.151500 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.733240D-01 + MO Center= 3.0D-01, 5.9D-01, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.273119 9 O s 77 0.236917 9 O pz + 113 -0.213056 13 O pz 51 0.166936 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.705642D-01 + MO Center= -9.5D-01, -5.2D-01, 8.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253981 8 O s 84 0.231827 10 O px + 66 -0.198693 8 O px 87 0.195863 10 O s + 67 -0.189720 8 O py 31 -0.157742 4 C py + 65 0.154562 8 O s 92 -0.151217 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598705D-01 + MO Center= -1.2D-01, 1.1D+00, 2.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.240428 5 C px 102 0.213313 12 C px + 75 0.167310 9 O px 69 0.165213 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536195D-01 + MO Center= -1.3D+00, 6.3D-04, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.297166 11 C pz 86 0.274366 10 O pz + 68 0.255830 8 O pz 90 0.174013 10 O pz + 99 0.165010 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503553D-01 + MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234761 1 C py 12 0.222942 2 C px + 13 0.194738 2 C py 122 0.192313 16 H s + 3 0.170034 1 C px 49 -0.169356 6 C py + 120 -0.169104 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.188723D-01 + MO Center= 4.7D-01, 2.7D+00, 5.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.333556 5 C pz 130 0.262026 20 H s + 40 0.214786 5 C py 131 0.212723 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091345D-01 + MO Center= 4.8D-01, 1.9D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277652 9 O pz 104 -0.201285 12 C pz + 113 0.190335 13 O pz 22 0.185446 3 C py + 81 0.154878 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.035665D-01 + MO Center= -1.1D+00, 3.8D-01, -1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280227 8 O px 84 0.280830 10 O px + 53 -0.181377 6 C py 85 0.182105 10 O py + 87 0.179322 10 O s 97 0.174904 11 C px + 70 0.169292 8 O px 51 -0.158760 6 C s + 93 -0.158348 11 C px 88 0.151316 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932326D-01 + MO Center= 7.5D-01, 3.8D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.243715 13 O px 39 0.234213 5 C px + 21 0.222818 3 C px 30 -0.203493 4 C px + 3 -0.191923 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825458D-01 + MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213684 4 C py 4 0.195526 1 C py + 22 -0.187454 3 C py 23 0.170972 3 C pz + 14 0.167509 2 C pz 13 -0.160245 2 C py + 124 0.157677 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689958D-01 + MO Center= 2.6D-01, 3.6D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296812 9 O px 102 0.199851 12 C px + 79 0.188059 9 O px 57 -0.180914 7 C px + 30 -0.165653 4 C px 3 -0.161167 1 C px + 21 0.159446 3 C px 39 -0.159953 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.644586D-01 + MO Center= 6.4D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276032 13 O pz 117 0.190210 13 O pz + 5 -0.183317 1 C pz 32 -0.183990 4 C pz + 112 -0.166940 13 O py 49 -0.154679 6 C py + 77 0.152601 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.242140D-01 + MO Center= -1.8D+00, 9.7D-02, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.446848 10 O pz 68 -0.379701 8 O pz + 90 0.350270 10 O pz 72 -0.268290 8 O pz + 111 0.168139 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.115020D-01 + MO Center= 4.2D-01, 9.0D-01, 9.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.463464 13 O px 75 -0.349001 9 O px + 115 0.344005 13 O px 79 -0.249541 9 O px + 86 -0.177635 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879046D-01 + MO Center= -1.7D+00, -1.4D-01, 3.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.429424 8 O py 76 -0.285999 9 O py + 71 0.283641 8 O py 66 -0.275201 8 O px + 51 0.242009 6 C s 85 0.205350 10 O py + 98 0.198965 11 C py 89 0.196738 10 O py + 80 -0.184480 9 O py 52 -0.173729 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.845580D-01 + MO Center= -2.2D-01, 8.9D-01, 7.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.477187 9 O py 80 0.308998 9 O py + 67 0.251372 8 O py 42 -0.199404 5 C s + 114 0.186054 13 O s 71 0.169152 8 O py + 66 -0.166142 8 O px 107 0.151698 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737636D-01 + MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.319171 6 C pz 32 0.291993 4 C pz + 14 0.243991 2 C pz 5 -0.235019 1 C pz + 54 -0.234777 6 C pz 68 0.221288 8 O pz + 36 0.207422 4 C pz 18 0.170180 2 C pz + 72 0.162373 8 O pz 9 -0.152927 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618049D-01 + MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293469 3 C pz 59 -0.289012 7 C pz + 113 0.243313 13 O pz 14 -0.220191 2 C pz + 27 0.212091 3 C pz 117 0.199615 13 O pz + 5 0.197142 1 C pz 63 -0.174867 7 C pz + 18 -0.166922 2 C pz 76 0.162879 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.404432D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331469 11 C pz 36 0.321959 4 C pz + 54 0.284527 6 C pz 32 0.277739 4 C pz + 68 -0.275999 8 O pz 72 -0.265977 8 O pz + 9 -0.250457 1 C pz 99 0.246781 11 C pz + 59 -0.231542 7 C pz 63 -0.228021 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.909437D-02 + MO Center= 8.0D-01, -8.6D-01, 3.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388544 2 C pz 9 0.382787 1 C pz + 27 -0.356402 3 C pz 63 -0.322841 7 C pz + 59 -0.302530 7 C pz 14 0.294869 2 C pz + 5 0.290478 1 C pz 23 -0.267544 3 C pz + 102 0.245347 12 C px 106 0.221244 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.830810D-03 + MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.509479 12 C px 106 0.429009 12 C px + 79 -0.361487 9 O px 75 -0.357185 9 O px + 129 0.322683 19 H s 133 -0.303913 21 H s + 15 0.218983 2 C s 61 -0.210521 7 C px + 111 -0.205742 13 O px 27 0.199759 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.973225D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454456 4 C pz 95 -0.448574 11 C pz + 99 -0.431732 11 C pz 27 -0.332307 3 C pz + 54 0.314722 6 C pz 18 -0.309322 2 C pz + 32 0.291357 4 C pz 72 0.277514 8 O pz + 50 0.258460 6 C pz 68 0.254801 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.023084D-02 + MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326631 14 H s 87 -0.825608 10 O s + 96 0.511951 11 C s 52 0.439512 6 C px + 88 0.440785 10 O px 60 -0.386844 7 C s + 42 -0.339073 5 C s 129 0.329972 19 H s + 51 -0.277448 6 C s 84 0.274541 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.444915D-02 + MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.961763 18 H s 123 0.826991 16 H s + 33 -0.794115 4 C s 125 0.730995 17 H s + 24 -0.660297 3 C s 42 0.547203 5 C s + 121 0.493287 15 H s 15 -0.485828 2 C s + 114 0.457271 13 O s 6 -0.440569 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097451D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.131494 5 C s 133 -1.158005 21 H s + 131 -0.957952 20 H s 129 -0.829393 19 H s + 105 -0.655365 12 C s 114 0.449469 13 O s + 123 -0.427686 16 H s 125 -0.374858 17 H s + 119 0.339605 14 H s 62 -0.302709 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.279768D-01 + MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048065 17 H s 133 -0.765772 21 H s + 129 -0.734482 19 H s 24 -0.729597 3 C s + 45 -0.711986 5 C pz 131 0.591070 20 H s + 114 -0.581823 13 O s 26 0.503628 3 C py + 127 0.481216 18 H s 42 0.439253 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405066D-01 + MO Center= 1.0D+00, -1.1D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.256280 16 H s 24 0.992802 3 C s + 121 -0.947938 15 H s 15 -0.906319 2 C s + 125 -0.832132 17 H s 33 -0.640820 4 C s + 127 0.611104 18 H s 6 0.596656 1 C s + 129 -0.593213 19 H s 7 -0.580568 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.497807D-01 + MO Center= 4.4D-01, -1.0D+00, -4.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.723349 12 C s 54 0.526869 6 C pz + 127 -0.525721 18 H s 33 0.500688 4 C s + 9 -0.485535 1 C pz 27 0.434028 3 C pz + 131 -0.428994 20 H s 36 -0.398654 4 C pz + 121 0.396445 15 H s 44 0.392859 5 C py + + Vector 58 Occ=0.000000D+00 E= 1.597817D-01 + MO Center= 5.9D-01, 1.6D+00, 9.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.441139 20 H s 133 -0.758125 21 H s + 44 -0.720693 5 C py 6 -0.713927 1 C s + 121 0.674935 15 H s 127 -0.652600 18 H s + 45 -0.647917 5 C pz 96 0.594141 11 C s + 105 -0.539757 12 C s 15 -0.520429 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.660977D-01 + MO Center= 1.6D+00, 1.3D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.379297 18 H s 129 1.062968 19 H s + 123 -0.998257 16 H s 16 0.894886 2 C px + 34 -0.894030 4 C px 33 -0.883649 4 C s + 43 0.848539 5 C px 6 0.799549 1 C s + 133 -0.754310 21 H s 125 -0.667416 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.723710D-01 + MO Center= 1.0D+00, 1.6D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.128321 19 H s 133 -1.038861 21 H s + 123 0.993167 16 H s 43 0.928059 5 C px + 127 -0.771584 18 H s 16 -0.704233 2 C px + 125 0.592691 17 H s 34 0.579234 4 C px + 105 0.571625 12 C s 62 0.549675 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.832180D-01 + MO Center= -4.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.483529 15 H s 125 -1.154127 17 H s + 15 -1.051399 2 C s 60 0.999311 7 C s + 105 0.944524 12 C s 24 0.911075 3 C s + 8 0.809012 1 C py 26 -0.796695 3 C py + 7 0.714503 1 C px 35 0.675134 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151475D-01 + MO Center= -1.0D+00, -8.3D-02, -1.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.035954 11 C s 6 1.197588 1 C s + 105 1.058219 12 C s 52 0.855639 6 C px + 33 -0.784327 4 C s 121 -0.739411 15 H s + 51 -0.621532 6 C s 89 0.604415 10 O py + 87 -0.555307 10 O s 25 0.503424 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286261D-01 + MO Center= 1.2D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.996810 12 C s 42 -1.294516 5 C s + 44 1.019782 5 C py 96 -0.935637 11 C s + 24 -0.851580 3 C s 45 -0.735873 5 C pz + 107 0.716047 12 C py 60 -0.610022 7 C s + 15 0.586092 2 C s 51 0.557703 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.405044D-01 + MO Center= 1.4D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.153011 7 C s 33 -1.077381 4 C s + 51 -1.002016 6 C s 16 0.985382 2 C px + 26 0.954944 3 C py 125 0.832828 17 H s + 62 -0.707473 7 C py 17 -0.701507 2 C py + 98 -0.673835 11 C py 69 -0.601980 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690704D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.551035 12 C py 42 1.417435 5 C s + 44 -0.997312 5 C py 6 -0.734697 1 C s + 53 -0.733078 6 C py 78 -0.708789 9 O s + 24 -0.681609 3 C s 8 -0.653590 1 C py + 45 0.609060 5 C pz 123 -0.611746 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.811007D-01 + MO Center= 2.2D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982207 4 C s 6 -1.472886 1 C s + 25 -1.398808 3 C px 96 1.151152 11 C s + 17 1.006239 2 C py 34 -0.975068 4 C px + 69 -0.888038 8 O s 97 -0.852442 11 C px + 51 0.798477 6 C s 7 -0.642361 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121478D-01 + MO Center= 7.4D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.421708 3 C s 108 1.408518 12 C pz + 7 -1.366567 1 C px 78 -1.239169 9 O s + 35 1.096075 4 C py 26 1.053374 3 C py + 53 1.040145 6 C py 8 0.988163 1 C py + 15 -0.954372 2 C s 17 0.904423 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.171269D-01 + MO Center= 5.5D-01, -1.0D+00, 2.1D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.423870 2 C s 35 -1.418693 4 C py + 6 1.263875 1 C s 97 -1.237942 11 C px + 8 1.127153 1 C py 51 -1.054005 6 C s + 16 -1.048687 2 C px 61 -1.014259 7 C px + 53 0.995684 6 C py 52 -0.967481 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.369151D-01 + MO Center= 4.1D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.114895 7 C s 108 1.993420 12 C pz + 53 -1.459728 6 C py 8 -1.430420 1 C py + 78 -1.366130 9 O s 51 1.348286 6 C s + 24 -1.054930 3 C s 6 -0.978335 1 C s + 116 0.910902 13 O py 17 -0.814854 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594844D-01 + MO Center= -3.4D-01, -7.2D-01, -8.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.922323 6 C s 97 -1.941053 11 C px + 33 -1.691970 4 C s 52 -1.502659 6 C px + 17 -1.469043 2 C py 96 -1.418431 11 C s + 61 1.121954 7 C px 53 0.761184 6 C py + 60 0.732022 7 C s 98 0.710031 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.920547D-01 + MO Center= 1.3D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.295816 1 C s 60 -2.201413 7 C s + 51 2.021506 6 C s 25 1.991681 3 C px + 98 -1.381075 11 C py 69 -1.321031 8 O s + 35 1.251377 4 C py 52 1.208141 6 C px + 61 1.199008 7 C px 53 1.148328 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.918197D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.402438 1 C s 53 2.262122 6 C py + 15 -2.245596 2 C s 24 -1.968856 3 C s + 33 1.951524 4 C s 8 1.707022 1 C py + 16 1.651325 2 C px 34 -1.634020 4 C px + 62 -1.589524 7 C py 26 -1.472665 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.992682D-01 + MO Center= 2.8D-01, -4.9D-01, 1.9D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.264722 6 C py 6 2.010847 1 C s + 15 -1.854935 2 C s 61 1.843441 7 C px + 8 1.752830 1 C py 24 -1.668036 3 C s + 34 -1.661108 4 C px 16 1.541623 2 C px + 33 1.529414 4 C s 26 -1.329209 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116565D-01 + MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.471719 1 C s 52 -1.458547 6 C px + 33 1.378143 4 C s 15 -1.324894 2 C s + 24 -1.255885 3 C s 60 1.195420 7 C s + 7 1.185334 1 C px 35 1.097692 4 C py + 62 -1.056827 7 C py 26 -0.950652 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03634995 y = -0.02364981 z = 0.07810061 + + moments of inertia (a.u.) + ------------------ + 2480.509592328905 42.811675145560 49.864001386324 + 42.811675145560 1604.523075412566 -43.657813113541 + 49.864001386324 -43.657813113541 3695.502385001592 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678870 0.066490 0.066490 0.545890 + 1 0 1 0 0.251999 -0.122260 -0.122260 0.496518 + 1 0 0 1 -0.754200 -3.191589 -3.191589 5.628978 + + 2 2 0 0 -51.867157 -405.272686 -405.272686 758.678215 + 2 1 1 0 -6.553546 13.923338 13.923338 -34.400222 + 2 1 0 1 -0.138773 14.663522 14.663522 -29.465818 + 2 0 2 0 -44.816909 -662.536404 -662.536404 1280.255900 + 2 0 1 1 -2.974575 -6.266743 -6.266743 9.558912 + 2 0 0 2 -60.313561 -81.429391 -81.429391 102.545221 + + + Parallel integral file used 503 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.636953 -4.400681 0.337305 0.000116 -0.000384 -0.000335 + 2 C 3.717827 -1.612194 -0.652414 0.000375 -0.001135 0.001049 + 3 C 1.700202 -5.607740 0.290287 -0.000018 0.000345 -0.000090 + 4 C 3.889316 -4.205825 -0.207211 -0.000160 0.000328 -0.000085 + 5 C 0.909021 6.592141 -0.556180 -0.000092 0.000985 0.001871 + 6 C -0.856028 -1.782779 -0.107599 0.000295 -0.001017 -0.000564 + 7 C 1.368598 -0.409217 -0.612283 -0.000394 0.000946 0.000363 + 8 O -5.354059 -2.008770 0.489404 0.000976 0.001425 -0.000226 + 9 O 0.983638 3.512034 2.889057 -0.000373 -0.000173 -0.000183 + 10 O -3.657646 1.822598 -0.427555 -0.000778 -0.000363 0.000468 + 11 C -3.445464 -0.736241 0.020803 -0.000255 -0.000366 0.000470 + 12 C 1.062850 4.028503 0.633870 0.001375 -0.000095 -0.000183 + 13 O 1.347927 2.178706 -1.252934 -0.001429 -0.000058 -0.000849 + 14 H -5.443275 2.302030 -0.269612 -0.000017 -0.000083 -0.000170 + 15 H -2.356788 -5.441898 0.725548 -0.000035 -0.000082 0.000012 + 16 H 5.381372 -0.488838 -1.057173 0.000176 0.000069 -0.000097 + 17 H 1.820259 -7.623092 0.641386 0.000128 -0.000112 0.000094 + 18 H 5.721107 -5.125731 -0.246873 0.000033 -0.000090 -0.000052 + 19 H -0.680787 6.635984 -1.878780 0.000169 -0.000068 -0.000630 + 20 H 0.665137 8.026393 0.899907 -0.000115 -0.000018 -0.000447 + 21 H 2.623776 6.979327 -1.648676 0.000022 -0.000053 -0.000416 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.84 | + ---------------------------------------- + | WALL | 0.07 | 15.84 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -648.49549597 -7.7D-05 0.00162 0.00029 0.01273 0.03785 720.6 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39220 -0.00006 + 2 Stretch 1 6 1.40997 0.00030 + 3 Stretch 1 15 1.08355 0.00007 + 4 Stretch 2 4 1.39552 -0.00038 + 5 Stretch 2 7 1.39683 0.00080 + 6 Stretch 2 16 1.08360 0.00020 + 7 Stretch 3 4 1.40058 -0.00017 + 8 Stretch 3 17 1.08440 0.00013 + 9 Stretch 4 18 1.08491 0.00007 + 10 Stretch 5 12 1.49787 0.00061 + 11 Stretch 5 19 1.09460 0.00027 + 12 Stretch 5 20 1.08922 -0.00032 + 13 Stretch 5 21 1.09526 0.00023 + 14 Stretch 6 7 1.40908 0.00009 + 15 Stretch 6 11 1.47951 0.00032 + 16 Stretch 7 13 1.41085 0.00071 + 17 Stretch 8 11 1.23896 -0.00162 + 18 Stretch 9 12 1.22501 -0.00013 + 19 Stretch 10 11 1.37929 -0.00043 + 20 Stretch 10 14 0.98194 -0.00002 + 21 Stretch 12 13 1.40636 0.00030 + 22 Bend 1 3 4 119.67664 0.00017 + 23 Bend 1 3 17 120.01356 -0.00002 + 24 Bend 1 6 7 118.02015 -0.00001 + 25 Bend 1 6 11 115.86524 0.00009 + 26 Bend 2 4 3 119.92654 0.00016 + 27 Bend 2 4 18 119.74398 -0.00005 + 28 Bend 2 7 6 120.75294 -0.00050 + 29 Bend 2 7 13 116.46282 0.00003 + 30 Bend 3 1 6 121.38901 0.00003 + 31 Bend 3 1 15 121.08014 -0.00004 + 32 Bend 3 4 18 120.32945 -0.00011 + 33 Bend 4 2 7 120.23345 0.00016 + 34 Bend 4 2 16 121.33758 -0.00010 + 35 Bend 4 3 17 120.30969 -0.00015 + 36 Bend 5 12 9 127.57384 -0.00010 + 37 Bend 5 12 13 109.73904 0.00040 + 38 Bend 6 1 15 117.53043 0.00002 + 39 Bend 6 7 13 122.66839 0.00048 + 40 Bend 6 11 8 124.10726 0.00011 + 41 Bend 6 11 10 115.78333 0.00056 + 42 Bend 7 2 16 118.42495 -0.00006 + 43 Bend 7 6 11 126.11350 -0.00008 + 44 Bend 7 13 12 120.38774 -0.00010 + 45 Bend 8 11 10 120.10924 -0.00067 + 46 Bend 9 12 13 122.68481 -0.00030 + 47 Bend 11 10 14 108.50226 -0.00005 + 48 Bend 12 5 19 109.25591 -0.00001 + 49 Bend 12 5 20 109.88391 0.00031 + 50 Bend 12 5 21 110.26255 -0.00006 + 51 Bend 19 5 20 110.27239 -0.00003 + 52 Bend 19 5 21 107.17503 -0.00023 + 53 Bend 20 5 21 109.95080 -0.00001 + 54 Torsion 1 3 4 2 -0.00268 -0.00002 + 55 Torsion 1 3 4 18 179.94072 0.00000 + 56 Torsion 1 6 7 2 -0.39834 -0.00012 + 57 Torsion 1 6 7 13 175.54859 -0.00016 + 58 Torsion 1 6 11 8 0.16372 -0.00002 + 59 Torsion 1 6 11 10 -179.68388 -0.00007 + 60 Torsion 2 4 3 17 -179.88362 0.00002 + 61 Torsion 2 7 6 11 179.20007 -0.00021 + 62 Torsion 2 7 13 12 -104.86033 0.00017 + 63 Torsion 3 1 6 7 0.17731 0.00007 + 64 Torsion 3 1 6 11 -179.46214 0.00015 + 65 Torsion 3 4 2 7 -0.21796 -0.00003 + 66 Torsion 3 4 2 16 -179.47722 0.00006 + 67 Torsion 4 2 7 6 0.42429 0.00010 + 68 Torsion 4 2 7 13 -175.76484 0.00012 + 69 Torsion 4 3 1 6 0.02026 0.00000 + 70 Torsion 4 3 1 15 -179.73895 0.00007 + 71 Torsion 5 12 13 7 -175.78215 -0.00029 + 72 Torsion 6 1 3 17 179.90156 -0.00004 + 73 Torsion 6 7 2 16 179.70488 0.00001 + 74 Torsion 6 7 13 12 79.03021 0.00023 + 75 Torsion 6 11 10 14 -179.22300 -0.00006 + 76 Torsion 7 2 4 18 179.83830 -0.00005 + 77 Torsion 7 6 1 15 179.94476 0.00001 + 78 Torsion 7 6 11 8 -179.44229 0.00007 + 79 Torsion 7 6 11 10 0.71011 0.00001 + 80 Torsion 7 13 12 9 4.73204 -0.00041 + 81 Torsion 8 11 10 14 0.92288 -0.00011 + 82 Torsion 9 12 5 19 -122.33751 -0.00016 + 83 Torsion 9 12 5 20 -1.23111 -0.00000 + 84 Torsion 9 12 5 21 120.12127 0.00016 + 85 Torsion 11 6 1 15 0.30531 0.00009 + 86 Torsion 11 6 7 13 -4.85300 -0.00025 + 87 Torsion 13 7 2 16 3.51575 0.00003 + 88 Torsion 13 12 5 19 58.20852 -0.00029 + 89 Torsion 13 12 5 20 179.31492 -0.00013 + 90 Torsion 13 12 5 21 -59.33270 0.00002 + 91 Torsion 15 1 3 17 0.14235 0.00002 + 92 Torsion 16 2 4 18 0.57904 0.00004 + 93 Torsion 17 3 4 18 0.05979 0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 657.6 + Time prior to 1st pass: 657.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.952D+06 #integrals = 2.199D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954656772 -1.43D+03 2.01D-04 2.80D-04 676.2 + d= 0,ls=0.0,diis 2 -648.4955371395 -7.15D-05 6.12D-05 1.63D-05 681.9 + d= 0,ls=0.0,diis 3 -648.4955327034 4.44D-06 4.12D-05 6.55D-05 687.6 + d= 0,ls=0.0,diis 4 -648.4955392451 -6.54D-06 6.83D-06 9.28D-07 693.3 + d= 0,ls=0.0,diis 5 -648.4955393209 -7.58D-08 2.84D-06 2.02D-07 699.0 + + + Total DFT energy = -648.495539320909 + One electron energy = -2426.312511044237 + Coulomb energy = 1086.454226285979 + Exchange-Corr. energy = -86.121021216219 + Nuclear repulsion energy = 777.483766653568 + + Numeric. integr. density = 93.999992408421 + + Total iterative time = 41.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019869D+01 + MO Center= 4.7D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123008D+00 + MO Center= -1.6D+00, 4.3D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327499 10 O s 83 0.305642 10 O s + 92 0.214715 11 C s 65 0.204356 8 O s + 69 0.187874 8 O s 114 0.182938 13 O s + 110 0.150913 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113653D+00 + MO Center= 3.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328145 13 O s 110 0.292053 13 O s + 74 0.219423 9 O s 78 0.213759 9 O s + 101 0.209097 12 C s 87 -0.162891 10 O s + 83 -0.150174 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039325D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352779 13 O s 74 0.349893 9 O s + 78 0.346072 9 O s 110 -0.279836 13 O s + 104 0.218393 12 C pz 73 -0.158390 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030051D+00 + MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376516 8 O s 65 0.350550 8 O s + 87 -0.351490 10 O s 83 -0.297035 10 O s + 94 -0.186101 11 C py 64 -0.160608 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823121D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201877 6 C s 2 0.179841 1 C s + 56 0.172412 7 C s 11 0.169203 2 C s + 20 0.166944 3 C s 29 0.167664 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920708D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228144 4 C s 47 -0.224861 6 C s + 20 0.165012 3 C s 33 0.163302 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.856875D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195599 1 C s 11 -0.190100 2 C s + 38 0.184031 5 C s 42 0.165009 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512561D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262029 5 C s 42 0.240605 5 C s + 20 -0.184985 3 C s 11 0.154611 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.831836D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209670 11 C s 29 0.192497 4 C s + 96 0.172892 11 C s 84 0.169737 10 O px + 85 -0.164633 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473576D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258622 13 O py 20 -0.173659 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.131569D-01 + MO Center= 7.9D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.216242 7 C px 85 -0.186196 10 O py + 48 -0.166174 6 C px 11 0.151112 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913342D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197557 13 O py 58 0.185513 7 C py + 85 0.184411 10 O py 94 -0.172367 11 C py + 48 -0.154554 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.326058D-01 + MO Center= 1.2D-01, -1.1D+00, -8.8D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197359 11 C py 22 -0.193493 3 C py + 13 0.185624 2 C py 85 0.185396 10 O py + 124 0.160656 17 H s 48 -0.151875 6 C px + 6 -0.150665 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.095069D-01 + MO Center= 2.7D-01, -7.7D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211947 8 O s 30 0.196091 4 C px + 57 -0.193862 7 C px 111 -0.166806 13 O px + 4 -0.165865 1 C py 12 0.159587 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985128D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289633 12 C py 41 0.218233 5 C pz + 76 0.209932 9 O py 40 -0.197853 5 C py + 105 0.171492 12 C s 78 -0.166008 9 O s + 101 0.166606 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.860944D-01 + MO Center= 4.8D-01, -2.9D-01, -5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203049 4 C px 126 0.160803 18 H s + 51 0.158747 6 C s 85 -0.158737 10 O py + 97 -0.155521 11 C px 31 -0.153769 4 C py + 113 0.150794 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.734201D-01 + MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.267407 9 O s 77 0.231898 9 O pz + 113 -0.211043 13 O pz 51 0.166764 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.706838D-01 + MO Center= -9.0D-01, -4.8D-01, 8.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.250382 8 O s 84 0.225565 10 O px + 66 -0.199097 8 O px 87 0.191790 10 O s + 67 -0.186297 8 O py 31 -0.158963 4 C py + 65 0.153073 8 O s 92 -0.150166 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598329D-01 + MO Center= -1.2D-01, 1.1D+00, 2.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.237485 5 C px 102 0.210528 12 C px + 75 0.165458 9 O px 69 0.163512 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536510D-01 + MO Center= -1.2D+00, -2.3D-02, 2.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.292977 11 C pz 86 0.271713 10 O pz + 68 0.253388 8 O pz 90 0.172442 10 O pz + 99 0.163255 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.505183D-01 + MO Center= 5.6D-01, -8.4D-01, -2.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233201 1 C py 12 0.220307 2 C px + 13 0.193542 2 C py 122 0.190350 16 H s + 49 -0.170249 6 C py 3 0.167744 1 C px + 120 -0.167368 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184049D-01 + MO Center= 4.6D-01, 2.7D+00, 7.5D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.332379 5 C pz 130 0.260955 20 H s + 40 0.211970 5 C py 131 0.212091 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091284D-01 + MO Center= 4.7D-01, 3.1D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276383 9 O pz 104 -0.200336 12 C pz + 113 0.189132 13 O pz 22 0.185699 3 C py + 81 0.154253 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036040D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280713 10 O px 66 0.277438 8 O px + 53 -0.181509 6 C py 85 0.179240 10 O py + 87 0.178316 10 O s 97 0.171870 11 C px + 70 0.167734 8 O px 93 -0.159200 11 C px + 51 -0.155167 6 C s 88 0.151785 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932330D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.244242 13 O px 39 0.233817 5 C px + 21 0.223478 3 C px 30 -0.204484 4 C px + 3 -0.192767 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825411D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213570 4 C py 4 0.194656 1 C py + 22 -0.186502 3 C py 23 0.171140 3 C pz + 14 0.168052 2 C pz 13 -0.160261 2 C py + 124 0.157050 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689917D-01 + MO Center= 2.5D-01, 3.5D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296729 9 O px 102 0.199568 12 C px + 79 0.188011 9 O px 57 -0.181570 7 C px + 30 -0.166859 4 C px 3 -0.162504 1 C px + 21 0.161489 3 C px 39 -0.158603 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.643838D-01 + MO Center= 6.5D-01, -5.8D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276627 13 O pz 117 0.190537 13 O pz + 5 -0.183090 1 C pz 32 -0.183523 4 C pz + 112 -0.168623 13 O py 49 -0.154403 6 C py + 77 0.153451 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.246043D-01 + MO Center= -1.8D+00, 1.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.445573 10 O pz 68 -0.380141 8 O pz + 90 0.349417 10 O pz 72 -0.268510 8 O pz + 111 0.169752 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.116610D-01 + MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.461685 13 O px 75 -0.348892 9 O px + 115 0.342508 13 O px 79 -0.249258 9 O px + 86 -0.178469 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.881330D-01 + MO Center= -1.8D+00, -2.1D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437526 8 O py 71 0.289053 8 O py + 66 -0.281861 8 O px 76 -0.268564 9 O py + 51 0.247479 6 C s 85 0.208727 10 O py + 98 0.202112 11 C py 89 0.200161 10 O py + 52 -0.176019 6 C px 70 -0.174386 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845603D-01 + MO Center= -1.3D-01, 9.6D-01, 7.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.487236 9 O py 80 0.315683 9 O py + 67 0.235982 8 O py 42 -0.202723 5 C s + 114 0.189926 13 O s 71 0.158948 8 O py + 66 -0.156679 8 O px 107 0.154899 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737953D-01 + MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318638 6 C pz 32 0.291802 4 C pz + 14 0.244429 2 C pz 5 -0.235060 1 C pz + 54 -0.234331 6 C pz 68 0.220970 8 O pz + 36 0.207303 4 C pz 18 0.170544 2 C pz + 72 0.162116 8 O pz 9 -0.152899 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.616994D-01 + MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293915 3 C pz 59 -0.289173 7 C pz + 113 0.243186 13 O pz 14 -0.219336 2 C pz + 27 0.212490 3 C pz 117 0.199326 13 O pz + 5 0.196327 1 C pz 63 -0.174923 7 C pz + 18 -0.166342 2 C pz 76 0.160369 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.413886D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332566 11 C pz 36 0.321297 4 C pz + 54 0.284072 6 C pz 32 0.277410 4 C pz + 68 -0.276633 8 O pz 72 -0.266479 8 O pz + 9 -0.250328 1 C pz 99 0.247401 11 C pz + 59 -0.231055 7 C pz 63 -0.227484 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.906411D-02 + MO Center= 8.0D-01, -8.4D-01, 3.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388125 2 C pz 9 0.382301 1 C pz + 27 -0.355334 3 C pz 63 -0.321737 7 C pz + 59 -0.301286 7 C pz 14 0.294211 2 C pz + 5 0.290028 1 C pz 23 -0.266647 3 C pz + 102 0.248870 12 C px 106 0.223665 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.634306D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.507359 12 C px 106 0.426593 12 C px + 79 -0.359606 9 O px 75 -0.355410 9 O px + 129 0.322258 19 H s 133 -0.303938 21 H s + 15 0.218669 2 C s 61 -0.208674 7 C px + 111 -0.205433 13 O px 27 0.202687 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.945205D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454273 4 C pz 95 -0.448267 11 C pz + 99 -0.431394 11 C pz 27 -0.331503 3 C pz + 54 0.315299 6 C pz 18 -0.309574 2 C pz + 32 0.291537 4 C pz 72 0.276869 8 O pz + 50 0.258959 6 C pz 68 0.254474 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.991479D-02 + MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327122 14 H s 87 -0.826572 10 O s + 96 0.510907 11 C s 88 0.440670 10 O px + 52 0.438435 6 C px 60 -0.384696 7 C s + 42 -0.344912 5 C s 129 0.336288 19 H s + 51 -0.275962 6 C s 84 0.274480 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.450444D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962107 18 H s 123 0.828738 16 H s + 33 -0.795499 4 C s 125 0.732497 17 H s + 24 -0.660807 3 C s 42 0.543502 5 C s + 121 0.495286 15 H s 15 -0.487622 2 C s + 114 0.456099 13 O s 6 -0.441869 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.101112D-01 + MO Center= 6.5D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.131909 5 C s 133 -1.158719 21 H s + 131 -0.959815 20 H s 129 -0.830575 19 H s + 105 -0.650779 12 C s 114 0.446877 13 O s + 123 -0.422337 16 H s 125 -0.374932 17 H s + 119 0.343586 14 H s 62 -0.303034 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.281922D-01 + MO Center= 7.8D-01, 1.4D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.054303 17 H s 133 -0.761870 21 H s + 24 -0.735575 3 C s 129 -0.730160 19 H s + 45 -0.707500 5 C pz 131 0.591626 20 H s + 114 -0.581395 13 O s 26 0.506096 3 C py + 127 0.478656 18 H s 42 0.438264 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405556D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.253216 16 H s 24 0.990267 3 C s + 121 -0.953614 15 H s 15 -0.904633 2 C s + 125 -0.825517 17 H s 33 -0.652263 4 C s + 127 0.624779 18 H s 6 0.603940 1 C s + 7 -0.583220 1 C px 129 -0.583986 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.498679D-01 + MO Center= 4.5D-01, -9.9D-01, -4.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.731085 12 C s 54 0.528486 6 C pz + 127 -0.514460 18 H s 33 0.493168 4 C s + 9 -0.486156 1 C pz 131 -0.436865 20 H s + 27 0.434530 3 C pz 36 -0.399787 4 C pz + 44 0.398545 5 C py 121 0.384466 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.597278D-01 + MO Center= 6.0D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.433310 20 H s 133 -0.748449 21 H s + 6 -0.722821 1 C s 44 -0.713116 5 C py + 121 0.675258 15 H s 127 -0.674645 18 H s + 45 -0.647494 5 C pz 96 0.602210 11 C s + 105 -0.528524 12 C s 15 -0.525558 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.664072D-01 + MO Center= 1.6D+00, 5.6D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.389085 18 H s 129 1.035030 19 H s + 123 -1.027698 16 H s 16 0.916448 2 C px + 34 -0.904227 4 C px 33 -0.884669 4 C s + 43 0.833298 5 C px 6 0.796982 1 C s + 133 -0.740684 21 H s 125 -0.688255 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725823D-01 + MO Center= 9.7D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.157924 19 H s 133 -1.059242 21 H s + 123 0.963841 16 H s 43 0.949340 5 C px + 127 -0.736370 18 H s 16 -0.684721 2 C px + 125 0.577654 17 H s 105 0.567887 12 C s + 34 0.556042 4 C px 62 0.539286 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.833527D-01 + MO Center= -4.8D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.478865 15 H s 125 -1.151859 17 H s + 15 -1.054160 2 C s 60 0.998771 7 C s + 105 0.948587 12 C s 24 0.914534 3 C s + 8 0.809074 1 C py 26 -0.793405 3 C py + 7 0.710951 1 C px 35 0.674538 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.149669D-01 + MO Center= -1.0D+00, -1.1D-01, 4.4D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.057366 11 C s 6 1.202831 1 C s + 105 1.013801 12 C s 52 0.859186 6 C px + 33 -0.793216 4 C s 121 -0.755499 15 H s + 51 -0.627916 6 C s 89 0.610534 10 O py + 87 -0.558776 10 O s 25 0.502991 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285762D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.022539 12 C s 42 -1.300756 5 C s + 44 1.023619 5 C py 96 -0.894360 11 C s + 24 -0.847626 3 C s 45 -0.746935 5 C pz + 107 0.713502 12 C py 60 -0.608761 7 C s + 15 0.589441 2 C s 51 0.530661 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.405741D-01 + MO Center= 1.4D-01, -7.3D-01, -8.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.160498 7 C s 33 -1.071448 4 C s + 51 -1.000706 6 C s 16 0.986155 2 C px + 26 0.954970 3 C py 125 0.833047 17 H s + 62 -0.707262 7 C py 17 -0.698572 2 C py + 98 -0.676164 11 C py 69 -0.599931 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689818D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.553236 12 C py 42 1.423768 5 C s + 44 -1.000310 5 C py 6 -0.730064 1 C s + 53 -0.728511 6 C py 78 -0.709354 9 O s + 24 -0.672005 3 C s 8 -0.649198 1 C py + 45 0.616889 5 C pz 123 -0.610071 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807199D-01 + MO Center= 5.7D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.983738 4 C s 6 -1.477892 1 C s + 25 -1.403241 3 C px 96 1.126933 11 C s + 17 1.007328 2 C py 34 -0.978900 4 C px + 69 -0.888353 8 O s 97 -0.859803 11 C px + 51 0.803499 6 C s 7 -0.637913 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122288D-01 + MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.417940 3 C s 108 1.409386 12 C pz + 7 -1.359078 1 C px 78 -1.237935 9 O s + 35 1.081589 4 C py 26 1.054171 3 C py + 53 1.053209 6 C py 8 1.002939 1 C py + 15 -0.936865 2 C s 34 0.914630 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.171880D-01 + MO Center= 5.6D-01, -1.0D+00, 4.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.423264 2 C s 35 -1.432961 4 C py + 6 1.260861 1 C s 97 -1.233928 11 C px + 8 1.099713 1 C py 16 -1.036887 2 C px + 51 -1.027072 6 C s 61 -1.002341 7 C px + 53 0.978324 6 C py 52 -0.973023 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.369748D-01 + MO Center= 4.0D-01, 4.6D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.120372 7 C s 108 1.989008 12 C pz + 53 -1.480836 6 C py 8 -1.446894 1 C py + 51 1.359688 6 C s 78 -1.361717 9 O s + 24 -1.029460 3 C s 6 -1.016669 1 C s + 116 0.906952 13 O py 17 -0.803133 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.590193D-01 + MO Center= -3.3D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.931167 6 C s 97 -1.927296 11 C px + 33 -1.688488 4 C s 52 -1.499718 6 C px + 17 -1.470673 2 C py 96 -1.430923 11 C s + 61 1.128752 7 C px 53 0.751518 6 C py + 60 0.750258 7 C s 98 0.711831 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.922481D-01 + MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.282919 1 C s 60 -2.195731 7 C s + 51 2.031250 6 C s 25 1.993505 3 C px + 98 -1.375928 11 C py 69 -1.317242 8 O s + 35 1.258266 4 C py 52 1.212018 6 C px + 61 1.197891 7 C px 53 1.130281 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.917689D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.404417 1 C s 53 2.266566 6 C py + 15 -2.246964 2 C s 24 -1.958058 3 C s + 33 1.943805 4 C s 8 1.703975 1 C py + 16 1.651451 2 C px 34 -1.626128 4 C px + 62 -1.589379 7 C py 26 -1.465467 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994704D-01 + MO Center= 3.0D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.287305 6 C py 6 2.063091 1 C s + 15 -1.903983 2 C s 61 1.837661 7 C px + 8 1.766242 1 C py 24 -1.699465 3 C s + 34 -1.679284 4 C px 16 1.563089 2 C px + 33 1.566632 4 C s 26 -1.352778 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.121603D-01 + MO Center= 2.7D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.460935 6 C px 6 1.425797 1 C s + 33 1.345694 4 C s 15 -1.280297 2 C s + 24 -1.217804 3 C s 60 1.196457 7 C s + 7 1.178865 1 C px 35 1.107715 4 C py + 62 -1.040172 7 C py 26 -0.922021 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 4 0 2012 2012 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03300536 y = -0.02233366 z = 0.07818494 + + moments of inertia (a.u.) + ------------------ + 2478.202783906069 46.816663935234 50.032520039857 + 46.816663935234 1601.953147741128 -43.986480672621 + 50.032520039857 -43.986480672621 3690.020201330463 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.669810 -0.078313 -0.078313 0.826435 + 1 0 1 0 0.249833 -0.178816 -0.178816 0.607465 + 1 0 0 1 -0.752272 -3.193962 -3.193962 5.635651 + + 2 2 0 0 -51.888636 -404.485635 -404.485635 757.082634 + 2 1 1 0 -6.593029 15.044031 15.044031 -36.681091 + 2 1 0 1 -0.148867 14.694622 14.694622 -29.538111 + 2 0 2 0 -44.838624 -661.832876 -661.832876 1278.827129 + 2 0 1 1 -2.979465 -6.365828 -6.365828 9.752192 + 2 0 0 2 -60.315599 -81.508672 -81.508672 102.701744 + + + Parallel integral file used 504 records with 0 large values + + Line search: + step= 1.00 grad=-6.1D-05 hess= 1.8D-05 energy= -648.495539 mode=downhill + new step= 1.70 predicted energy= -648.495548 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33758103 -2.32282539 0.18187041 + 2 C 6.0000 1.97320587 -0.85693456 -0.34792867 + 3 C 6.0000 0.89691553 -2.96728016 0.15431023 + 4 C 6.0000 2.05870423 -2.23014634 -0.11222788 + 5 C 6.0000 0.46599185 3.48087363 -0.29682701 + 6 C 6.0000 -0.44740873 -0.93864797 -0.05442708 + 7 C 6.0000 0.73267023 -0.21828847 -0.32263210 + 8 O 8.0000 -2.82892923 -1.05491214 0.25306301 + 9 O 8.0000 0.51816851 1.85660869 1.53221601 + 10 O 8.0000 -1.91959536 0.97455316 -0.22738977 + 11 C 6.0000 -1.81665701 -0.38073735 0.01090711 + 12 C 6.0000 0.55851531 2.12788175 0.33816069 + 13 O 8.0000 0.72800329 1.15227946 -0.66032887 + 14 H 1.0000 -2.86145651 1.23633482 -0.14357976 + 15 H 1.0000 -1.24737323 -2.87295869 0.38806281 + 16 H 1.0000 2.85589247 -0.26673166 -0.56213510 + 17 H 1.0000 0.95499063 -4.03390337 0.33905399 + 18 H 1.0000 3.02573782 -2.72099661 -0.13455186 + 19 H 1.0000 -0.37740574 3.49839531 -0.99368934 + 20 H 1.0000 0.32977717 4.23673013 0.47618181 + 21 H 1.0000 1.37344202 3.69493463 -0.87102439 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.6917919408 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.0221901706 0.6867430439 5.6427886704 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 699.4 + Time prior to 1st pass: 699.4 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955118826 -1.43D+03 1.42D-04 1.38D-04 718.0 + d= 0,ls=0.0,diis 2 -648.4955471240 -3.52D-05 4.33D-05 7.97D-06 723.7 + d= 0,ls=0.0,diis 3 -648.4955449578 2.17D-06 2.91D-05 3.17D-05 729.4 + d= 0,ls=0.0,diis 4 -648.4955481679 -3.21D-06 4.87D-06 4.53D-07 735.1 + d= 0,ls=0.0,diis 5 -648.4955482041 -3.62D-08 2.06D-06 1.03D-07 740.8 + + + Total DFT energy = -648.495548204075 + One electron energy = -2426.726993379083 + Coulomb energy = 1086.660909533506 + Exchange-Corr. energy = -86.121256299257 + Nuclear repulsion energy = 777.691791940759 + + Numeric. integr. density = 93.999989833664 + + Total iterative time = 41.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019849D+01 + MO Center= 4.7D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122985D+00 + MO Center= -1.6D+00, 4.3D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328570 10 O s 83 0.306531 10 O s + 92 0.214479 11 C s 65 0.203603 8 O s + 69 0.187060 8 O s 114 0.182643 13 O s + 110 0.150659 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113522D+00 + MO Center= 4.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328323 13 O s 110 0.292150 13 O s + 74 0.219490 9 O s 78 0.213816 9 O s + 101 0.209203 12 C s 87 -0.163000 10 O s + 83 -0.150334 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039295D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352645 13 O s 74 0.349913 9 O s + 78 0.346136 9 O s 110 -0.279735 13 O s + 104 0.218436 12 C pz 73 -0.158402 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030274D+00 + MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377158 8 O s 65 0.351112 8 O s + 87 -0.350414 10 O s 83 -0.296089 10 O s + 94 -0.185797 11 C py 64 -0.160863 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823560D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202122 6 C s 2 0.179853 1 C s + 56 0.172634 7 C s 11 0.169180 2 C s + 20 0.166634 3 C s 29 0.167356 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920242D-01 + MO Center= 5.8D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228843 4 C s 47 -0.225889 6 C s + 20 0.164058 3 C s 33 0.163866 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.857555D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195408 1 C s 11 -0.189169 2 C s + 38 0.184766 5 C s 42 0.165606 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.511637D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262126 5 C s 42 0.240656 5 C s + 20 -0.185019 3 C s 11 0.154256 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.833020D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209857 11 C s 29 0.192477 4 C s + 96 0.172888 11 C s 84 0.169845 10 O px + 85 -0.166019 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472255D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258310 13 O py 20 -0.174015 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.133480D-01 + MO Center= 8.5D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.216901 7 C px 85 -0.186353 10 O py + 48 -0.166125 6 C px 11 0.151381 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913411D-01 + MO Center= 1.3D-01, -2.6D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197931 13 O py 58 0.185808 7 C py + 85 0.184574 10 O py 94 -0.172485 11 C py + 48 -0.155153 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.325229D-01 + MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197523 11 C py 22 -0.193633 3 C py + 13 0.185240 2 C py 85 0.185738 10 O py + 124 0.160770 17 H s 6 -0.151177 1 C s + 48 -0.151696 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.096949D-01 + MO Center= 2.6D-01, -7.7D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212920 8 O s 30 0.195187 4 C px + 57 -0.193364 7 C px 111 -0.167079 13 O px + 4 -0.165903 1 C py 12 0.159508 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983647D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289168 12 C py 41 0.218931 5 C pz + 76 0.209882 9 O py 40 -0.197249 5 C py + 105 0.171678 12 C s 78 -0.167106 9 O s + 101 0.167006 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.861228D-01 + MO Center= 4.7D-01, -2.8D-01, -5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203899 4 C px 51 0.160332 6 C s + 126 0.160386 18 H s 85 -0.158587 10 O py + 97 -0.156273 11 C px 31 -0.152071 4 C py + 113 0.150236 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.734948D-01 + MO Center= 2.6D-01, 5.1D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.263419 9 O s 77 0.228381 9 O pz + 113 -0.209702 13 O pz 51 0.166260 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.707619D-01 + MO Center= -8.6D-01, -4.6D-01, 9.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247877 8 O s 84 0.221119 10 O px + 66 -0.199289 8 O px 87 0.188950 10 O s + 67 -0.183956 8 O py 31 -0.159604 4 C py + 65 0.152018 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.598063D-01 + MO Center= -1.2D-01, 1.1D+00, 2.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.235288 5 C px 102 0.208510 12 C px + 75 0.164120 9 O px 69 0.162211 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536806D-01 + MO Center= -1.2D+00, -4.2D-02, 1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.289811 11 C pz 86 0.269626 10 O pz + 68 0.251460 8 O pz 90 0.171195 10 O pz + 99 0.161890 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.506298D-01 + MO Center= 5.4D-01, -8.2D-01, -2.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232007 1 C py 12 0.218261 2 C px + 13 0.192653 2 C py 122 0.188843 16 H s + 49 -0.170850 6 C py 3 0.165968 1 C px + 120 -0.166028 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.180844D-01 + MO Center= 4.5D-01, 2.7D+00, 8.9D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.331450 5 C pz 130 0.260083 20 H s + 131 0.211544 20 H s 40 0.209782 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.091263D-01 + MO Center= 4.6D-01, -7.2D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275443 9 O pz 104 -0.199630 12 C pz + 113 0.188240 13 O pz 22 0.185790 3 C py + 81 0.153786 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036256D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280475 10 O px 66 0.275289 8 O px + 53 -0.181513 6 C py 85 0.177111 10 O py + 87 0.177562 10 O s 97 0.169612 11 C px + 70 0.166525 8 O px 93 -0.159719 11 C px + 51 -0.152501 6 C s 88 0.152038 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932334D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.244637 13 O px 39 0.233508 5 C px + 21 0.223906 3 C px 30 -0.205148 4 C px + 3 -0.193329 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825340D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213478 4 C py 4 0.194022 1 C py + 22 -0.185836 3 C py 23 0.171224 3 C pz + 14 0.168404 2 C pz 13 -0.160275 2 C py + 124 0.156603 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689906D-01 + MO Center= 2.5D-01, 3.3D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296499 9 O px 102 0.199264 12 C px + 79 0.187868 9 O px 57 -0.182009 7 C px + 30 -0.167725 4 C px 3 -0.163456 1 C px + 21 0.162942 3 C px 39 -0.157591 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.643272D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276960 13 O pz 117 0.190711 13 O pz + 5 -0.182863 1 C pz 32 -0.183130 4 C pz + 112 -0.169786 13 O py 49 -0.154193 6 C py + 77 0.153986 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.248831D-01 + MO Center= -1.8D+00, 1.0D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444647 10 O pz 68 -0.380426 8 O pz + 90 0.348794 10 O pz 72 -0.268645 8 O pz + 111 0.170950 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.117781D-01 + MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.460376 13 O px 75 -0.348793 9 O px + 115 0.341403 13 O px 79 -0.249036 9 O px + 86 -0.179105 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883001D-01 + MO Center= -1.8D+00, -2.5D-01, 3.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442225 8 O py 71 0.292189 8 O py + 66 -0.285891 8 O px 76 -0.257530 9 O py + 51 0.250726 6 C s 85 0.210589 10 O py + 98 0.203911 11 C py 89 0.202086 10 O py + 52 -0.177365 6 C px 70 -0.177006 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845586D-01 + MO Center= -7.5D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.493145 9 O py 80 0.319641 9 O py + 67 0.226315 8 O py 42 -0.204679 5 C s + 114 0.192148 13 O s 107 0.156750 12 C py + 71 0.152535 8 O py 66 -0.150709 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.738149D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318253 6 C pz 32 0.291656 4 C pz + 14 0.244726 2 C pz 5 -0.235066 1 C pz + 54 -0.234015 6 C pz 68 0.220729 8 O pz + 36 0.207211 4 C pz 18 0.170795 2 C pz + 72 0.161924 8 O pz 9 -0.152864 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.616205D-01 + MO Center= 7.4D-01, -9.2D-01, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294230 3 C pz 59 -0.289283 7 C pz + 113 0.243092 13 O pz 14 -0.218750 2 C pz + 27 0.212772 3 C pz 117 0.199117 13 O pz + 5 0.195776 1 C pz 63 -0.174963 7 C pz + 18 -0.165943 2 C pz 76 0.158528 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.420779D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333357 11 C pz 36 0.320812 4 C pz + 54 0.283733 6 C pz 32 0.277164 4 C pz + 68 -0.277092 8 O pz 72 -0.266845 8 O pz + 9 -0.250234 1 C pz 99 0.247853 11 C pz + 59 -0.230719 7 C pz 63 -0.227114 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.904253D-02 + MO Center= 8.0D-01, -8.3D-01, 3.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387815 2 C pz 9 0.381923 1 C pz + 27 -0.354527 3 C pz 63 -0.320917 7 C pz + 59 -0.300371 7 C pz 14 0.293732 2 C pz + 5 0.289681 1 C pz 23 -0.265976 3 C pz + 102 0.251413 12 C px 106 0.225411 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.500961D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.505791 12 C px 106 0.424816 12 C px + 79 -0.358227 9 O px 75 -0.354106 9 O px + 129 0.321918 19 H s 133 -0.303903 21 H s + 15 0.218396 2 C s 61 -0.207316 7 C px + 27 0.204801 3 C pz 111 -0.205189 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.925278D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454147 4 C pz 95 -0.448040 11 C pz + 99 -0.431140 11 C pz 27 -0.330933 3 C pz + 54 0.315743 6 C pz 18 -0.309729 2 C pz + 32 0.291665 4 C pz 72 0.276408 8 O pz + 50 0.259335 6 C pz 68 0.254235 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.968847D-02 + MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327426 14 H s 87 -0.827223 10 O s + 96 0.510175 11 C s 88 0.440573 10 O px + 52 0.437677 6 C px 60 -0.383168 7 C s + 42 -0.348935 5 C s 129 0.340645 19 H s + 51 -0.274928 6 C s 84 0.274434 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.454360D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962238 18 H s 123 0.829941 16 H s + 33 -0.796397 4 C s 125 0.733420 17 H s + 24 -0.661087 3 C s 42 0.540952 5 C s + 121 0.496668 15 H s 15 -0.488891 2 C s + 114 0.455366 13 O s 6 -0.442787 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.103663D-01 + MO Center= 6.4D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.132108 5 C s 133 -1.159286 21 H s + 131 -0.961084 20 H s 129 -0.831222 19 H s + 105 -0.647555 12 C s 114 0.445076 13 O s + 123 -0.418711 16 H s 125 -0.375011 17 H s + 119 0.346391 14 H s 62 -0.303297 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.283405D-01 + MO Center= 7.8D-01, 1.2D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.058583 17 H s 133 -0.759225 21 H s + 24 -0.739719 3 C s 129 -0.727161 19 H s + 45 -0.704347 5 C pz 131 0.591901 20 H s + 114 -0.581046 13 O s 26 0.507769 3 C py + 127 0.477000 18 H s 42 0.437710 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405877D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.251073 16 H s 24 0.988391 3 C s + 121 -0.957468 15 H s 15 -0.903344 2 C s + 125 -0.820834 17 H s 33 -0.660001 4 C s + 127 0.634004 18 H s 6 0.608854 1 C s + 7 -0.584987 1 C px 129 -0.577605 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.499290D-01 + MO Center= 4.5D-01, -9.8D-01, -4.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.736478 12 C s 54 0.529531 6 C pz + 127 -0.506308 18 H s 9 -0.486544 1 C pz + 33 0.487753 4 C s 131 -0.442750 20 H s + 27 0.434833 3 C pz 44 0.402636 5 C py + 36 -0.400553 4 C pz 18 0.377845 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.596874D-01 + MO Center= 6.0D-01, 1.6D+00, 9.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.427783 20 H s 133 -0.742469 21 H s + 6 -0.728137 1 C s 44 -0.707743 5 C py + 127 -0.688729 18 H s 121 0.674976 15 H s + 45 -0.646966 5 C pz 96 0.607597 11 C s + 15 -0.529070 2 C s 105 -0.520535 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.666206D-01 + MO Center= 1.7D+00, 2.2D-03, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.396164 18 H s 123 -1.048186 16 H s + 129 1.014508 19 H s 16 0.931328 2 C px + 34 -0.911364 4 C px 33 -0.885592 4 C s + 43 0.821448 5 C px 6 0.795754 1 C s + 133 -0.729616 21 H s 125 -0.702366 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727348D-01 + MO Center= 9.3D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.178492 19 H s 133 -1.073447 21 H s + 43 0.964188 5 C px 123 0.942536 16 H s + 127 -0.711174 18 H s 16 -0.670399 2 C px + 105 0.565288 12 C s 125 0.566323 17 H s + 34 0.539406 4 C px 62 0.531524 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834470D-01 + MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.475545 15 H s 125 -1.150428 17 H s + 15 -1.056004 2 C s 60 0.998454 7 C s + 105 0.951240 12 C s 24 0.916969 3 C s + 8 0.809159 1 C py 26 -0.791215 3 C py + 7 0.708479 1 C px 35 0.674113 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.148281D-01 + MO Center= -1.1D+00, -1.3D-01, 1.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071630 11 C s 6 1.206026 1 C s + 105 0.981898 12 C s 52 0.861466 6 C px + 33 -0.798789 4 C s 121 -0.766718 15 H s + 51 -0.631700 6 C s 89 0.614739 10 O py + 87 -0.561104 10 O s 25 0.502350 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285399D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.040198 12 C s 42 -1.304864 5 C s + 44 1.026074 5 C py 96 -0.864555 11 C s + 24 -0.844536 3 C s 45 -0.754581 5 C pz + 107 0.711578 12 C py 60 -0.606757 7 C s + 15 0.591404 2 C s 116 -0.519150 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.406227D-01 + MO Center= 1.4D-01, -7.4D-01, -8.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165821 7 C s 33 -1.067509 4 C s + 51 -1.000171 6 C s 16 0.986622 2 C px + 26 0.955063 3 C py 125 0.833191 17 H s + 62 -0.706920 7 C py 17 -0.696616 2 C py + 98 -0.677685 11 C py 69 -0.598689 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689183D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.554892 12 C py 42 1.428336 5 C s + 44 -1.002491 5 C py 6 -0.726131 1 C s + 53 -0.725112 6 C py 78 -0.709716 9 O s + 24 -0.665062 3 C s 8 -0.646029 1 C py + 45 0.622632 5 C pz 123 -0.608725 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.804563D-01 + MO Center= 8.0D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.984914 4 C s 6 -1.481687 1 C s + 25 -1.406365 3 C px 96 1.109825 11 C s + 17 1.008256 2 C py 34 -0.981715 4 C px + 69 -0.888640 8 O s 97 -0.865044 11 C px + 51 0.807262 6 C s 7 -0.634796 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122867D-01 + MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.414889 3 C s 108 1.410475 12 C pz + 7 -1.353447 1 C px 78 -1.237416 9 O s + 35 1.071176 4 C py 53 1.062172 6 C py + 26 1.054676 3 C py 8 1.012923 1 C py + 15 -0.924634 2 C s 34 0.919784 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.172254D-01 + MO Center= 5.7D-01, -1.0D+00, 6.1D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.422419 2 C s 35 -1.442718 4 C py + 6 1.258068 1 C s 97 -1.230791 11 C px + 8 1.080061 1 C py 16 -1.028462 2 C px + 51 -1.007839 6 C s 61 -0.993857 7 C px + 52 -0.976750 6 C px 53 0.965706 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.370129D-01 + MO Center= 3.9D-01, 4.5D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.123786 7 C s 108 1.985470 12 C pz + 53 -1.495884 6 C py 8 -1.458236 1 C py + 51 1.366949 6 C s 78 -1.358288 9 O s + 6 -1.043474 1 C s 24 -1.011845 3 C s + 116 0.904112 13 O py 17 -0.794581 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.586924D-01 + MO Center= -3.2D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.937693 6 C s 97 -1.917437 11 C px + 33 -1.686043 4 C s 52 -1.497643 6 C px + 17 -1.471988 2 C py 96 -1.439581 11 C s + 61 1.133660 7 C px 60 0.763697 7 C s + 53 0.744263 6 C py 98 0.713246 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.923826D-01 + MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.273778 1 C s 60 -2.191759 7 C s + 51 2.038077 6 C s 25 1.994714 3 C px + 98 -1.372281 11 C py 69 -1.314543 8 O s + 35 1.263018 4 C py 52 1.214719 6 C px + 61 1.197128 7 C px 53 1.117612 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.917313D-01 + MO Center= 2.2D-01, -1.1D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.406089 1 C s 53 2.270280 6 C py + 15 -2.248205 2 C s 24 -1.950801 3 C s + 33 1.938618 4 C s 8 1.702294 1 C py + 16 1.651879 2 C px 34 -1.620999 4 C px + 62 -1.589353 7 C py 26 -1.460682 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.996037D-01 + MO Center= 3.1D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.301607 6 C py 6 2.097376 1 C s + 15 -1.936150 2 C s 61 1.832685 7 C px + 8 1.774397 1 C py 24 -1.719516 3 C s + 34 -1.690473 4 C px 33 1.590784 4 C s + 16 1.576903 2 C px 26 -1.367819 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125243D-01 + MO Center= 2.5D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.462096 6 C px 6 1.394625 1 C s + 33 1.323813 4 C s 15 -1.249850 2 C s + 24 -1.192143 3 C s 60 1.197482 7 C s + 7 1.173718 1 C px 35 1.113296 4 C py + 62 -1.028592 7 C py 26 -0.902806 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 4 0 2012 2012 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03067165 y = -0.02139302 z = 0.07827333 + + moments of inertia (a.u.) + ------------------ + 2476.581201890076 49.611290383620 50.157551630234 + 49.611290383620 1600.157023021603 -44.237800871052 + 50.157551630234 -44.237800871052 3686.183286551653 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.663552 -0.179319 -0.179319 1.022190 + 1 0 1 0 0.248058 -0.219343 -0.219343 0.686743 + 1 0 0 1 -0.750925 -3.196857 -3.196857 5.642789 + + 2 2 0 0 -51.903520 -403.936810 -403.936810 755.970100 + 2 1 1 0 -6.620795 15.825463 15.825463 -38.271720 + 2 1 0 1 -0.155997 14.718356 14.718356 -29.592710 + 2 0 2 0 -44.853344 -661.337933 -661.337933 1277.822521 + 2 0 1 1 -2.983026 -6.440670 -6.440670 9.898313 + 2 0 0 2 -60.316949 -81.563716 -81.563716 102.810482 + + + Parallel integral file used 504 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.637936 -4.389503 0.343685 -0.001140 0.001119 -0.000259 + 2 C 3.728818 -1.619372 -0.657490 0.000067 0.000420 0.000570 + 3 C 1.694925 -5.607346 0.291604 -0.000347 -0.000525 0.000150 + 4 C 3.890387 -4.214365 -0.212080 0.000536 0.000690 -0.000268 + 5 C 0.880597 6.577897 -0.560922 0.000181 -0.000108 -0.000239 + 6 C -0.845480 -1.773787 -0.102852 0.001168 -0.001154 -0.000699 + 7 C 1.384546 -0.412505 -0.609686 -0.000528 -0.000904 0.000915 + 8 O -5.345901 -1.993495 0.478220 -0.000244 -0.000844 0.000052 + 9 O 0.979196 3.508482 2.895468 -0.000050 -0.000078 0.000369 + 10 O -3.627509 1.841638 -0.429704 -0.000225 0.000655 -0.000020 + 11 C -3.432984 -0.719489 0.020611 -0.000238 0.000842 0.000717 + 12 C 1.055441 4.021113 0.639031 0.000435 -0.000293 0.000691 + 13 O 1.375727 2.177492 -1.247841 -0.000802 0.000894 -0.001505 + 14 H -5.407369 2.336334 -0.271326 0.000708 -0.000268 -0.000102 + 15 H -2.357194 -5.429105 0.733332 0.000445 -0.000225 -0.000051 + 16 H 5.396854 -0.504050 -1.062281 0.000164 -0.000215 0.000023 + 17 H 1.804671 -7.622972 0.640719 -0.000029 0.000089 -0.000008 + 18 H 5.717815 -5.141938 -0.254266 -0.000080 0.000012 -0.000003 + 19 H -0.713193 6.611009 -1.877801 -0.000045 0.000156 -0.000221 + 20 H 0.623188 8.006259 0.899853 -0.000163 -0.000372 -0.000043 + 21 H 2.595429 6.982414 -1.645997 0.000187 0.000112 -0.000069 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.86 | + ---------------------------------------- + | WALL | 0.07 | 15.86 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -648.49554820 -5.2D-05 0.00079 0.00023 0.01468 0.04194 839.6 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39286 0.00010 + 2 Stretch 1 6 1.40849 -0.00079 + 3 Stretch 1 15 1.08300 -0.00027 + 4 Stretch 2 4 1.39591 -0.00048 + 5 Stretch 2 7 1.39551 -0.00005 + 6 Stretch 2 16 1.08322 0.00001 + 7 Stretch 3 4 1.40149 0.00047 + 8 Stretch 3 17 1.08406 -0.00009 + 9 Stretch 4 18 1.08471 -0.00008 + 10 Stretch 5 12 1.49745 0.00004 + 11 Stretch 5 19 1.09419 0.00018 + 12 Stretch 5 20 1.08969 -0.00027 + 13 Stretch 5 21 1.09498 0.00021 + 14 Stretch 6 7 1.40835 -0.00044 + 15 Stretch 6 11 1.47999 0.00017 + 16 Stretch 7 13 1.41157 0.00055 + 17 Stretch 8 11 1.24010 0.00067 + 18 Stretch 9 12 1.22515 0.00038 + 19 Stretch 10 11 1.37993 0.00036 + 20 Stretch 10 14 0.98115 -0.00076 + 21 Stretch 12 13 1.40624 -0.00013 + 22 Bend 1 3 4 119.67797 -0.00015 + 23 Bend 1 3 17 119.95703 0.00006 + 24 Bend 1 6 7 117.98733 0.00036 + 25 Bend 1 6 11 115.79780 -0.00005 + 26 Bend 2 4 3 119.91740 -0.00016 + 27 Bend 2 4 18 119.75481 0.00009 + 28 Bend 2 7 6 120.94652 0.00025 + 29 Bend 2 7 13 116.29259 -0.00022 + 30 Bend 3 1 6 121.36496 -0.00014 + 31 Bend 3 1 15 120.88330 -0.00016 + 32 Bend 3 4 18 120.32768 0.00007 + 33 Bend 4 2 7 120.10515 -0.00017 + 34 Bend 4 2 16 121.29737 -0.00006 + 35 Bend 4 3 17 120.36500 0.00009 + 36 Bend 5 12 9 127.68430 0.00018 + 37 Bend 5 12 13 109.46288 -0.00037 + 38 Bend 6 1 15 117.75169 0.00030 + 39 Bend 6 7 13 122.64465 -0.00004 + 40 Bend 6 11 8 123.97880 -0.00025 + 41 Bend 6 11 10 115.57111 -0.00020 + 42 Bend 7 2 16 118.59500 0.00023 + 43 Bend 7 6 11 126.21449 -0.00031 + 44 Bend 7 13 12 120.27483 -0.00047 + 45 Bend 8 11 10 120.44887 0.00045 + 46 Bend 9 12 13 122.84567 0.00020 + 47 Bend 11 10 14 108.59681 -0.00006 + 48 Bend 12 5 19 109.39990 0.00017 + 49 Bend 12 5 20 109.48994 -0.00022 + 50 Bend 12 5 21 110.35238 0.00006 + 51 Bend 19 5 20 110.14102 -0.00001 + 52 Bend 19 5 21 107.55885 -0.00006 + 53 Bend 20 5 21 109.87605 0.00007 + 54 Torsion 1 3 4 2 0.01370 -0.00003 + 55 Torsion 1 3 4 18 179.89417 -0.00001 + 56 Torsion 1 6 7 2 -0.25027 -0.00012 + 57 Torsion 1 6 7 13 175.68337 -0.00016 + 58 Torsion 1 6 11 8 -0.11416 -0.00011 + 59 Torsion 1 6 11 10 -179.71331 -0.00005 + 60 Torsion 2 4 3 17 -179.95805 -0.00000 + 61 Torsion 2 7 6 11 179.51296 -0.00020 + 62 Torsion 2 7 13 12 -106.05993 0.00009 + 63 Torsion 3 1 6 7 0.06260 0.00006 + 64 Torsion 3 1 6 11 -179.72522 0.00014 + 65 Torsion 3 4 2 7 -0.19953 -0.00002 + 66 Torsion 3 4 2 16 -179.61818 0.00005 + 67 Torsion 4 2 7 6 0.32173 0.00010 + 68 Torsion 4 2 7 13 -175.85953 0.00013 + 69 Torsion 4 3 1 6 0.05380 0.00001 + 70 Torsion 4 3 1 15 -179.85997 0.00005 + 71 Torsion 5 12 13 7 -174.83312 -0.00017 + 72 Torsion 6 1 3 17 -179.97433 -0.00002 + 73 Torsion 6 7 2 16 179.75597 0.00003 + 74 Torsion 6 7 13 12 77.82974 0.00012 + 75 Torsion 6 11 10 14 -179.02087 -0.00005 + 76 Torsion 7 2 4 18 179.91931 -0.00004 + 77 Torsion 7 6 1 15 179.97898 0.00002 + 78 Torsion 7 6 11 8 -179.88193 -0.00002 + 79 Torsion 7 6 11 10 0.51892 0.00003 + 80 Torsion 7 13 12 9 6.07182 -0.00019 + 81 Torsion 8 11 10 14 1.36471 0.00000 + 82 Torsion 9 12 5 19 -122.02363 -0.00001 + 83 Torsion 9 12 5 20 -1.23432 -0.00006 + 84 Torsion 9 12 5 21 119.82688 -0.00008 + 85 Torsion 11 6 1 15 0.19116 0.00010 + 86 Torsion 11 6 7 13 -4.55341 -0.00025 + 87 Torsion 13 7 2 16 3.57471 0.00006 + 88 Torsion 13 12 5 19 58.93705 -0.00004 + 89 Torsion 13 12 5 20 179.72637 -0.00008 + 90 Torsion 13 12 5 21 -59.21244 -0.00010 + 91 Torsion 15 1 3 17 0.11190 0.00003 + 92 Torsion 16 2 4 18 0.50066 0.00003 + 93 Torsion 17 3 4 18 -0.07758 0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 772.1 + Time prior to 1st pass: 772.1 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955100637 -1.43D+03 1.82D-04 2.35D-04 790.7 + d= 0,ls=0.0,diis 2 -648.4955723432 -6.23D-05 3.14D-05 4.10D-06 796.5 + d= 0,ls=0.0,diis 3 -648.4955724664 -1.23D-07 1.59D-05 7.29D-06 802.2 + d= 0,ls=0.0,diis 4 -648.4955731899 -7.23D-07 5.41D-06 6.85D-07 808.0 + + + Total DFT energy = -648.495573189893 + One electron energy = -2426.743412848889 + Coulomb energy = 1086.667783694095 + Exchange-Corr. energy = -86.121561690305 + Nuclear repulsion energy = 777.701617655207 + + Numeric. integr. density = 93.999968912265 + + Total iterative time = 35.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019843D+01 + MO Center= 4.6D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123131D+00 + MO Center= -1.6D+00, 4.3D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329243 10 O s 83 0.307072 10 O s + 92 0.215506 11 C s 65 0.204937 8 O s + 69 0.188306 8 O s 114 0.180156 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113588D+00 + MO Center= 6.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.329123 13 O s 110 0.292813 13 O s + 74 0.220688 9 O s 78 0.214924 9 O s + 101 0.209990 12 C s 87 -0.160351 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039442D+00 + MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353295 13 O s 74 0.349467 9 O s + 78 0.345560 9 O s 110 -0.280279 13 O s + 104 0.218278 12 C pz 73 -0.158200 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030312D+00 + MO Center= -2.3D+00, -2.2D-01, 4.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376731 8 O s 65 0.350770 8 O s + 87 -0.351287 10 O s 83 -0.296746 10 O s + 94 -0.185787 11 C py 64 -0.160704 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822846D-01 + MO Center= 6.6D-01, -1.4D+00, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201929 6 C s 2 0.179790 1 C s + 56 0.172574 7 C s 11 0.169207 2 C s + 20 0.166794 3 C s 29 0.167441 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920295D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228420 4 C s 47 -0.225365 6 C s + 20 0.164834 3 C s 33 0.163547 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.857873D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195251 1 C s 11 -0.189537 2 C s + 38 0.184237 5 C s 42 0.165136 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.511983D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262167 5 C s 42 0.240622 5 C s + 20 -0.184905 3 C s 11 0.154591 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.834201D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209687 11 C s 29 0.192522 4 C s + 96 0.172812 11 C s 84 0.169401 10 O px + 85 -0.166056 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472711D-01 + MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258761 13 O py 20 -0.173797 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134494D-01 + MO Center= 9.0D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217594 7 C px 85 -0.186177 10 O py + 48 -0.166596 6 C px 11 0.151535 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913970D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197447 13 O py 58 0.186021 7 C py + 85 0.185206 10 O py 94 -0.173041 11 C py + 48 -0.155708 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.325100D-01 + MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197678 11 C py 22 -0.193654 3 C py + 13 0.185288 2 C py 85 0.186141 10 O py + 124 0.160838 17 H s 6 -0.151932 1 C s + 48 -0.151489 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.097447D-01 + MO Center= 2.6D-01, -7.6D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212481 8 O s 30 0.195203 4 C px + 57 -0.192635 7 C px 111 -0.167325 13 O px + 4 -0.165254 1 C py 12 0.159346 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983658D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289362 12 C py 41 0.218664 5 C pz + 76 0.209740 9 O py 40 -0.197432 5 C py + 105 0.171667 12 C s 78 -0.166742 9 O s + 101 0.166937 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.862034D-01 + MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204542 4 C px 51 0.161977 6 C s + 126 0.160295 18 H s 85 -0.158612 10 O py + 97 -0.156865 11 C px 31 -0.152128 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734556D-01 + MO Center= 2.7D-01, 5.2D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.264065 9 O s 77 0.229272 9 O pz + 113 -0.211075 13 O pz 51 0.164407 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708029D-01 + MO Center= -8.7D-01, -4.6D-01, 9.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248296 8 O s 84 0.221470 10 O px + 66 -0.200139 8 O px 87 0.189105 10 O s + 67 -0.184027 8 O py 31 -0.159713 4 C py + 65 0.152313 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599210D-01 + MO Center= -1.3D-01, 1.1D+00, 3.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.233773 5 C px 102 0.207073 12 C px + 75 0.163106 9 O px 69 0.162155 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.537909D-01 + MO Center= -1.2D+00, 2.3D-03, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.290945 11 C pz 86 0.270522 10 O pz + 68 0.252590 8 O pz 90 0.171786 10 O pz + 99 0.162296 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.505125D-01 + MO Center= 5.7D-01, -8.6D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233106 1 C py 12 0.222275 2 C px + 13 0.192851 2 C py 122 0.190927 16 H s + 3 0.169460 1 C px 49 -0.170262 6 C py + 120 -0.167913 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179643D-01 + MO Center= 4.5D-01, 2.7D+00, 6.7D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.330283 5 C pz 130 0.259683 20 H s + 131 0.211406 20 H s 40 0.209411 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.091049D-01 + MO Center= 4.6D-01, 8.0D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275946 9 O pz 104 -0.199664 12 C pz + 113 0.188781 13 O pz 22 0.184073 3 C py + 81 0.154085 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036316D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280527 10 O px 66 0.274970 8 O px + 53 -0.180995 6 C py 87 0.177614 10 O s + 85 0.176498 10 O py 97 0.169645 11 C px + 70 0.166313 8 O px 93 -0.159462 11 C px + 51 -0.152066 6 C s 88 0.152276 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934142D-01 + MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.245214 13 O px 39 0.233854 5 C px + 21 0.223776 3 C px 30 -0.205145 4 C px + 3 -0.193186 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826009D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.214004 4 C py 4 0.194329 1 C py + 22 -0.186767 3 C py 23 0.170295 3 C pz + 14 0.167453 2 C pz 13 -0.161517 2 C py + 124 0.157260 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690910D-01 + MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296142 9 O px 102 0.198899 12 C px + 79 0.187647 9 O px 57 -0.182430 7 C px + 30 -0.168511 4 C px 3 -0.163872 1 C px + 21 0.163362 3 C px 39 -0.156496 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641571D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277284 13 O pz 117 0.190897 13 O pz + 5 -0.183326 1 C pz 32 -0.183709 4 C pz + 112 -0.169790 13 O py 49 -0.154169 6 C py + 77 0.153949 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.249716D-01 + MO Center= -1.8D+00, 1.1D-01, -3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444223 10 O pz 68 -0.380108 8 O pz + 90 0.348543 10 O pz 72 -0.268381 8 O pz + 111 0.172808 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.119681D-01 + MO Center= 4.2D-01, 8.8D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.458229 13 O px 75 -0.348224 9 O px + 115 0.339723 13 O px 79 -0.248413 9 O px + 86 -0.180434 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883870D-01 + MO Center= -1.9D+00, -2.5D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.443883 8 O py 71 0.293208 8 O py + 66 -0.284920 8 O px 76 -0.255173 9 O py + 51 0.251209 6 C s 85 0.211279 10 O py + 98 0.204668 11 C py 89 0.202719 10 O py + 52 -0.177541 6 C px 70 -0.176280 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845602D-01 + MO Center= -6.4D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494104 9 O py 80 0.320338 9 O py + 67 0.225024 8 O py 42 -0.205310 5 C s + 114 0.192372 13 O s 107 0.157259 12 C py + 71 0.151659 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.737577D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318576 6 C pz 32 0.291438 4 C pz + 14 0.244208 2 C pz 5 -0.234831 1 C pz + 54 -0.234370 6 C pz 68 0.220596 8 O pz + 36 0.207093 4 C pz 18 0.170517 2 C pz + 72 0.161883 8 O pz 9 -0.152766 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.614259D-01 + MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293540 3 C pz 59 -0.288440 7 C pz + 113 0.244469 13 O pz 14 -0.219379 2 C pz + 27 0.212399 3 C pz 117 0.200281 13 O pz + 5 0.195391 1 C pz 63 -0.174523 7 C pz + 18 -0.166512 2 C pz 76 0.158531 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.430786D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333168 11 C pz 36 0.320651 4 C pz + 54 0.283824 6 C pz 32 0.277187 4 C pz + 68 -0.276941 8 O pz 72 -0.266768 8 O pz + 9 -0.250709 1 C pz 99 0.247650 11 C pz + 59 -0.230498 7 C pz 63 -0.226639 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.900699D-02 + MO Center= 8.0D-01, -8.2D-01, 4.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387592 2 C pz 9 0.381409 1 C pz + 27 -0.353623 3 C pz 63 -0.320319 7 C pz + 59 -0.299917 7 C pz 14 0.293451 2 C pz + 5 0.289103 1 C pz 23 -0.265173 3 C pz + 102 0.253811 12 C px 106 0.226959 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.278618D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.504367 12 C px 106 0.423276 12 C px + 79 -0.357140 9 O px 75 -0.352971 9 O px + 129 0.321132 19 H s 133 -0.303516 21 H s + 15 0.218378 2 C s 27 0.206448 3 C pz + 61 -0.206022 7 C px 63 0.204705 7 C pz + + Vector 51 Occ=0.000000D+00 E= 3.925408D-02 + MO Center= -2.6D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453683 4 C pz 95 -0.448429 11 C pz + 99 -0.431522 11 C pz 27 -0.331029 3 C pz + 54 0.315508 6 C pz 18 -0.309464 2 C pz + 32 0.291399 4 C pz 72 0.276684 8 O pz + 50 0.259292 6 C pz 68 0.254439 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.931818D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327456 14 H s 87 -0.826491 10 O s + 96 0.507856 11 C s 88 0.440557 10 O px + 52 0.437749 6 C px 60 -0.380671 7 C s + 42 -0.350526 5 C s 129 0.343554 19 H s + 51 -0.275833 6 C s 84 0.274732 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.457845D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.963680 18 H s 123 0.828933 16 H s + 33 -0.798766 4 C s 125 0.735216 17 H s + 24 -0.662454 3 C s 42 0.543893 5 C s + 121 0.497679 15 H s 15 -0.487177 2 C s + 114 0.456478 13 O s 6 -0.441017 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.105229D-01 + MO Center= 6.3D-01, 2.8D+00, -3.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.128236 5 C s 133 -1.151165 21 H s + 131 -0.968554 20 H s 129 -0.825426 19 H s + 105 -0.647008 12 C s 114 0.448303 13 O s + 123 -0.413419 16 H s 125 -0.385530 17 H s + 119 0.346692 14 H s 127 -0.306536 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283064D-01 + MO Center= 7.7D-01, 1.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.050956 17 H s 133 -0.771482 21 H s + 24 -0.734962 3 C s 129 -0.736192 19 H s + 45 -0.706182 5 C pz 114 -0.579304 13 O s + 131 0.580787 20 H s 26 0.504137 3 C py + 127 0.471192 18 H s 42 0.457459 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.406769D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.253992 16 H s 24 0.991557 3 C s + 121 -0.955498 15 H s 15 -0.908362 2 C s + 125 -0.826937 17 H s 33 -0.659620 4 C s + 127 0.634281 18 H s 6 0.606116 1 C s + 7 -0.584568 1 C px 129 -0.567132 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.500352D-01 + MO Center= 4.5D-01, -9.4D-01, -4.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737446 12 C s 54 0.527948 6 C pz + 127 -0.500686 18 H s 9 -0.484791 1 C pz + 33 0.485983 4 C s 131 -0.474993 20 H s + 27 0.433178 3 C pz 44 0.413378 5 C py + 36 -0.399651 4 C pz 18 0.377079 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595818D-01 + MO Center= 6.1D-01, 1.5D+00, 8.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.410761 20 H s 6 -0.742249 1 C s + 133 -0.741169 21 H s 127 -0.709399 18 H s + 44 -0.693175 5 C py 121 0.684295 15 H s + 45 -0.641947 5 C pz 96 0.614211 11 C s + 15 -0.533155 2 C s 105 -0.503034 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.668145D-01 + MO Center= 1.7D+00, -6.0D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.403698 18 H s 123 -1.069554 16 H s + 129 0.991601 19 H s 16 0.944630 2 C px + 34 -0.919533 4 C px 33 -0.883088 4 C s + 43 0.807918 5 C px 6 0.793773 1 C s + 125 -0.718003 17 H s 133 -0.717077 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.727967D-01 + MO Center= 8.7D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.201538 19 H s 133 -1.084535 21 H s + 43 0.977798 5 C px 123 0.917768 16 H s + 127 -0.681456 18 H s 16 -0.655154 2 C px + 105 0.560209 12 C s 125 0.556001 17 H s + 44 0.528858 5 C py 62 0.525012 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834536D-01 + MO Center= -4.5D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.470353 15 H s 125 -1.145216 17 H s + 15 -1.057034 2 C s 60 1.001563 7 C s + 105 0.954600 12 C s 24 0.915746 3 C s + 8 0.803881 1 C py 26 -0.787318 3 C py + 7 0.707350 1 C px 35 0.673840 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.150331D-01 + MO Center= -1.1D+00, -1.3D-01, -1.1D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.072877 11 C s 6 1.209366 1 C s + 105 0.987052 12 C s 52 0.860893 6 C px + 33 -0.804875 4 C s 121 -0.763432 15 H s + 51 -0.640191 6 C s 89 0.613040 10 O py + 87 -0.561121 10 O s 25 0.506707 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.287414D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041776 12 C s 42 -1.316462 5 C s + 44 1.033151 5 C py 96 -0.865369 11 C s + 24 -0.847320 3 C s 45 -0.754428 5 C pz + 107 0.719419 12 C py 60 -0.592523 7 C s + 15 0.588268 2 C s 116 -0.519642 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403216D-01 + MO Center= 1.3D-01, -7.5D-01, -8.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168493 7 C s 33 -1.054268 4 C s + 51 -0.999303 6 C s 16 0.985670 2 C px + 26 0.954835 3 C py 125 0.836097 17 H s + 62 -0.708736 7 C py 17 -0.687910 2 C py + 98 -0.680124 11 C py 69 -0.604911 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690728D-01 + MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.548201 12 C py 42 1.427242 5 C s + 44 -0.999429 5 C py 6 -0.743165 1 C s + 53 -0.736956 6 C py 78 -0.709814 9 O s + 24 -0.686555 3 C s 8 -0.654651 1 C py + 45 0.620089 5 C pz 123 -0.609030 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805267D-01 + MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982255 4 C s 6 -1.472463 1 C s + 25 -1.401317 3 C px 96 1.115652 11 C s + 17 1.009077 2 C py 34 -0.975890 4 C px + 69 -0.881178 8 O s 97 -0.855641 11 C px + 51 0.802913 6 C s 7 -0.636106 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123716D-01 + MO Center= 6.9D-01, -5.5D-01, 2.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.392710 3 C s 108 1.433917 12 C pz + 7 -1.337532 1 C px 78 -1.258737 9 O s + 53 1.070960 6 C py 26 1.046668 3 C py + 35 1.036215 4 C py 8 1.029500 1 C py + 34 0.918692 4 C px 15 -0.876458 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.169937D-01 + MO Center= 6.0D-01, -1.1D+00, -1.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.439231 2 C s 35 -1.461337 4 C py + 6 1.245680 1 C s 97 -1.222317 11 C px + 8 1.048409 1 C py 16 -1.028666 2 C px + 61 -0.999112 7 C px 51 -0.987780 6 C s + 52 -0.973348 6 C px 53 0.932481 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.371788D-01 + MO Center= 3.9D-01, 4.3D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.140118 7 C s 108 1.972921 12 C pz + 53 -1.501962 6 C py 8 -1.467769 1 C py + 51 1.386403 6 C s 78 -1.348072 9 O s + 6 -1.055567 1 C s 24 -1.009667 3 C s + 116 0.905451 13 O py 17 -0.812328 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.587316D-01 + MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930967 6 C s 97 -1.932560 11 C px + 33 -1.682586 4 C s 52 -1.496123 6 C px + 17 -1.469828 2 C py 96 -1.429466 11 C s + 61 1.131967 7 C px 53 0.759696 6 C py + 60 0.751387 7 C s 98 0.702667 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.925981D-01 + MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269556 1 C s 60 -2.185971 7 C s + 51 2.035327 6 C s 25 1.994522 3 C px + 98 -1.370061 11 C py 69 -1.311765 8 O s + 35 1.265354 4 C py 52 1.222604 6 C px + 61 1.199550 7 C px 53 1.105956 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.916378D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.414111 1 C s 53 2.276856 6 C py + 15 -2.261603 2 C s 24 -1.966173 3 C s + 33 1.953217 4 C s 8 1.702714 1 C py + 16 1.660577 2 C px 34 -1.631194 4 C px + 62 -1.606685 7 C py 26 -1.468942 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.995467D-01 + MO Center= 3.2D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.271316 6 C py 6 2.090130 1 C s + 15 -1.936524 2 C s 61 1.791309 7 C px + 8 1.750112 1 C py 24 -1.723547 3 C s + 34 -1.682402 4 C px 33 1.598239 4 C s + 16 1.564819 2 C px 26 -1.365348 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125521D-01 + MO Center= 2.4D-01, 1.7D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.489814 6 C px 6 1.387683 1 C s + 33 1.329474 4 C s 15 -1.243534 2 C s + 60 1.217769 7 C s 24 -1.195990 3 C s + 7 1.185896 1 C px 35 1.126132 4 C py + 62 -1.040838 7 C py 26 -0.904169 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 3 0 1509 1509 + data(b): 2.64e+08 1.57e+06 0.00e+00 7.91e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02721579 y = -0.02002854 z = 0.07856716 + + moments of inertia (a.u.) + ------------------ + 2477.606592591438 53.125750151557 49.701033565230 + 53.125750151557 1599.332862288266 -45.326955732810 + 49.701033565230 -45.326955732810 3686.346465849606 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.658161 -0.326279 -0.326279 1.310718 + 1 0 1 0 0.245917 -0.278172 -0.278172 0.802262 + 1 0 0 1 -0.750329 -3.208657 -3.208657 5.666985 + + 2 2 0 0 -51.924033 -403.696065 -403.696065 755.468097 + 2 1 1 0 -6.648971 16.814484 16.814484 -40.277939 + 2 1 0 1 -0.169169 14.591582 14.591582 -29.352333 + 2 0 2 0 -44.843046 -661.596768 -661.596768 1278.350491 + 2 0 1 1 -2.992831 -6.734562 -6.734562 10.476293 + 2 0 0 2 -60.317373 -81.571189 -81.571189 102.825006 + + + Parallel integral file used 504 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-05 hess= 1.5D-05 energy= -648.495573 mode=downhill + new step= 1.34 predicted energy= -648.495575 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33609817 -2.32001794 0.18460428 + 2 C 6.0000 1.97762238 -0.86243034 -0.35010749 + 3 C 6.0000 0.89591473 -2.96914065 0.15492476 + 4 C 6.0000 2.05926056 -2.23660133 -0.11453962 + 5 C 6.0000 0.45628044 3.47967118 -0.29701703 + 6 C 6.0000 -0.44342215 -0.93501588 -0.05239709 + 7 C 6.0000 0.74003018 -0.21921613 -0.32104163 + 8 O 8.0000 -2.82677005 -1.04754716 0.24793816 + 9 O 8.0000 0.51934280 1.86055461 1.53449303 + 10 O 8.0000 -1.91355697 0.97867486 -0.22962110 + 11 C 6.0000 -1.81227776 -0.37624830 0.00929436 + 12 C 6.0000 0.55801556 2.12881020 0.34018993 + 13 O 8.0000 0.73991064 1.15146005 -0.65468401 + 14 H 1.0000 -2.85571624 1.24337586 -0.14562231 + 15 H 1.0000 -1.24830760 -2.86657377 0.39110701 + 16 H 1.0000 2.86122042 -0.27408591 -0.56455725 + 17 H 1.0000 0.95001699 -4.03609658 0.33903717 + 18 H 1.0000 3.02472143 -2.73057560 -0.13852537 + 19 H 1.0000 -0.38885226 3.48995474 -0.99103645 + 20 H 1.0000 0.31624885 4.23638768 0.47553232 + 21 H 1.0000 1.36202431 3.69888929 -0.87088742 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.7049468372 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4073202916 0.8414562332 5.6758281207 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 808.4 + Time prior to 1st pass: 808.4 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955717486 -1.43D+03 6.15D-05 2.67D-05 827.1 + d= 0,ls=0.0,diis 2 -648.4955787936 -7.05D-06 1.70D-05 1.08D-06 832.9 + d= 0,ls=0.0,diis 3 -648.4955784300 3.64D-07 1.10D-05 5.32D-06 838.7 + d= 0,ls=0.0,diis 4 -648.4955789545 -5.24D-07 1.30D-06 1.48D-08 844.4 + + + Total DFT energy = -648.495578954477 + One electron energy = -2426.749227542015 + Coulomb energy = 1086.670441097066 + Exchange-Corr. energy = -86.121739346705 + Nuclear repulsion energy = 777.704946837176 + + Numeric. integr. density = 93.999967952234 + + Total iterative time = 36.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019839D+01 + MO Center= 4.6D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123172D+00 + MO Center= -1.6D+00, 4.3D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329341 10 O s 83 0.307136 10 O s + 92 0.215722 11 C s 65 0.205258 8 O s + 69 0.188613 8 O s 114 0.179657 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113615D+00 + MO Center= 6.5D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.329284 13 O s 110 0.292947 13 O s + 74 0.220928 9 O s 78 0.215134 9 O s + 101 0.210144 12 C s 87 -0.159789 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039491D+00 + MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353452 13 O s 74 0.349360 9 O s + 78 0.345409 9 O s 110 -0.280407 13 O s + 104 0.218240 12 C pz 73 -0.158153 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030313D+00 + MO Center= -2.3D+00, -2.2D-01, 4.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376617 8 O s 65 0.350687 8 O s + 87 -0.351556 10 O s 83 -0.296948 10 O s + 94 -0.185771 11 C py 64 -0.160664 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822673D-01 + MO Center= 6.7D-01, -1.4D+00, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201843 6 C s 2 0.179770 1 C s + 56 0.172564 7 C s 11 0.169240 2 C s + 20 0.166834 3 C s 29 0.167476 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920282D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228279 4 C s 47 -0.225157 6 C s + 20 0.165069 3 C s 33 0.163442 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858056D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195251 1 C s 11 -0.189695 2 C s + 38 0.183988 5 C s 42 0.164913 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512120D-01 + MO Center= 6.3D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262198 5 C s 42 0.240627 5 C s + 20 -0.184860 3 C s 11 0.154655 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.834551D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209614 11 C s 29 0.192527 4 C s + 96 0.172763 11 C s 84 0.169248 10 O px + 85 -0.166060 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472923D-01 + MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258916 13 O py 20 -0.173719 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134877D-01 + MO Center= 9.2D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217808 7 C px 85 -0.186115 10 O py + 48 -0.166785 6 C px 11 0.151570 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914198D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.197270 13 O py 58 0.186073 7 C py + 85 0.185424 10 O py 94 -0.173203 11 C py + 48 -0.155838 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324989D-01 + MO Center= 1.3D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197725 11 C py 22 -0.193647 3 C py + 85 0.186277 10 O py 13 0.185333 2 C py + 124 0.160850 17 H s 6 -0.152173 1 C s + 48 -0.151429 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.097656D-01 + MO Center= 2.7D-01, -7.5D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212308 8 O s 30 0.195179 4 C px + 57 -0.192402 7 C px 111 -0.167445 13 O px + 4 -0.165073 1 C py 12 0.159295 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983648D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289462 12 C py 41 0.218574 5 C pz + 76 0.209670 9 O py 40 -0.197533 5 C py + 105 0.171675 12 C s 78 -0.166567 9 O s + 101 0.166911 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.862329D-01 + MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204751 4 C px 51 0.162471 6 C s + 126 0.160278 18 H s 85 -0.158636 10 O py + 97 -0.157042 11 C px 31 -0.152165 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734414D-01 + MO Center= 2.7D-01, 5.3D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.264183 9 O s 77 0.229440 9 O pz + 113 -0.211492 13 O pz 51 0.163843 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708171D-01 + MO Center= -8.7D-01, -4.6D-01, 9.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248371 8 O s 84 0.221543 10 O px + 66 -0.200387 8 O px 87 0.189099 10 O s + 67 -0.183989 8 O py 31 -0.159733 4 C py + 65 0.152372 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599566D-01 + MO Center= -1.3D-01, 1.1D+00, 3.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.233335 5 C px 102 0.206642 12 C px + 69 0.162266 8 O s 75 0.162774 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538201D-01 + MO Center= -1.2D+00, 1.2D-02, 2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.291155 11 C pz 86 0.270747 10 O pz + 68 0.252840 8 O pz 90 0.171939 10 O pz + 99 0.162370 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.504816D-01 + MO Center= 5.7D-01, -8.6D-01, -2.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233272 1 C py 12 0.223234 2 C px + 13 0.192821 2 C py 122 0.191380 16 H s + 3 0.170296 1 C px 49 -0.170093 6 C py + 120 -0.168300 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179205D-01 + MO Center= 4.5D-01, 2.7D+00, 5.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329841 5 C pz 130 0.259538 20 H s + 131 0.211351 20 H s 40 0.209302 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090966D-01 + MO Center= 4.5D-01, 1.4D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276188 9 O pz 104 -0.199709 12 C pz + 113 0.188935 13 O pz 22 0.183434 3 C py + 81 0.154223 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036319D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280509 10 O px 66 0.274853 8 O px + 53 -0.180800 6 C py 87 0.177592 10 O s + 85 0.176304 10 O py 97 0.169654 11 C px + 70 0.166235 8 O px 93 -0.159334 11 C px + 51 -0.151894 6 C s 88 0.152332 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934788D-01 + MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.245462 13 O px 39 0.233985 5 C px + 21 0.223719 3 C px 30 -0.205123 4 C px + 3 -0.193133 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826266D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.214176 4 C py 4 0.194450 1 C py + 22 -0.187131 3 C py 23 0.169965 3 C pz + 14 0.167126 2 C pz 13 -0.161933 2 C py + 124 0.157512 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691227D-01 + MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295980 9 O px 102 0.198787 12 C px + 79 0.187543 9 O px 57 -0.182571 7 C px + 30 -0.168748 4 C px 3 -0.163994 1 C px + 21 0.163476 3 C px 39 -0.156143 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641064D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277384 13 O pz 117 0.190954 13 O pz + 5 -0.183484 1 C pz 32 -0.183910 4 C pz + 112 -0.169767 13 O py 49 -0.154156 6 C py + 77 0.153961 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250017D-01 + MO Center= -1.8D+00, 1.1D-01, -4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444015 10 O pz 68 -0.379988 8 O pz + 90 0.348406 10 O pz 72 -0.268279 8 O pz + 111 0.173541 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.120388D-01 + MO Center= 4.2D-01, 8.7D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.457420 13 O px 75 -0.348049 9 O px + 115 0.339094 13 O px 79 -0.248207 9 O px + 86 -0.181001 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884113D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.444605 8 O py 71 0.293661 8 O py + 66 -0.284715 8 O px 76 -0.253984 9 O py + 51 0.251456 6 C s 85 0.211591 10 O py + 98 0.204975 11 C py 89 0.203002 10 O py + 52 -0.177657 6 C px 70 -0.176115 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845509D-01 + MO Center= -5.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494581 9 O py 80 0.320674 9 O py + 67 0.224251 8 O py 42 -0.205589 5 C s + 114 0.192549 13 O s 107 0.157519 12 C py + 71 0.151141 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.737431D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318613 6 C pz 32 0.291329 4 C pz + 14 0.244113 2 C pz 5 -0.234840 1 C pz + 54 -0.234429 6 C pz 68 0.220536 8 O pz + 36 0.207025 4 C pz 18 0.170483 2 C pz + 72 0.161854 8 O pz 9 -0.152794 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.613635D-01 + MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293308 3 C pz 59 -0.288163 7 C pz + 113 0.244958 13 O pz 14 -0.219452 2 C pz + 27 0.212274 3 C pz 117 0.200699 13 O pz + 5 0.195146 1 C pz 63 -0.174383 7 C pz + 18 -0.166602 2 C pz 76 0.158599 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.433690D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333052 11 C pz 36 0.320626 4 C pz + 54 0.283909 6 C pz 32 0.277215 4 C pz + 68 -0.276856 8 O pz 72 -0.266708 8 O pz + 9 -0.250894 1 C pz 99 0.247551 11 C pz + 59 -0.230404 7 C pz 63 -0.226458 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.900231D-02 + MO Center= 8.0D-01, -8.2D-01, 4.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387559 2 C pz 9 0.381225 1 C pz + 27 -0.353343 3 C pz 63 -0.320174 7 C pz + 59 -0.299815 7 C pz 14 0.293398 2 C pz + 5 0.288918 1 C pz 23 -0.264920 3 C pz + 102 0.254515 12 C px 106 0.227388 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.207025D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.503925 12 C px 106 0.422787 12 C px + 79 -0.356822 9 O px 75 -0.352631 9 O px + 129 0.320871 19 H s 133 -0.303398 21 H s + 15 0.218369 2 C s 27 0.206923 3 C pz + 61 -0.205604 7 C px 63 0.205386 7 C pz + + Vector 51 Occ=0.000000D+00 E= 3.926568D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453519 4 C pz 95 -0.448567 11 C pz + 99 -0.431691 11 C pz 27 -0.331128 3 C pz + 54 0.315365 6 C pz 18 -0.309350 2 C pz + 32 0.291298 4 C pz 72 0.276793 8 O pz + 50 0.259225 6 C pz 68 0.254518 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.919464D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327455 14 H s 87 -0.826206 10 O s + 96 0.507018 11 C s 88 0.440548 10 O px + 52 0.437744 6 C px 60 -0.379840 7 C s + 42 -0.351048 5 C s 129 0.344517 19 H s + 51 -0.276111 6 C s 84 0.274834 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.458541D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964137 18 H s 123 0.828649 16 H s + 33 -0.799543 4 C s 125 0.735611 17 H s + 24 -0.662761 3 C s 42 0.544877 5 C s + 121 0.497974 15 H s 15 -0.486621 2 C s + 114 0.456925 13 O s 6 -0.440417 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.105740D-01 + MO Center= 6.3D-01, 2.8D+00, -3.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.126809 5 C s 133 -1.148311 21 H s + 131 -0.971037 20 H s 129 -0.823369 19 H s + 105 -0.646922 12 C s 114 0.449502 13 O s + 123 -0.411759 16 H s 125 -0.389081 17 H s + 119 0.346766 14 H s 127 -0.308871 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282931D-01 + MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048234 17 H s 133 -0.775710 21 H s + 129 -0.739284 19 H s 24 -0.733272 3 C s + 45 -0.706743 5 C pz 114 -0.578680 13 O s + 131 0.576788 20 H s 26 0.502806 3 C py + 127 0.469439 18 H s 42 0.464382 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.407031D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.255046 16 H s 24 0.992650 3 C s + 121 -0.955051 15 H s 15 -0.910002 2 C s + 125 -0.828947 17 H s 33 -0.659390 4 C s + 127 0.634154 18 H s 6 0.605272 1 C s + 7 -0.584540 1 C px 129 -0.563599 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.500684D-01 + MO Center= 4.5D-01, -9.2D-01, -4.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737781 12 C s 54 0.527401 6 C pz + 127 -0.498686 18 H s 9 -0.484150 1 C pz + 33 0.485302 4 C s 131 -0.485845 20 H s + 27 0.432591 3 C pz 44 0.416992 5 C py + 36 -0.399297 4 C pz 18 0.376769 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595472D-01 + MO Center= 6.1D-01, 1.5D+00, 8.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.404842 20 H s 6 -0.747166 1 C s + 133 -0.740608 21 H s 127 -0.716618 18 H s + 44 -0.688189 5 C py 121 0.687420 15 H s + 45 -0.640171 5 C pz 96 0.616228 11 C s + 15 -0.534638 2 C s 105 -0.497027 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.668758D-01 + MO Center= 1.7D+00, -8.2D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.406126 18 H s 123 -1.076782 16 H s + 129 0.983278 19 H s 16 0.949189 2 C px + 34 -0.922270 4 C px 33 -0.882218 4 C s + 43 0.802979 5 C px 6 0.793016 1 C s + 125 -0.723431 17 H s 133 -0.712481 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728170D-01 + MO Center= 8.6D-01, 1.9D+00, -5.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.209585 19 H s 133 -1.088508 21 H s + 43 0.982640 5 C px 123 0.908763 16 H s + 127 -0.670812 18 H s 16 -0.649474 2 C px + 105 0.558414 12 C s 125 0.552103 17 H s + 44 0.530103 5 C py 62 0.522489 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834526D-01 + MO Center= -4.4D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.468551 15 H s 125 -1.143785 17 H s + 15 -1.057391 2 C s 60 1.002730 7 C s + 105 0.955547 12 C s 24 0.915477 3 C s + 8 0.802131 1 C py 26 -0.786214 3 C py + 7 0.706982 1 C px 35 0.673806 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151118D-01 + MO Center= -1.1D+00, -1.3D-01, -6.4D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.072909 11 C s 6 1.210328 1 C s + 105 0.989817 12 C s 52 0.860534 6 C px + 33 -0.806848 4 C s 121 -0.762164 15 H s + 51 -0.642887 6 C s 89 0.612264 10 O py + 87 -0.560963 10 O s 25 0.508175 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.288068D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041734 12 C s 42 -1.320164 5 C s + 44 1.035258 5 C py 96 -0.866703 11 C s + 24 -0.848227 3 C s 45 -0.754133 5 C pz + 107 0.721850 12 C py 15 0.587053 2 C s + 60 -0.587581 7 C s 116 -0.519734 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.402239D-01 + MO Center= 1.2D-01, -7.6D-01, -8.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.169477 7 C s 33 -1.049888 4 C s + 51 -0.998840 6 C s 16 0.985366 2 C px + 26 0.954854 3 C py 125 0.837125 17 H s + 62 -0.709333 7 C py 17 -0.685105 2 C py + 98 -0.680791 11 C py 69 -0.606787 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691229D-01 + MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.545890 12 C py 42 1.426830 5 C s + 44 -0.998361 5 C py 6 -0.748755 1 C s + 53 -0.740855 6 C py 78 -0.709670 9 O s + 24 -0.693456 3 C s 8 -0.657504 1 C py + 45 0.619348 5 C pz 123 -0.609060 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805536D-01 + MO Center= 2.3D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.981427 4 C s 6 -1.469438 1 C s + 25 -1.399578 3 C px 96 1.117938 11 C s + 17 1.009508 2 C py 34 -0.973917 4 C px + 69 -0.878718 8 O s 97 -0.852361 11 C px + 51 0.801249 6 C s 7 -0.636635 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123983D-01 + MO Center= 6.9D-01, -5.4D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.384938 3 C s 108 1.441664 12 C pz + 7 -1.331981 1 C px 78 -1.265837 9 O s + 53 1.073882 6 C py 26 1.043756 3 C py + 8 1.035130 1 C py 35 1.024316 4 C py + 34 0.918143 4 C px 17 0.867240 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.169130D-01 + MO Center= 6.1D-01, -1.1D+00, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.444886 2 C s 35 -1.467532 4 C py + 6 1.241127 1 C s 97 -1.219251 11 C px + 8 1.037661 1 C py 16 -1.028736 2 C px + 61 -1.001045 7 C px 51 -0.981242 6 C s + 52 -0.972167 6 C px 24 -0.941365 3 C s + + Vector 69 Occ=0.000000D+00 E= 3.372295D-01 + MO Center= 3.9D-01, 4.2D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.145301 7 C s 108 1.968827 12 C pz + 53 -1.503720 6 C py 8 -1.470828 1 C py + 51 1.393064 6 C s 78 -1.344815 9 O s + 6 -1.059401 1 C s 24 -1.008881 3 C s + 116 0.905836 13 O py 17 -0.818318 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.587574D-01 + MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.928794 6 C s 97 -1.937973 11 C px + 33 -1.681198 4 C s 52 -1.495641 6 C px + 17 -1.468942 2 C py 96 -1.426119 11 C s + 61 1.131330 7 C px 53 0.765228 6 C py + 60 0.746815 7 C s 98 0.699088 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.926709D-01 + MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268294 1 C s 60 -2.184022 7 C s + 51 2.034135 6 C s 25 1.994443 3 C px + 98 -1.369489 11 C py 69 -1.310882 8 O s + 35 1.266020 4 C py 52 1.225186 6 C px + 61 1.200330 7 C px 53 1.102176 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.916062D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.417234 1 C s 53 2.279370 6 C py + 15 -2.266537 2 C s 24 -1.971814 3 C s + 33 1.958599 4 C s 8 1.703126 1 C py + 16 1.663812 2 C px 34 -1.634970 4 C px + 62 -1.612885 7 C py 26 -1.472069 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.995274D-01 + MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.260627 6 C py 6 2.087604 1 C s + 15 -1.936520 2 C s 61 1.776581 7 C px + 8 1.741565 1 C py 24 -1.724905 3 C s + 34 -1.679503 4 C px 33 1.600839 4 C s + 16 1.560544 2 C px 26 -1.364548 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125646D-01 + MO Center= 2.4D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.499016 6 C px 6 1.384707 1 C s + 33 1.330792 4 C s 15 -1.240676 2 C s + 60 1.224193 7 C s 24 -1.196703 3 C s + 7 1.190032 1 C px 35 1.130846 4 C py + 62 -1.044436 7 C py 26 -0.904170 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 3 0 1509 1509 + data(b): 2.64e+08 1.57e+06 0.00e+00 7.91e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02605873 y = -0.01956552 z = 0.07867438 + + moments of inertia (a.u.) + ------------------ + 2477.950919015347 54.301789874788 49.547389109520 + 54.301789874788 1599.059072058386 -45.699862608704 + 49.547389109520 -45.699862608704 3686.404219896077 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.656255 -0.375533 -0.375533 1.407320 + 1 0 1 0 0.245082 -0.298187 -0.298187 0.841456 + 1 0 0 1 -0.749753 -3.212790 -3.212790 5.675828 + + 2 2 0 0 -51.932331 -403.617019 -403.617019 755.301706 + 2 1 1 0 -6.658889 17.145080 17.145080 -40.949049 + 2 1 0 1 -0.173012 14.549276 14.549276 -29.271563 + 2 0 2 0 -44.838976 -661.683022 -661.683022 1278.527068 + 2 0 1 1 -2.995033 -6.834541 -6.834541 10.674049 + 2 0 0 2 -60.316702 -81.573340 -81.573340 102.829979 + + + Parallel integral file used 504 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.635133 -4.384198 0.348852 -0.000454 0.000706 -0.000076 + 2 C 3.737164 -1.629757 -0.661607 -0.000135 0.000955 0.000228 + 3 C 1.693033 -5.610862 0.292765 -0.000001 -0.000416 0.000119 + 4 C 3.891438 -4.226564 -0.216448 0.000257 -0.000055 -0.000097 + 5 C 0.862245 6.575625 -0.561281 0.000292 -0.000391 -0.000928 + 6 C -0.837946 -1.766924 -0.099016 0.000447 -0.000005 -0.000739 + 7 C 1.398454 -0.414258 -0.606681 0.000336 -0.001129 0.000533 + 8 O -5.341821 -1.979577 0.468535 0.000022 -0.000064 -0.000186 + 9 O 0.981416 3.515938 2.899771 0.000221 0.000153 -0.000332 + 10 O -3.616098 1.849427 -0.433921 0.000261 -0.000292 -0.000041 + 11 C -3.424708 -0.711006 0.017564 -0.000363 0.000252 0.000738 + 12 C 1.054497 4.022868 0.642866 -0.000126 0.000024 0.000705 + 13 O 1.398228 2.175944 -1.237173 -0.000560 0.000251 -0.000733 + 14 H -5.396521 2.349640 -0.275186 -0.000239 0.000199 0.000046 + 15 H -2.358959 -5.417039 0.739085 0.000220 -0.000165 -0.000047 + 16 H 5.406923 -0.517947 -1.066859 -0.000017 -0.000182 0.000073 + 17 H 1.795272 -7.627117 0.640687 -0.000039 0.000057 -0.000066 + 18 H 5.715895 -5.160040 -0.261775 -0.000042 -0.000030 0.000046 + 19 H -0.734824 6.595058 -1.872787 0.000044 0.000038 0.000184 + 20 H 0.597624 8.005612 0.898626 -0.000174 0.000021 0.000247 + 21 H 2.573853 6.989887 -1.645739 0.000051 0.000074 0.000326 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.89 | + ---------------------------------------- + | WALL | 0.07 | 15.90 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -648.49557895 -3.1D-05 0.00036 0.00012 0.00950 0.02547 950.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39287 0.00017 + 2 Stretch 1 6 1.40923 -0.00028 + 3 Stretch 1 15 1.08328 -0.00011 + 4 Stretch 2 4 1.39660 0.00015 + 5 Stretch 2 7 1.39506 -0.00031 + 6 Stretch 2 16 1.08300 -0.00013 + 7 Stretch 3 4 1.40093 0.00011 + 8 Stretch 3 17 1.08408 -0.00007 + 9 Stretch 4 18 1.08476 -0.00002 + 10 Stretch 5 12 1.49707 -0.00017 + 11 Stretch 5 19 1.09363 -0.00015 + 12 Stretch 5 20 1.09044 0.00021 + 13 Stretch 5 21 1.09442 -0.00011 + 14 Stretch 6 7 1.40894 -0.00017 + 15 Stretch 6 11 1.47979 0.00035 + 16 Stretch 7 13 1.41070 0.00029 + 17 Stretch 8 11 1.23967 -0.00002 + 18 Stretch 9 12 1.22467 -0.00036 + 19 Stretch 10 11 1.37955 -0.00010 + 20 Stretch 10 14 0.98224 0.00029 + 21 Stretch 12 13 1.40644 0.00005 + 22 Bend 1 3 4 119.66454 -0.00012 + 23 Bend 1 3 17 119.94681 0.00005 + 24 Bend 1 6 7 117.86610 0.00003 + 25 Bend 1 6 11 115.75632 -0.00009 + 26 Bend 2 4 3 119.89413 -0.00014 + 27 Bend 2 4 18 119.75942 0.00010 + 28 Bend 2 7 6 120.98951 0.00031 + 29 Bend 2 7 13 116.30383 -0.00014 + 30 Bend 3 1 6 121.45304 0.00002 + 31 Bend 3 1 15 120.91477 -0.00014 + 32 Bend 3 4 18 120.34622 0.00004 + 33 Bend 4 2 7 120.13245 -0.00009 + 34 Bend 4 2 16 121.34814 -0.00003 + 35 Bend 4 3 17 120.38863 0.00008 + 36 Bend 5 12 9 127.63204 0.00002 + 37 Bend 5 12 13 109.55737 -0.00012 + 38 Bend 6 1 15 117.63218 0.00013 + 39 Bend 6 7 13 122.59205 -0.00017 + 40 Bend 6 11 8 124.09417 0.00000 + 41 Bend 6 11 10 115.56588 -0.00007 + 42 Bend 7 2 16 118.51813 0.00012 + 43 Bend 7 6 11 126.37757 0.00006 + 44 Bend 7 13 12 120.52454 -0.00005 + 45 Bend 8 11 10 120.33841 0.00007 + 46 Bend 9 12 13 122.79937 0.00009 + 47 Bend 11 10 14 108.68027 0.00012 + 48 Bend 12 5 19 109.33623 0.00004 + 49 Bend 12 5 20 109.47260 -0.00016 + 50 Bend 12 5 21 110.34606 0.00002 + 51 Bend 19 5 20 110.11081 -0.00001 + 52 Bend 19 5 21 107.75273 0.00009 + 53 Bend 20 5 21 109.80204 0.00002 + 54 Torsion 1 3 4 2 0.06171 -0.00003 + 55 Torsion 1 3 4 18 179.88561 -0.00002 + 56 Torsion 1 6 7 2 -0.04626 -0.00007 + 57 Torsion 1 6 7 13 175.91661 -0.00012 + 58 Torsion 1 6 11 8 -0.15247 -0.00011 + 59 Torsion 1 6 11 10 -179.70206 -0.00005 + 60 Torsion 2 4 3 17 -179.99389 -0.00002 + 61 Torsion 2 7 6 11 179.91002 -0.00015 + 62 Torsion 2 7 13 12 -106.92426 0.00010 + 63 Torsion 3 1 6 7 -0.06360 0.00003 + 64 Torsion 3 1 6 11 179.97549 0.00010 + 65 Torsion 3 4 2 7 -0.17025 -0.00001 + 66 Torsion 3 4 2 16 -179.75298 0.00003 + 67 Torsion 4 2 7 6 0.16329 0.00006 + 68 Torsion 4 2 7 13 -176.04282 0.00010 + 69 Torsion 4 3 1 6 0.05607 0.00002 + 70 Torsion 4 3 1 15 -179.98760 0.00003 + 71 Torsion 5 12 13 7 -174.08272 -0.00010 + 72 Torsion 6 1 3 17 -179.88859 0.00001 + 73 Torsion 6 7 2 16 179.75772 0.00002 + 74 Torsion 6 7 13 12 76.93607 0.00012 + 75 Torsion 6 11 10 14 -178.83862 -0.00001 + 76 Torsion 7 2 4 18 -179.99520 -0.00002 + 77 Torsion 7 6 1 15 179.97868 0.00002 + 78 Torsion 7 6 11 8 179.89045 -0.00004 + 79 Torsion 7 6 11 10 0.34086 0.00002 + 80 Torsion 7 13 12 9 7.05085 -0.00005 + 81 Torsion 8 11 10 14 1.59355 0.00005 + 82 Torsion 9 12 5 19 -121.85155 -0.00001 + 83 Torsion 9 12 5 20 -1.14961 -0.00009 + 84 Torsion 9 12 5 21 119.80448 -0.00016 + 85 Torsion 11 6 1 15 0.01777 0.00008 + 86 Torsion 11 6 7 13 -4.12711 -0.00019 + 87 Torsion 13 7 2 16 3.55161 0.00007 + 88 Torsion 13 12 5 19 59.35164 0.00005 + 89 Torsion 13 12 5 20 -179.94643 -0.00004 + 90 Torsion 13 12 5 21 -58.99234 -0.00011 + 91 Torsion 15 1 3 17 0.06775 0.00002 + 92 Torsion 16 2 4 18 0.42207 0.00002 + 93 Torsion 17 3 4 18 -0.16998 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 875.9 + Time prior to 1st pass: 875.9 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.202D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954752681 -1.43D+03 2.49D-04 4.47D-04 894.7 + d= 0,ls=0.0,diis 2 -648.4955967339 -1.21D-04 5.95D-05 1.45D-05 900.5 + d= 0,ls=0.0,diis 3 -648.4955940210 2.71D-06 3.78D-05 5.16D-05 906.2 + d= 0,ls=0.0,diis 4 -648.4955990308 -5.01D-06 9.90D-06 1.48D-06 912.0 + d= 0,ls=0.0,diis 5 -648.4955991633 -1.33D-07 4.07D-06 3.19D-07 917.8 + + + Total DFT energy = -648.495599163346 + One electron energy = -2427.024683347639 + Coulomb energy = 1086.805703454885 + Exchange-Corr. energy = -86.121955684881 + Nuclear repulsion energy = 777.845336414288 + + Numeric. integr. density = 93.999965081629 + + Total iterative time = 41.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019841D+01 + MO Center= 4.5D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123372D+00 + MO Center= -1.6D+00, 4.3D-01, -2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.330026 10 O s 83 0.307676 10 O s + 92 0.215953 11 C s 65 0.205416 8 O s + 69 0.188683 8 O s 114 0.179073 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113703D+00 + MO Center= 7.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.331038 13 O s 110 0.294229 13 O s + 74 0.220272 9 O s 78 0.214514 9 O s + 101 0.209994 12 C s 87 -0.158694 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039503D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352549 13 O s 74 0.350052 9 O s + 78 0.346200 9 O s 110 -0.279518 13 O s + 104 0.218098 12 C pz 73 -0.158476 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030420D+00 + MO Center= -2.3D+00, -2.1D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376777 8 O s 65 0.350858 8 O s + 87 -0.351480 10 O s 83 -0.296841 10 O s + 94 -0.185407 11 C py 64 -0.160744 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821969D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201593 6 C s 2 0.179714 1 C s + 56 0.172348 7 C s 11 0.169261 2 C s + 20 0.167099 3 C s 29 0.167737 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920786D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227692 4 C s 47 -0.224459 6 C s + 20 0.165979 3 C s 33 0.162912 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858615D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195097 1 C s 11 -0.190180 2 C s + 38 0.183150 5 C s 42 0.164132 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512546D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262307 5 C s 42 0.240686 5 C s + 20 -0.184592 3 C s 11 0.155026 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836749D-01 + MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209221 11 C s 29 0.192583 4 C s + 96 0.172478 11 C s 84 0.168649 10 O px + 85 -0.165956 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474080D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259363 13 O py 20 -0.173600 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135223D-01 + MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218410 7 C px 85 -0.185417 10 O py + 48 -0.167711 6 C px 11 0.151947 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915703D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.196328 13 O py 58 0.186003 7 C py + 85 0.186531 10 O py 94 -0.174089 11 C py + 48 -0.156029 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324786D-01 + MO Center= 1.3D-01, -1.1D+00, -8.5D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197732 11 C py 22 -0.193946 3 C py + 13 0.185602 2 C py 85 0.186408 10 O py + 124 0.160988 17 H s 6 -0.152276 1 C s + 48 -0.151146 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099035D-01 + MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212651 8 O s 30 0.194858 4 C px + 57 -0.191070 7 C px 111 -0.168250 13 O px + 4 -0.164318 1 C py 12 0.158346 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983718D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289621 12 C py 41 0.218108 5 C pz + 76 0.209357 9 O py 40 -0.198105 5 C py + 105 0.171940 12 C s 101 0.166958 12 C s + 78 -0.165915 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863431D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205393 4 C px 51 0.164049 6 C s + 126 0.160098 18 H s 85 -0.159105 10 O py + 97 -0.158185 11 C px 31 -0.151670 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734615D-01 + MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.265669 9 O s 77 0.230883 9 O pz + 113 -0.213888 13 O pz 51 0.162201 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709418D-01 + MO Center= -8.6D-01, -4.8D-01, 8.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247709 8 O s 84 0.222545 10 O px + 66 -0.200348 8 O px 87 0.189971 10 O s + 67 -0.183170 8 O py 31 -0.161425 4 C py + 65 0.152124 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599569D-01 + MO Center= -1.6D-01, 1.1D+00, 3.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.229521 5 C px 102 0.204291 12 C px + 69 0.162169 8 O s 75 0.161428 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538583D-01 + MO Center= -1.2D+00, 5.5D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.289471 11 C pz 86 0.269328 10 O pz + 68 0.252423 8 O pz 90 0.171106 10 O pz + 99 0.161472 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502986D-01 + MO Center= 5.9D-01, -9.0D-01, -3.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233385 1 C py 12 0.226698 2 C px + 13 0.192655 2 C py 122 0.193043 16 H s + 3 0.173588 1 C px 49 -0.169405 6 C py + 120 -0.169754 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179760D-01 + MO Center= 4.4D-01, 2.7D+00, 3.0D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328351 5 C pz 130 0.259201 20 H s + 131 0.211165 20 H s 40 0.208953 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090364D-01 + MO Center= 4.4D-01, 4.1D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277308 9 O pz 104 -0.199870 12 C pz + 113 0.189348 13 O pz 22 0.180358 3 C py + 81 0.154967 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036965D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280048 10 O px 66 0.274324 8 O px + 53 -0.180324 6 C py 87 0.177376 10 O s + 85 0.175620 10 O py 97 0.169220 11 C px + 70 0.165883 8 O px 93 -0.159177 11 C px + 88 0.152246 10 O px 51 -0.150433 6 C s + + Vector 38 Occ=2.000000D+00 E=-3.936641D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.246929 13 O px 39 -0.234607 5 C px + 21 -0.223337 3 C px 30 0.204837 4 C px + 3 0.192626 1 C px 115 0.150792 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.827848D-01 + MO Center= 6.3D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215255 4 C py 4 0.195001 1 C py + 22 -0.188966 3 C py 23 0.168866 3 C pz + 14 0.165852 2 C pz 13 -0.163851 2 C py + 124 0.158845 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690756D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295601 9 O px 102 0.198521 12 C px + 79 0.187310 9 O px 57 -0.183507 7 C px + 30 -0.169290 4 C px 3 -0.163856 1 C px + 21 0.163374 3 C px 39 -0.155333 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.640139D-01 + MO Center= 6.6D-01, -5.7D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277038 13 O pz 117 0.190655 13 O pz + 5 -0.184390 1 C pz 32 -0.185154 4 C pz + 112 -0.169121 13 O py 49 -0.153984 6 C py + 77 0.154016 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252087D-01 + MO Center= -1.8D+00, 1.2D-01, -4.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.442184 10 O pz 68 -0.378956 8 O pz + 90 0.347135 10 O pz 72 -0.267486 8 O pz + 111 0.178100 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.123672D-01 + MO Center= 4.2D-01, 8.5D-01, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.452674 13 O px 75 -0.347479 9 O px + 115 0.335501 13 O px 79 -0.247353 9 O px + 86 -0.185073 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885018D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.446499 8 O py 71 0.294847 8 O py + 66 -0.284411 8 O px 51 0.252626 6 C s + 76 -0.250464 9 O py 85 0.212184 10 O py + 98 0.205727 11 C py 89 0.203610 10 O py + 52 -0.177708 6 C px 87 -0.177076 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844878D-01 + MO Center= -4.4D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.496272 9 O py 80 0.321938 9 O py + 67 0.221961 8 O py 42 -0.206376 5 C s + 114 0.192654 13 O s 107 0.158262 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736493D-01 + MO Center= 4.0D-01, -1.4D+00, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318669 6 C pz 32 0.290824 4 C pz + 14 0.243299 2 C pz 5 -0.234460 1 C pz + 54 -0.234519 6 C pz 68 0.220729 8 O pz + 36 0.206700 4 C pz 18 0.169984 2 C pz + 72 0.162037 8 O pz 9 -0.152536 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.611434D-01 + MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292687 3 C pz 59 -0.287568 7 C pz + 113 0.246034 13 O pz 14 -0.219913 2 C pz + 27 0.211934 3 C pz 117 0.201510 13 O pz + 5 0.194606 1 C pz 63 -0.174102 7 C pz + 18 -0.167162 2 C pz 76 0.156352 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.450752D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333054 11 C pz 36 0.319887 4 C pz + 54 0.283528 6 C pz 32 0.276796 4 C pz + 68 -0.276867 8 O pz 72 -0.266722 8 O pz + 9 -0.251103 1 C pz 99 0.247420 11 C pz + 59 -0.230647 7 C pz 63 -0.226097 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.908351D-02 + MO Center= 8.0D-01, -7.8D-01, 4.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385938 2 C pz 9 0.379122 1 C pz + 27 -0.350325 3 C pz 63 -0.317087 7 C pz + 59 -0.297424 7 C pz 14 0.292102 2 C pz + 5 0.287096 1 C pz 23 -0.262548 3 C pz + 102 0.261751 12 C px 106 0.232713 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.084299D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.499540 12 C px 106 0.418474 12 C px + 79 -0.353345 9 O px 75 -0.349267 9 O px + 129 0.319425 19 H s 133 -0.300699 21 H s + 15 0.217479 2 C s 27 0.212064 3 C pz + 63 0.211107 7 C pz 111 -0.203787 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.931387D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452985 4 C pz 95 -0.448771 11 C pz + 99 -0.432143 11 C pz 27 -0.330807 3 C pz + 54 0.315932 6 C pz 18 -0.309410 2 C pz + 32 0.290924 4 C pz 72 0.276837 8 O pz + 50 0.259534 6 C pz 68 0.254509 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.915206D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327436 14 H s 87 -0.826418 10 O s + 96 0.506569 11 C s 52 0.437952 6 C px + 88 0.440014 10 O px 60 -0.377476 7 C s + 42 -0.357380 5 C s 129 0.351049 19 H s + 51 -0.276913 6 C s 84 0.274309 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.465948D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966385 18 H s 123 0.826866 16 H s + 33 -0.802192 4 C s 125 0.737760 17 H s + 24 -0.664632 3 C s 42 0.549898 5 C s + 121 0.498190 15 H s 15 -0.483315 2 C s + 114 0.457650 13 O s 6 -0.438945 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107910D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.121850 5 C s 133 -1.141143 21 H s + 131 -0.977259 20 H s 129 -0.815574 19 H s + 105 -0.645308 12 C s 114 0.452455 13 O s + 123 -0.404602 16 H s 125 -0.399315 17 H s + 119 0.351944 14 H s 127 -0.315954 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282471D-01 + MO Center= 7.5D-01, 2.1D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.035838 17 H s 133 -0.787069 21 H s + 129 -0.750174 19 H s 24 -0.722513 3 C s + 45 -0.709281 5 C pz 114 -0.580280 13 O s + 131 0.564613 20 H s 26 0.497827 3 C py + 42 0.482839 5 C s 127 0.463215 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407704D-01 + MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.261584 16 H s 24 0.998837 3 C s + 121 -0.954325 15 H s 15 -0.915723 2 C s + 125 -0.838872 17 H s 33 -0.656247 4 C s + 127 0.631382 18 H s 6 0.601623 1 C s + 7 -0.585322 1 C px 129 -0.546556 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.502076D-01 + MO Center= 4.5D-01, -8.6D-01, -3.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.739478 12 C s 131 -0.530214 20 H s + 54 0.524473 6 C pz 127 -0.490153 18 H s + 9 -0.481607 1 C pz 33 0.482592 4 C s + 27 0.430604 3 C pz 44 0.431770 5 C py + 36 -0.398231 4 C pz 18 0.375204 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595068D-01 + MO Center= 6.2D-01, 1.4D+00, 7.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.383101 20 H s 6 -0.762299 1 C s + 133 -0.750237 21 H s 127 -0.736234 18 H s + 121 0.695542 15 H s 44 -0.665665 5 C py + 45 -0.631903 5 C pz 96 0.623332 11 C s + 15 -0.545609 2 C s 33 0.506713 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.670866D-01 + MO Center= 1.7D+00, -1.1D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.408593 18 H s 123 -1.086946 16 H s + 129 0.972248 19 H s 16 0.952691 2 C px + 34 -0.925475 4 C px 33 -0.875208 4 C s + 43 0.797989 5 C px 6 0.790841 1 C s + 125 -0.731409 17 H s 133 -0.709561 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728094D-01 + MO Center= 8.1D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.220544 19 H s 133 -1.080633 21 H s + 43 0.979515 5 C px 123 0.889490 16 H s + 127 -0.655307 18 H s 16 -0.645691 2 C px + 105 0.557995 12 C s 125 0.559416 17 H s + 44 0.541476 5 C py 62 0.525397 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834560D-01 + MO Center= -3.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.457280 15 H s 125 -1.135077 17 H s + 15 -1.058240 2 C s 60 1.002881 7 C s + 105 0.964799 12 C s 24 0.911510 3 C s + 8 0.792566 1 C py 26 -0.780271 3 C py + 7 0.704830 1 C px 35 0.673150 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151649D-01 + MO Center= -1.1D+00, -1.2D-01, -2.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071924 11 C s 6 1.215411 1 C s + 105 0.984414 12 C s 52 0.862522 6 C px + 33 -0.807508 4 C s 121 -0.762319 15 H s + 51 -0.644625 6 C s 89 0.612470 10 O py + 87 -0.562002 10 O s 25 0.509039 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286738D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043501 12 C s 42 -1.332058 5 C s + 44 1.042584 5 C py 96 -0.859023 11 C s + 24 -0.847504 3 C s 45 -0.752801 5 C pz + 107 0.729361 12 C py 15 0.580147 2 C s + 60 -0.567835 7 C s 116 -0.520922 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401464D-01 + MO Center= 1.2D-01, -7.8D-01, -8.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.171752 7 C s 33 -1.047632 4 C s + 51 -1.004088 6 C s 16 0.983720 2 C px + 26 0.956795 3 C py 125 0.839477 17 H s + 62 -0.713016 7 C py 17 -0.683750 2 C py + 98 -0.678882 11 C py 69 -0.616784 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.692124D-01 + MO Center= 4.2D-01, 1.1D+00, 6.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.539884 12 C py 42 1.423054 5 C s + 44 -0.994927 5 C py 6 -0.760880 1 C s + 53 -0.751209 6 C py 24 -0.709543 3 C s + 78 -0.707145 9 O s 8 -0.668894 1 C py + 45 0.617721 5 C pz 123 -0.608333 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806097D-01 + MO Center= 3.2D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.980944 4 C s 6 -1.466389 1 C s + 25 -1.396730 3 C px 96 1.114751 11 C s + 17 1.009180 2 C py 34 -0.971472 4 C px + 69 -0.872240 8 O s 97 -0.847485 11 C px + 51 0.804029 6 C s 7 -0.633452 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124699D-01 + MO Center= 6.4D-01, -4.3D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.337281 3 C s 108 1.487311 12 C pz + 7 -1.298416 1 C px 78 -1.302944 9 O s + 53 1.094673 6 C py 8 1.069848 1 C py + 26 1.022250 3 C py 35 0.954516 4 C py + 34 0.912542 4 C px 60 -0.847734 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.164547D-01 + MO Center= 6.7D-01, -1.1D+00, -1.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.479506 2 C s 35 -1.506400 4 C py + 6 1.224885 1 C s 97 -1.190741 11 C px + 24 -1.049189 3 C s 16 -1.023834 2 C px + 61 -1.010017 7 C px 8 0.972692 1 C py + 52 -0.965079 6 C px 51 -0.952403 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.372950D-01 + MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.167547 7 C s 108 1.947415 12 C pz + 53 -1.511694 6 C py 8 -1.486960 1 C py + 51 1.421364 6 C s 78 -1.326419 9 O s + 6 -1.071033 1 C s 24 -1.011486 3 C s + 116 0.905420 13 O py 17 -0.841603 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.590713D-01 + MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927741 6 C s 97 -1.963718 11 C px + 33 -1.681635 4 C s 52 -1.497505 6 C px + 17 -1.464884 2 C py 96 -1.429273 11 C s + 61 1.131565 7 C px 53 0.801003 6 C py + 60 0.715379 7 C s 98 0.683255 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.929995D-01 + MO Center= 1.5D-01, -1.1D+00, -3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271536 1 C s 60 -2.184392 7 C s + 51 2.009834 6 C s 25 1.988956 3 C px + 98 -1.372845 11 C py 69 -1.306700 8 O s + 35 1.268314 4 C py 52 1.245372 6 C px + 61 1.198548 7 C px 53 1.094197 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.914295D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.432097 1 C s 53 2.299676 6 C py + 15 -2.280796 2 C s 24 -1.997931 3 C s + 33 1.980319 4 C s 8 1.715948 1 C py + 16 1.677039 2 C px 34 -1.656643 4 C px + 62 -1.633420 7 C py 26 -1.486171 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994598D-01 + MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.212572 6 C py 6 2.060227 1 C s + 15 -1.910906 2 C s 24 -1.717150 3 C s + 61 1.719256 7 C px 8 1.707584 1 C py + 34 -1.663144 4 C px 33 1.595155 4 C s + 16 1.532240 2 C px 26 -1.351447 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.128326D-01 + MO Center= 2.3D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.543308 6 C px 6 -1.392714 1 C s + 33 -1.348757 4 C s 15 1.249787 2 C s + 60 -1.249038 7 C s 7 -1.217816 1 C px + 24 1.214202 3 C s 35 -1.157408 4 C py + 62 1.071425 7 C py 26 0.914308 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 4 0 2016 2016 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02152035 y = -0.01785927 z = 0.07917719 + + moments of inertia (a.u.) + ------------------ + 2478.823765949340 59.666447877459 49.564123086368 + 59.666447877459 1596.368039378622 -46.777224996892 + 49.564123086368 -46.777224996892 3683.880856377129 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650359 -0.568125 -0.568125 1.786608 + 1 0 1 0 0.243279 -0.371288 -0.371288 0.985856 + 1 0 0 1 -0.750625 -3.233849 -3.233849 5.717072 + + 2 2 0 0 -51.976352 -402.805531 -402.805531 753.634709 + 2 1 1 0 -6.677331 18.638648 18.638648 -43.954627 + 2 1 0 1 -0.174488 14.551423 14.551423 -29.277334 + 2 0 2 0 -44.810157 -661.806469 -661.806469 1278.802781 + 2 0 1 1 -3.005199 -7.124855 -7.124855 11.244512 + 2 0 0 2 -60.315568 -81.671337 -81.671337 103.027106 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-3.1D-05 hess= 1.1D-05 energy= -648.495599 mode=downhill + new step= 1.40 predicted energy= -648.495601 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33443615 -2.31636215 0.19027957 + 2 C 6.0000 1.98317413 -0.87074570 -0.35503112 + 3 C 6.0000 0.89388537 -2.97127885 0.15691815 + 4 C 6.0000 2.05891242 -2.24521257 -0.11888914 + 5 C 6.0000 0.44188790 3.47797351 -0.29503525 + 6 C 6.0000 -0.43703427 -0.93035020 -0.04887947 + 7 C 6.0000 0.74986174 -0.21906818 -0.31990966 + 8 O 8.0000 -2.82130157 -1.03668786 0.24263930 + 9 O 8.0000 0.51508027 1.86131230 1.53844672 + 10 O 8.0000 -1.90175284 0.98594083 -0.23488425 + 11 C 6.0000 -1.80390773 -0.36893530 0.00660972 + 12 C 6.0000 0.55597277 2.12876632 0.34361319 + 13 O 8.0000 0.75771432 1.15151467 -0.64766392 + 14 H 1.0000 -2.84302447 1.25233667 -0.15108796 + 15 H 1.0000 -1.25058049 -2.85646422 0.39854866 + 16 H 1.0000 2.86841139 -0.28529227 -0.57136019 + 17 H 1.0000 0.94328625 -4.03854642 0.34136292 + 18 H 1.0000 3.02221665 -2.74333667 -0.14628962 + 19 H 1.0000 -0.40335244 3.47831270 -0.98898136 + 20 H 1.0000 0.29478120 4.23551067 0.47530355 + 21 H 1.0000 1.34581363 3.70484161 -0.86862560 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.9015706863 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9376687048 1.0444947249 5.7357513314 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 918.1 + Time prior to 1st pass: 918.1 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.203D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955814046 -1.43D+03 9.99D-05 7.16D-05 937.1 + d= 0,ls=0.0,diis 2 -648.4956008944 -1.95D-05 2.39D-05 2.40D-06 942.9 + d= 0,ls=0.0,diis 3 -648.4956004775 4.17D-07 1.48D-05 7.93D-06 948.6 + d= 0,ls=0.0,diis 4 -648.4956012798 -8.02D-07 3.90D-06 2.22D-07 954.4 + + + Total DFT energy = -648.495601279756 + One electron energy = -2427.136207840611 + Coulomb energy = 1086.860891997175 + Exchange-Corr. energy = -86.121856122667 + Nuclear repulsion energy = 777.901570686347 + + Numeric. integr. density = 93.999964094098 + + Total iterative time = 36.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019842D+01 + MO Center= 4.4D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123442D+00 + MO Center= -1.6D+00, 4.3D-01, -2.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.330196 10 O s 83 0.307797 10 O s + 92 0.215988 11 C s 65 0.205443 8 O s + 69 0.188685 8 O s 114 0.178996 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113737D+00 + MO Center= 8.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.331604 13 O s 110 0.294633 13 O s + 74 0.220001 9 O s 78 0.214253 9 O s + 101 0.209897 12 C s 87 -0.158415 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039512D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352242 13 O s 74 0.350305 9 O s + 78 0.346491 9 O s 110 -0.279214 13 O s + 104 0.218039 12 C pz 73 -0.158592 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030455D+00 + MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376834 8 O s 65 0.350917 8 O s + 87 -0.351474 10 O s 83 -0.296822 10 O s + 94 -0.185264 11 C py 64 -0.160771 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821649D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201477 6 C s 2 0.179731 1 C s + 56 0.172215 7 C s 11 0.169236 2 C s + 20 0.167261 3 C s 29 0.167860 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920965D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227403 4 C s 47 -0.224110 6 C s + 20 0.166425 3 C s 33 0.162663 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858790D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195050 1 C s 11 -0.190449 2 C s + 38 0.182747 5 C s 42 0.163758 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512716D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262348 5 C s 42 0.240708 5 C s + 20 -0.184470 3 C s 11 0.155200 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837558D-01 + MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209057 11 C s 29 0.192605 4 C s + 96 0.172354 11 C s 84 0.168393 10 O px + 85 -0.165893 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474533D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259533 13 O py 20 -0.173548 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135254D-01 + MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218612 7 C px 85 -0.185162 10 O py + 48 -0.168067 6 C px 11 0.152111 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916235D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195955 13 O py 85 0.186941 10 O py + 58 0.185972 7 C py 94 -0.174412 11 C py + 48 -0.156098 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324702D-01 + MO Center= 1.4D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197718 11 C py 22 -0.194140 3 C py + 13 0.185682 2 C py 85 0.186461 10 O py + 124 0.161072 17 H s 6 -0.152292 1 C s + 48 -0.151000 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099586D-01 + MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212780 8 O s 30 0.194766 4 C px + 57 -0.190532 7 C px 111 -0.168574 13 O px + 4 -0.163998 1 C py 12 0.157898 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983765D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289650 12 C py 41 0.217915 5 C pz + 76 0.209226 9 O py 40 -0.198300 5 C py + 105 0.172036 12 C s 101 0.166972 12 C s + 78 -0.165683 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863882D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205625 4 C px 51 0.164633 6 C s + 85 -0.159295 10 O py 126 0.160022 18 H s + 97 -0.158615 11 C px 31 -0.151482 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734681D-01 + MO Center= 2.9D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.266487 9 O s 77 0.231703 9 O pz + 113 -0.214982 13 O pz 51 0.161495 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709891D-01 + MO Center= -8.6D-01, -4.9D-01, 8.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247529 8 O s 84 0.223145 10 O px + 66 -0.200345 8 O px 87 0.190466 10 O s + 67 -0.182950 8 O py 31 -0.162113 4 C py + 65 0.152070 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599564D-01 + MO Center= -1.7D-01, 1.1D+00, 3.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.227988 5 C px 102 0.203355 12 C px + 69 0.162164 8 O s 75 0.160909 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538656D-01 + MO Center= -1.2D+00, 7.1D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.288767 11 C pz 86 0.268724 10 O pz + 68 0.252236 8 O pz 90 0.170749 10 O pz + 99 0.161103 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502216D-01 + MO Center= 6.0D-01, -9.1D-01, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233353 1 C py 12 0.228013 2 C px + 122 0.193657 16 H s 13 0.192530 2 C py + 3 0.174842 1 C px 120 -0.170282 15 H s + 49 -0.169111 6 C py 123 0.150332 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.179989D-01 + MO Center= 4.4D-01, 2.6D+00, 1.8D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327728 5 C pz 130 0.259050 20 H s + 131 0.211075 20 H s 40 0.208795 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090148D-01 + MO Center= 4.4D-01, 5.1D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277703 9 O pz 104 -0.199905 12 C pz + 113 0.189534 13 O pz 22 0.179149 3 C py + 81 0.155237 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037149D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279869 10 O px 66 0.274076 8 O px + 53 -0.180113 6 C py 87 0.177311 10 O s + 85 0.175359 10 O py 97 0.169077 11 C px + 70 0.165723 8 O px 93 -0.159043 11 C px + 88 0.152213 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937420D-01 + MO Center= 7.5D-01, 3.8D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247519 13 O px 39 -0.234874 5 C px + 21 -0.223122 3 C px 30 0.204671 4 C px + 3 0.192337 1 C px 115 0.151226 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.828507D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215676 4 C py 4 0.195212 1 C py + 22 -0.189630 3 C py 23 0.168458 3 C pz + 13 -0.164605 2 C py 14 0.165332 2 C pz + 124 0.159328 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690580D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295475 9 O px 102 0.198404 12 C px + 79 0.187233 9 O px 57 -0.183880 7 C px + 30 -0.169446 4 C px 3 -0.163740 1 C px + 21 0.163279 3 C px 39 -0.155002 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639794D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276893 13 O pz 117 0.190527 13 O pz + 5 -0.184762 1 C pz 32 -0.185648 4 C pz + 112 -0.168887 13 O py 49 -0.153904 6 C py + 77 0.154022 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252853D-01 + MO Center= -1.8D+00, 1.3D-01, -4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.441402 10 O pz 68 -0.378501 8 O pz + 90 0.346589 10 O pz 72 -0.267141 8 O pz + 111 0.180040 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.125016D-01 + MO Center= 4.1D-01, 8.5D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.450697 13 O px 75 -0.347190 9 O px + 115 0.333994 13 O px 79 -0.246962 9 O px + 86 -0.186848 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885392D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.447000 8 O py 71 0.295150 8 O py + 66 -0.284119 8 O px 51 0.252941 6 C s + 76 -0.249622 9 O py 85 0.212304 10 O py + 98 0.205919 11 C py 89 0.203740 10 O py + 52 -0.177645 6 C px 87 -0.177190 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844688D-01 + MO Center= -4.0D-02, 1.0D+00, 7.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.496689 9 O py 80 0.322272 9 O py + 67 0.221536 8 O py 42 -0.206603 5 C s + 114 0.192549 13 O s 107 0.158446 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736085D-01 + MO Center= 4.0D-01, -1.4D+00, -4.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318677 6 C pz 32 0.290630 4 C pz + 14 0.242967 2 C pz 5 -0.234345 1 C pz + 54 -0.234540 6 C pz 68 0.220787 8 O pz + 36 0.206580 4 C pz 18 0.169778 2 C pz + 72 0.162097 8 O pz 9 -0.152466 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610511D-01 + MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292442 3 C pz 59 -0.287354 7 C pz + 113 0.246450 13 O pz 14 -0.220147 2 C pz + 27 0.211806 3 C pz 117 0.201809 13 O pz + 5 0.194370 1 C pz 63 -0.173998 7 C pz + 18 -0.167423 2 C pz 76 0.155321 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.457057D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333036 11 C pz 36 0.319614 4 C pz + 54 0.283380 6 C pz 32 0.276642 4 C pz + 68 -0.276850 8 O pz 72 -0.266706 8 O pz + 9 -0.251209 1 C pz 99 0.247354 11 C pz + 59 -0.230714 7 C pz 63 -0.225924 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.911535D-02 + MO Center= 8.0D-01, -7.7D-01, 5.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385178 2 C pz 9 0.378247 1 C pz + 27 -0.349128 3 C pz 63 -0.315791 7 C pz + 59 -0.296412 7 C pz 14 0.291495 2 C pz + 5 0.286341 1 C pz 102 0.264721 12 C px + 23 -0.261607 3 C pz 106 0.234891 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.038178D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497694 12 C px 106 0.416667 12 C px + 79 -0.351873 9 O px 75 -0.347849 9 O px + 129 0.318785 19 H s 133 -0.299557 21 H s + 15 0.217042 2 C s 27 0.214216 3 C pz + 63 0.213436 7 C pz 111 -0.203367 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.933746D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452775 4 C pz 95 -0.448855 11 C pz + 99 -0.432331 11 C pz 27 -0.330627 3 C pz + 54 0.316117 6 C pz 18 -0.309518 2 C pz + 32 0.290773 4 C pz 72 0.276856 8 O pz + 50 0.259631 6 C pz 68 0.254510 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.914286D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327397 14 H s 87 -0.826481 10 O s + 96 0.506367 11 C s 52 0.438010 6 C px + 88 0.439793 10 O px 60 -0.376504 7 C s + 42 -0.359928 5 C s 129 0.353623 19 H s + 51 -0.277226 6 C s 84 0.274093 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.469085D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967412 18 H s 123 0.825979 16 H s + 33 -0.803308 4 C s 125 0.738937 17 H s + 24 -0.665598 3 C s 42 0.551680 5 C s + 121 0.498370 15 H s 15 -0.481904 2 C s + 114 0.457760 13 O s 6 -0.438419 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108792D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.119820 5 C s 133 -1.138243 21 H s + 131 -0.979850 20 H s 129 -0.812216 19 H s + 105 -0.644782 12 C s 114 0.453765 13 O s + 123 -0.401539 16 H s 125 -0.403458 17 H s + 119 0.353969 14 H s 127 -0.318632 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282280D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.030987 17 H s 133 -0.791743 21 H s + 129 -0.754244 19 H s 24 -0.718354 3 C s + 45 -0.710146 5 C pz 114 -0.580784 13 O s + 131 0.559526 20 H s 26 0.495882 3 C py + 42 0.490301 5 C s 127 0.460186 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407981D-01 + MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.263767 16 H s 24 1.001026 3 C s + 121 -0.954000 15 H s 15 -0.917826 2 C s + 125 -0.842577 17 H s 33 -0.655492 4 C s + 127 0.631093 18 H s 6 0.600411 1 C s + 7 -0.585581 1 C px 129 -0.539835 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.502649D-01 + MO Center= 4.5D-01, -8.3D-01, -3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.740188 12 C s 131 -0.548184 20 H s + 54 0.523225 6 C pz 127 -0.486432 18 H s + 9 -0.480443 1 C pz 33 0.481207 4 C s + 44 0.437739 5 C py 27 0.429663 3 C pz + 36 -0.397716 4 C pz 18 0.374585 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594927D-01 + MO Center= 6.2D-01, 1.4D+00, 6.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.373812 20 H s 6 -0.768538 1 C s + 133 -0.753768 21 H s 127 -0.743921 18 H s + 121 0.699070 15 H s 44 -0.656383 5 C py + 45 -0.628233 5 C pz 96 0.626069 11 C s + 15 -0.550150 2 C s 33 0.514278 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.671700D-01 + MO Center= 1.7D+00, -1.2D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.409588 18 H s 123 -1.091420 16 H s + 129 0.967646 19 H s 16 0.954384 2 C px + 34 -0.926801 4 C px 33 -0.872295 4 C s + 43 0.795701 5 C px 6 0.789690 1 C s + 125 -0.734806 17 H s 133 -0.707967 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728113D-01 + MO Center= 7.9D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.225113 19 H s 133 -1.077581 21 H s + 43 0.978440 5 C px 123 0.881503 16 H s + 127 -0.648839 18 H s 16 -0.644017 2 C px + 125 0.562486 17 H s 105 0.557330 12 C s + 44 0.545608 5 C py 62 0.526408 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834521D-01 + MO Center= -3.7D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.452492 15 H s 125 -1.131076 17 H s + 15 -1.058549 2 C s 60 1.002546 7 C s + 105 0.968857 12 C s 24 0.909865 3 C s + 8 0.788639 1 C py 26 -0.777487 3 C py + 7 0.703664 1 C px 35 0.672809 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151944D-01 + MO Center= -1.1D+00, -1.2D-01, -3.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071402 11 C s 6 1.217467 1 C s + 105 0.982621 12 C s 52 0.863205 6 C px + 33 -0.807765 4 C s 121 -0.762048 15 H s + 51 -0.645282 6 C s 89 0.612491 10 O py + 87 -0.562346 10 O s 25 0.509522 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286238D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043766 12 C s 42 -1.336662 5 C s + 44 1.045273 5 C py 96 -0.856217 11 C s + 24 -0.847468 3 C s 45 -0.752201 5 C pz + 107 0.732293 12 C py 15 0.577403 2 C s + 60 -0.560009 7 C s 116 -0.521326 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401294D-01 + MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.172328 7 C s 33 -1.046744 4 C s + 51 -1.006085 6 C s 16 0.982900 2 C px + 26 0.957542 3 C py 125 0.840230 17 H s + 62 -0.714441 7 C py 17 -0.683133 2 C py + 98 -0.678139 11 C py 69 -0.620814 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.692507D-01 + MO Center= 4.2D-01, 1.1D+00, 7.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.537083 12 C py 42 1.421226 5 C s + 44 -0.993298 5 C py 6 -0.766173 1 C s + 53 -0.755636 6 C py 24 -0.716148 3 C s + 78 -0.705879 9 O s 8 -0.673666 1 C py + 45 0.617033 5 C pz 123 -0.608207 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806313D-01 + MO Center= 3.6D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.980615 4 C s 6 -1.465075 1 C s + 25 -1.395606 3 C px 96 1.113466 11 C s + 17 1.008953 2 C py 34 -0.970324 4 C px + 69 -0.869408 8 O s 97 -0.845304 11 C px + 51 0.804865 6 C s 7 -0.632335 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124926D-01 + MO Center= 6.1D-01, -3.9D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.313579 3 C s 108 1.507259 12 C pz + 78 -1.319157 9 O s 7 -1.281969 1 C px + 53 1.104132 6 C py 8 1.085340 1 C py + 26 1.011497 3 C py 35 0.921707 4 C py + 34 0.909323 4 C px 60 -0.850764 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.162784D-01 + MO Center= 6.9D-01, -1.2D+00, -2.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.494116 2 C s 35 -1.523736 4 C py + 6 1.218266 1 C s 97 -1.177891 11 C px + 24 -1.098523 3 C s 16 -1.020987 2 C px + 61 -1.013325 7 C px 52 -0.962245 6 C px + 8 0.943201 1 C py 51 -0.938842 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.373227D-01 + MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.176376 7 C s 108 1.938732 12 C pz + 53 -1.514776 6 C py 8 -1.493313 1 C py + 51 1.432362 6 C s 78 -1.318967 9 O s + 6 -1.075386 1 C s 24 -1.012363 3 C s + 116 0.905265 13 O py 17 -0.850847 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.592075D-01 + MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927642 6 C s 97 -1.973941 11 C px + 33 -1.681759 4 C s 52 -1.498017 6 C px + 17 -1.463076 2 C py 96 -1.430450 11 C s + 61 1.131703 7 C px 53 0.815114 6 C py + 60 0.702688 7 C s 35 -0.675581 4 C py + + Vector 71 Occ=0.000000D+00 E= 3.931349D-01 + MO Center= 1.5D-01, -1.1D+00, -4.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272658 1 C s 60 -2.184371 7 C s + 51 1.999889 6 C s 25 1.986733 3 C px + 98 -1.374130 11 C py 69 -1.304908 8 O s + 35 1.269585 4 C py 52 1.253261 6 C px + 61 1.197572 7 C px 53 1.090751 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913628D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.438144 1 C s 53 2.307734 6 C py + 15 -2.286742 2 C s 24 -2.008572 3 C s + 33 1.989208 4 C s 8 1.721056 1 C py + 16 1.682440 2 C px 34 -1.665424 4 C px + 62 -1.641761 7 C py 26 -1.491927 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994340D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.193187 6 C py 6 2.049173 1 C s + 15 -1.900738 2 C s 24 -1.713887 3 C s + 8 1.693749 1 C py 61 1.696213 7 C px + 34 -1.656374 4 C px 33 1.592771 4 C s + 16 1.520995 2 C px 26 -1.346161 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.129477D-01 + MO Center= 2.3D-01, 1.3D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.561668 6 C px 6 -1.396426 1 C s + 33 -1.356371 4 C s 15 1.253839 2 C s + 60 -1.259357 7 C s 7 -1.229349 1 C px + 24 1.221579 3 C s 35 -1.168496 4 C py + 62 1.082516 7 C py 26 0.918681 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01971283 y = -0.01716618 z = 0.07940434 + + moments of inertia (a.u.) + ------------------ + 2479.173852507110 61.796248824907 49.572747079971 + 61.796248824907 1595.298632743862 -47.225967915428 + 49.572747079971 -47.225967915428 3682.880839040009 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.648196 -0.644736 -0.644736 1.937669 + 1 0 1 0 0.243351 -0.400572 -0.400572 1.044495 + 1 0 0 1 -0.751365 -3.243558 -3.243558 5.735751 + + 2 2 0 0 -51.995133 -402.484188 -402.484188 752.973243 + 2 1 1 0 -6.684808 19.231360 19.231360 -45.147527 + 2 1 0 1 -0.175440 14.552765 14.552765 -29.280971 + 2 0 2 0 -44.804073 -661.858184 -661.858184 1278.912294 + 2 0 1 1 -3.009538 -7.245644 -7.245644 11.481749 + 2 0 0 2 -60.315347 -81.710669 -81.710669 103.105991 + + + Parallel integral file used 505 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631993 -4.377290 0.359576 0.000414 -0.000240 0.000223 + 2 C 3.747656 -1.645471 -0.670912 -0.000207 0.000335 -0.000013 + 3 C 1.689198 -5.614903 0.296532 0.000336 0.000200 0.000003 + 4 C 3.890780 -4.242837 -0.224668 -0.000309 -0.000607 0.000078 + 5 C 0.835047 6.572417 -0.557536 0.000182 -0.000153 -0.000705 + 6 C -0.825875 -1.758107 -0.092369 -0.000595 0.000569 -0.000460 + 7 C 1.417033 -0.413979 -0.604542 0.000762 0.000031 -0.000027 + 8 O -5.331487 -1.959056 0.458522 0.000112 0.000096 -0.000220 + 9 O 0.973361 3.517370 2.907243 0.000418 -0.000043 0.000272 + 10 O -3.593792 1.863158 -0.443867 -0.000083 -0.000273 -0.000014 + 11 C -3.408891 -0.697187 0.012491 -0.000092 -0.000010 0.000341 + 12 C 1.050636 4.022785 0.649335 -0.000526 0.000229 -0.000498 + 13 O 1.431872 2.176047 -1.223907 -0.000149 -0.000388 0.000079 + 14 H -5.372537 2.366573 -0.285515 0.000099 0.000037 0.000139 + 15 H -2.363254 -5.397935 0.753148 -0.000180 -0.000037 -0.000027 + 16 H 5.420512 -0.539124 -1.079714 -0.000077 0.000055 0.000077 + 17 H 1.782553 -7.631746 0.645082 -0.000051 -0.000035 -0.000119 + 18 H 5.711161 -5.184155 -0.276447 0.000018 -0.000003 0.000089 + 19 H -0.762226 6.573058 -1.868904 -0.000008 -0.000029 0.000242 + 20 H 0.557056 8.003955 0.898193 -0.000108 0.000168 0.000084 + 21 H 2.543219 7.001135 -1.641464 0.000044 0.000099 0.000458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 16.14 | + ---------------------------------------- + | WALL | 0.07 | 16.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -648.49560128 -2.2D-05 0.00046 0.00011 0.01437 0.04044 1063.8 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39241 -0.00001 + 2 Stretch 1 6 1.41023 0.00031 + 3 Stretch 1 15 1.08370 0.00016 + 4 Stretch 2 4 1.39666 0.00046 + 5 Stretch 2 7 1.39534 -0.00023 + 6 Stretch 2 16 1.08314 -0.00005 + 7 Stretch 3 4 1.40019 -0.00034 + 8 Stretch 3 17 1.08421 0.00001 + 9 Stretch 4 18 1.08482 0.00002 + 10 Stretch 5 12 1.49708 0.00004 + 11 Stretch 5 19 1.09361 -0.00015 + 12 Stretch 5 20 1.09038 0.00019 + 13 Stretch 5 21 1.09433 -0.00018 + 14 Stretch 6 7 1.41000 0.00019 + 15 Stretch 6 11 1.47872 -0.00008 + 16 Stretch 7 13 1.40925 -0.00010 + 17 Stretch 8 11 1.23963 -0.00019 + 18 Stretch 9 12 1.22508 0.00026 + 19 Stretch 10 11 1.37970 -0.00026 + 20 Stretch 10 14 0.98183 -0.00007 + 21 Stretch 12 13 1.40654 0.00008 + 22 Bend 1 3 4 119.65779 0.00004 + 23 Bend 1 3 17 119.94144 -0.00004 + 24 Bend 1 6 7 117.84938 -0.00016 + 25 Bend 1 6 11 115.72351 -0.00002 + 26 Bend 2 4 3 119.90034 0.00004 + 27 Bend 2 4 18 119.72014 -0.00001 + 28 Bend 2 7 6 120.88129 -0.00003 + 29 Bend 2 7 13 116.32388 0.00015 + 30 Bend 3 1 6 121.49244 0.00007 + 31 Bend 3 1 15 121.06103 0.00000 + 32 Bend 3 4 18 120.37902 -0.00003 + 33 Bend 4 2 7 120.21806 0.00004 + 34 Bend 4 2 16 121.42442 0.00002 + 35 Bend 4 3 17 120.40054 -0.00000 + 36 Bend 5 12 9 127.60901 -0.00005 + 37 Bend 5 12 13 109.66045 0.00014 + 38 Bend 6 1 15 117.44620 -0.00007 + 39 Bend 6 7 13 122.68433 -0.00012 + 40 Bend 6 11 8 124.14412 0.00003 + 41 Bend 6 11 10 115.58289 -0.00002 + 42 Bend 7 2 16 118.35728 -0.00007 + 43 Bend 7 6 11 126.42652 0.00018 + 44 Bend 7 13 12 120.73180 0.00019 + 45 Bend 8 11 10 120.27156 -0.00001 + 46 Bend 9 12 13 122.71532 -0.00009 + 47 Bend 11 10 14 108.63234 0.00003 + 48 Bend 12 5 19 109.26096 -0.00004 + 49 Bend 12 5 20 109.57378 0.00002 + 50 Bend 12 5 21 110.33380 -0.00002 + 51 Bend 19 5 20 110.10911 -0.00004 + 52 Bend 19 5 21 107.80344 0.00015 + 53 Bend 20 5 21 109.73766 -0.00007 + 54 Torsion 1 3 4 2 0.16559 -0.00003 + 55 Torsion 1 3 4 18 179.90609 -0.00003 + 56 Torsion 1 6 7 2 0.27070 -0.00003 + 57 Torsion 1 6 7 13 176.30702 -0.00006 + 58 Torsion 1 6 11 8 -0.10035 -0.00009 + 59 Torsion 1 6 11 10 -179.66570 -0.00010 + 60 Torsion 2 4 3 17 179.99413 -0.00004 + 61 Torsion 2 7 6 11 -179.43774 -0.00008 + 62 Torsion 2 7 13 12 -108.33839 0.00003 + 63 Torsion 3 1 6 7 -0.24590 0.00000 + 64 Torsion 3 1 6 11 179.49371 0.00005 + 65 Torsion 3 4 2 7 -0.14039 0.00001 + 66 Torsion 3 4 2 16 -179.95603 0.00001 + 67 Torsion 4 2 7 6 -0.08237 0.00002 + 68 Torsion 4 2 7 13 -176.36069 0.00006 + 69 Torsion 4 3 1 6 0.03105 0.00003 + 70 Torsion 4 3 1 15 179.81759 0.00001 + 71 Torsion 5 12 13 7 -172.96188 0.00004 + 72 Torsion 6 1 3 17 -179.79829 0.00003 + 73 Torsion 6 7 2 16 179.73886 0.00002 + 74 Torsion 6 7 13 12 75.45668 0.00007 + 75 Torsion 6 11 10 14 -178.60824 0.00008 + 76 Torsion 7 2 4 18 -179.88261 0.00001 + 77 Torsion 7 6 1 15 179.96015 0.00002 + 78 Torsion 7 6 11 8 179.61350 -0.00004 + 79 Torsion 7 6 11 10 0.04816 -0.00005 + 80 Torsion 7 13 12 9 8.35837 0.00012 + 81 Torsion 8 11 10 14 1.80829 0.00007 + 82 Torsion 9 12 5 19 -121.59733 -0.00003 + 83 Torsion 9 12 5 20 -0.88166 -0.00009 + 84 Torsion 9 12 5 21 120.04994 -0.00018 + 85 Torsion 11 6 1 15 -0.30025 0.00006 + 86 Torsion 11 6 7 13 -3.40142 -0.00011 + 87 Torsion 13 7 2 16 3.46054 0.00006 + 88 Torsion 13 12 5 19 59.80488 0.00006 + 89 Torsion 13 12 5 20 -179.47945 -0.00001 + 90 Torsion 13 12 5 21 -58.54785 -0.00009 + 91 Torsion 15 1 3 17 -0.01175 0.00002 + 92 Torsion 16 2 4 18 0.30175 0.00001 + 93 Torsion 17 3 4 18 -0.26537 -0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 986.2 + Time prior to 1st pass: 986.2 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.204D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955849923 -1.43D+03 1.07D-04 8.62D-05 1005.3 + d= 0,ls=0.0,diis 2 -648.4956092176 -2.42D-05 2.03D-05 1.72D-06 1011.2 + d= 0,ls=0.0,diis 3 -648.4956092878 -7.03D-08 1.20D-05 3.07D-06 1017.0 + d= 0,ls=0.0,diis 4 -648.4956095973 -3.10D-07 3.66D-06 2.55D-07 1022.7 + + + Total DFT energy = -648.495609597321 + One electron energy = -2427.211935337005 + Coulomb energy = 1086.898105482168 + Exchange-Corr. energy = -86.121858494879 + Nuclear repulsion energy = 777.940078752395 + + Numeric. integr. density = 93.999965693139 + + Total iterative time = 36.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019839D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123359D+00 + MO Center= -1.6D+00, 4.4D-01, -2.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327766 10 O s 83 0.305540 10 O s + 92 0.214428 11 C s 65 0.204007 8 O s + 69 0.187567 8 O s 114 0.183605 13 O s + 110 0.151339 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113863D+00 + MO Center= 4.9D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328878 13 O s 110 0.292382 13 O s + 74 0.218783 9 O s 78 0.212934 9 O s + 101 0.208596 12 C s 87 -0.162995 10 O s + 83 -0.150638 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039710D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352571 13 O s 74 0.350227 9 O s + 78 0.346357 9 O s 110 -0.279446 13 O s + 104 0.218166 12 C pz 73 -0.158558 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030320D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376812 8 O s 65 0.350869 8 O s + 87 -0.351777 10 O s 83 -0.297067 10 O s + 94 -0.185038 11 C py 64 -0.160747 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822052D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201588 6 C s 2 0.179756 1 C s + 56 0.172227 7 C s 11 0.169228 2 C s + 20 0.167155 3 C s 29 0.167822 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921191D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227672 4 C s 47 -0.224428 6 C s + 20 0.166028 3 C s 33 0.162780 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859261D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195035 1 C s 11 -0.190121 2 C s + 38 0.182992 5 C s 42 0.163927 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512525D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262307 5 C s 42 0.240651 5 C s + 20 -0.184525 3 C s 11 0.155052 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837172D-01 + MO Center= -2.1D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208910 11 C s 29 0.192632 4 C s + 96 0.172278 11 C s 84 0.168045 10 O px + 85 -0.165307 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474659D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259193 13 O py 20 -0.173691 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135023D-01 + MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218346 7 C px 85 -0.184252 10 O py + 48 -0.168974 6 C px 11 0.152007 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916245D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195573 13 O py 85 0.187669 10 O py + 58 0.185555 7 C py 94 -0.174705 11 C py + 48 -0.155153 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324341D-01 + MO Center= 1.3D-01, -1.1D+00, -8.7D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197683 11 C py 22 -0.194125 3 C py + 13 0.185610 2 C py 85 0.186377 10 O py + 124 0.161053 17 H s 6 -0.152019 1 C s + 48 -0.151015 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099877D-01 + MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212482 8 O s 30 0.194736 4 C px + 57 -0.190572 7 C px 111 -0.168769 13 O px + 4 -0.164136 1 C py 12 0.157881 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.984311D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289583 12 C py 41 0.217776 5 C pz + 76 0.209538 9 O py 40 -0.198430 5 C py + 105 0.172001 12 C s 101 0.166933 12 C s + 78 -0.165629 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863883D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205135 4 C px 51 0.163942 6 C s + 85 -0.159194 10 O py 126 0.159925 18 H s + 97 -0.158519 11 C px 31 -0.151651 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734964D-01 + MO Center= 3.1D-01, 5.9D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.269748 9 O s 77 0.234760 9 O pz + 113 -0.216640 13 O pz 51 0.161657 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709981D-01 + MO Center= -8.8D-01, -5.2D-01, 7.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249141 8 O s 84 0.226613 10 O px + 66 -0.200552 8 O px 87 0.192884 10 O s + 67 -0.184373 8 O py 31 -0.162698 4 C py + 65 0.152886 8 O s 92 -0.150636 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599411D-01 + MO Center= -1.8D-01, 1.1D+00, 4.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.227002 5 C px 102 0.203520 12 C px + 69 0.162625 8 O s 75 0.161333 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538078D-01 + MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.287776 11 C pz 86 0.267664 10 O pz + 68 0.251781 8 O pz 90 0.170095 10 O pz + 99 0.160696 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502603D-01 + MO Center= 5.9D-01, -8.9D-01, -3.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232628 1 C py 12 0.226686 2 C px + 13 0.192149 2 C py 122 0.192918 16 H s + 3 0.173913 1 C px 49 -0.169354 6 C py + 120 -0.169713 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.180719D-01 + MO Center= 4.4D-01, 2.7D+00, 5.4D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328403 5 C pz 130 0.259059 20 H s + 131 0.211027 20 H s 40 0.208021 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090209D-01 + MO Center= 4.4D-01, 4.8D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277247 9 O pz 104 -0.199752 12 C pz + 113 0.190131 13 O pz 22 0.179669 3 C py + 81 0.154955 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036639D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280086 10 O px 66 0.274629 8 O px + 53 -0.180263 6 C py 87 0.177700 10 O s + 85 0.175967 10 O py 97 0.169883 11 C px + 70 0.166083 8 O px 93 -0.158576 11 C px + 88 0.152262 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937455D-01 + MO Center= 7.4D-01, 3.9D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247708 13 O px 39 -0.236432 5 C px + 21 -0.222299 3 C px 30 0.203558 4 C px + 3 0.191396 1 C px 115 0.151356 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.829662D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215996 4 C py 4 0.195047 1 C py + 22 -0.189668 3 C py 23 0.168621 3 C pz + 13 -0.164725 2 C py 14 0.165330 2 C pz + 124 0.159497 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690988D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295304 9 O px 102 0.197931 12 C px + 79 0.187178 9 O px 57 -0.184212 7 C px + 30 -0.169979 4 C px 3 -0.163985 1 C px + 21 0.163813 3 C px 39 -0.155326 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639992D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276369 13 O pz 117 0.190125 13 O pz + 32 -0.186156 4 C pz 5 -0.185200 1 C pz + 112 -0.169133 13 O py 49 -0.153967 6 C py + 77 0.153841 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252367D-01 + MO Center= -1.8D+00, 1.3D-01, -4.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.440936 10 O pz 68 -0.377952 8 O pz + 90 0.346203 10 O pz 72 -0.266776 8 O pz + 111 0.180835 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.126203D-01 + MO Center= 4.1D-01, 8.4D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.450032 13 O px 75 -0.346719 9 O px + 115 0.333468 13 O px 79 -0.246604 9 O px + 86 -0.187557 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885269D-01 + MO Center= -1.8D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.444686 8 O py 71 0.293603 8 O py + 66 -0.282325 8 O px 76 -0.254747 9 O py + 51 0.252025 6 C s 85 0.211131 10 O py + 98 0.204924 11 C py 89 0.202628 10 O py + 52 -0.176592 6 C px 87 -0.176106 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845059D-01 + MO Center= -6.6D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494090 9 O py 80 0.320614 9 O py + 67 0.226261 8 O py 42 -0.205843 5 C s + 114 0.191144 13 O s 107 0.157295 12 C py + 71 0.152542 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736533D-01 + MO Center= 4.0D-01, -1.4D+00, -4.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.318340 6 C pz 32 0.290377 4 C pz + 14 0.242889 2 C pz 5 -0.234179 1 C pz + 54 -0.234141 6 C pz 68 0.220765 8 O pz + 36 0.206360 4 C pz 18 0.169736 2 C pz + 72 0.162066 8 O pz 9 -0.152264 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610396D-01 + MO Center= 7.5D-01, -9.1D-01, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292574 3 C pz 59 -0.287606 7 C pz + 113 0.246073 13 O pz 14 -0.219800 2 C pz + 27 0.211907 3 C pz 117 0.201411 13 O pz + 5 0.194251 1 C pz 63 -0.174063 7 C pz + 18 -0.167303 2 C pz 76 0.153581 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.458852D-02 + MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332942 11 C pz 36 0.319172 4 C pz + 54 0.283022 6 C pz 32 0.276286 4 C pz + 68 -0.276771 8 O pz 72 -0.266589 8 O pz + 9 -0.251020 1 C pz 99 0.247330 11 C pz + 59 -0.231033 7 C pz 63 -0.226117 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.918505D-02 + MO Center= 8.0D-01, -7.7D-01, 5.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385014 2 C pz 9 0.378177 1 C pz + 27 -0.348833 3 C pz 63 -0.315212 7 C pz + 59 -0.296041 7 C pz 14 0.291411 2 C pz + 5 0.286298 1 C pz 102 0.264814 12 C px + 23 -0.261404 3 C pz 106 0.235017 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.012966D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497436 12 C px 106 0.416561 12 C px + 79 -0.351786 9 O px 75 -0.347741 9 O px + 129 0.319370 19 H s 133 -0.298989 21 H s + 15 0.216806 2 C s 27 0.214425 3 C pz + 63 0.214010 7 C pz 111 -0.203379 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.932764D-02 + MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452498 4 C pz 95 -0.448354 11 C pz + 99 -0.431999 11 C pz 27 -0.330055 3 C pz + 54 0.316609 6 C pz 18 -0.309909 2 C pz + 32 0.290635 4 C pz 72 0.276567 8 O pz + 50 0.259709 6 C pz 68 0.254277 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.907803D-02 + MO Center= -2.5D+00, 1.1D+00, -1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327016 14 H s 87 -0.826294 10 O s + 96 0.506528 11 C s 52 0.438292 6 C px + 88 0.439798 10 O px 60 -0.376128 7 C s + 42 -0.360202 5 C s 129 0.354182 19 H s + 51 -0.277591 6 C s 84 0.274198 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.469891D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967951 18 H s 123 0.826490 16 H s + 33 -0.803759 4 C s 125 0.739406 17 H s + 24 -0.665745 3 C s 42 0.550228 5 C s + 121 0.498605 15 H s 15 -0.482020 2 C s + 114 0.457099 13 O s 6 -0.438977 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109119D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.119348 5 C s 133 -1.139139 21 H s + 131 -0.979018 20 H s 129 -0.811588 19 H s + 105 -0.645503 12 C s 114 0.454090 13 O s + 123 -0.401093 16 H s 125 -0.402595 17 H s + 119 0.353858 14 H s 127 -0.318467 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282535D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.029387 17 H s 133 -0.790920 21 H s + 129 -0.754128 19 H s 24 -0.716424 3 C s + 45 -0.709488 5 C pz 114 -0.581962 13 O s + 131 0.556984 20 H s 26 0.495689 3 C py + 42 0.490123 5 C s 127 0.460792 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407587D-01 + MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.264356 16 H s 24 1.002379 3 C s + 121 -0.954984 15 H s 15 -0.917284 2 C s + 125 -0.843911 17 H s 33 -0.654185 4 C s + 127 0.630332 18 H s 6 0.600121 1 C s + 7 -0.586612 1 C px 129 -0.536359 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.503401D-01 + MO Center= 4.5D-01, -8.0D-01, -3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.741901 12 C s 131 -0.570009 20 H s + 54 0.521891 6 C pz 127 -0.484372 18 H s + 33 0.481606 4 C s 9 -0.479120 1 C pz + 44 0.445628 5 C py 27 0.428027 3 C pz + 36 -0.396751 4 C pz 18 0.373306 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595194D-01 + MO Center= 6.3D-01, 1.4D+00, 6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.366479 20 H s 6 -0.772676 1 C s + 133 -0.758725 21 H s 127 -0.749153 18 H s + 121 0.700624 15 H s 44 -0.647074 5 C py + 45 -0.627893 5 C pz 96 0.628124 11 C s + 15 -0.558761 2 C s 33 0.519731 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.671946D-01 + MO Center= 1.7D+00, -9.5D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.404632 18 H s 123 -1.083334 16 H s + 129 0.977376 19 H s 16 0.949033 2 C px + 34 -0.922982 4 C px 33 -0.867453 4 C s + 43 0.802742 5 C px 6 0.785546 1 C s + 125 -0.733918 17 H s 133 -0.715502 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728278D-01 + MO Center= 7.9D-01, 1.9D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.216732 19 H s 133 -1.065817 21 H s + 43 0.969091 5 C px 123 0.885878 16 H s + 127 -0.658490 18 H s 16 -0.652985 2 C px + 125 0.577828 17 H s 105 0.556556 12 C s + 44 0.546367 5 C py 62 0.534475 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834835D-01 + MO Center= -3.4D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.447432 15 H s 125 -1.124016 17 H s + 15 -1.059253 2 C s 60 1.000736 7 C s + 105 0.974431 12 C s 24 0.909173 3 C s + 8 0.786842 1 C py 26 -0.771882 3 C py + 7 0.699964 1 C px 35 0.671646 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.150499D-01 + MO Center= -1.1D+00, -1.2D-01, -4.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.067642 11 C s 6 1.219271 1 C s + 105 0.980497 12 C s 52 0.864920 6 C px + 33 -0.805330 4 C s 121 -0.762050 15 H s + 51 -0.642526 6 C s 89 0.612316 10 O py + 87 -0.562671 10 O s 25 0.509189 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285016D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.045928 12 C s 42 -1.335444 5 C s + 44 1.044720 5 C py 96 -0.853519 11 C s + 24 -0.847255 3 C s 45 -0.750381 5 C pz + 107 0.729845 12 C py 15 0.575874 2 C s + 60 -0.561054 7 C s 116 -0.522294 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401550D-01 + MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168417 7 C s 33 -1.051573 4 C s + 51 -1.007735 6 C s 16 0.982710 2 C px + 26 0.957975 3 C py 125 0.840353 17 H s + 62 -0.714547 7 C py 17 -0.685845 2 C py + 98 -0.676285 11 C py 69 -0.622031 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691708D-01 + MO Center= 4.2D-01, 1.1D+00, 7.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.540232 12 C py 42 1.424710 5 C s + 44 -0.996433 5 C py 6 -0.763428 1 C s + 53 -0.753794 6 C py 24 -0.709457 3 C s + 78 -0.707966 9 O s 8 -0.672785 1 C py + 45 0.617202 5 C pz 123 -0.607532 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806393D-01 + MO Center= 3.3D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.981596 4 C s 6 -1.465014 1 C s + 25 -1.396215 3 C px 96 1.114013 11 C s + 17 1.007434 2 C py 34 -0.973333 4 C px + 69 -0.871961 8 O s 97 -0.848130 11 C px + 51 0.804630 6 C s 7 -0.628627 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124655D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.303682 3 C s 108 1.513288 12 C pz + 78 -1.323923 9 O s 7 -1.276453 1 C px + 53 1.111631 6 C py 8 1.095450 1 C py + 26 1.005792 3 C py 34 0.907598 4 C px + 35 0.906345 4 C py 60 -0.860407 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161898D-01 + MO Center= 7.1D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501343 2 C s 35 -1.532316 4 C py + 6 1.221654 1 C s 97 -1.167724 11 C px + 24 -1.124054 3 C s 16 -1.017370 2 C px + 61 -1.013069 7 C px 52 -0.959201 6 C px + 51 -0.936902 6 C s 8 0.928719 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.373014D-01 + MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.180611 7 C s 108 1.937425 12 C pz + 53 -1.512960 6 C py 8 -1.495678 1 C py + 51 1.443877 6 C s 78 -1.317801 9 O s + 6 -1.080317 1 C s 24 -1.008514 3 C s + 116 0.903892 13 O py 17 -0.854652 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593047D-01 + MO Center= -3.3D-01, -7.1D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.926555 6 C s 97 -1.979829 11 C px + 33 -1.681796 4 C s 52 -1.496758 6 C px + 17 -1.460523 2 C py 96 -1.430345 11 C s + 61 1.132376 7 C px 53 0.826190 6 C py + 60 0.687878 7 C s 35 -0.675098 4 C py + + Vector 71 Occ=0.000000D+00 E= 3.931527D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272493 1 C s 60 -2.186028 7 C s + 51 1.994739 6 C s 25 1.984684 3 C px + 98 -1.371772 11 C py 69 -1.302455 8 O s + 35 1.272118 4 C py 52 1.256841 6 C px + 61 1.194441 7 C px 53 1.088798 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913226D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.445612 1 C s 53 2.320400 6 C py + 15 -2.290195 2 C s 24 -2.012525 3 C s + 33 1.992256 4 C s 8 1.731608 1 C py + 16 1.687207 2 C px 34 -1.671497 4 C px + 62 -1.642043 7 C py 26 -1.494721 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993806D-01 + MO Center= 3.3D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.185742 6 C py 6 2.032328 1 C s + 15 -1.880566 2 C s 8 1.690069 1 C py + 24 -1.696783 3 C s 61 1.696962 7 C px + 34 -1.647693 4 C px 33 1.575731 4 C s + 16 1.510987 2 C px 26 -1.333999 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127649D-01 + MO Center= 2.4D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.551571 6 C px 6 -1.401228 1 C s + 33 -1.358405 4 C s 15 1.261280 2 C s + 60 -1.252115 7 C s 7 -1.221802 1 C px + 24 1.223440 3 C s 35 -1.158605 4 C py + 62 1.083988 7 C py 26 0.920477 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01943607 y = -0.01711535 z = 0.07924612 + + moments of inertia (a.u.) + ------------------ + 2478.240219561410 62.320506637527 49.255714641014 + 62.320506637527 1595.694932285403 -46.990397681829 + 49.255714641014 -46.990397681829 3681.094040654606 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.648556 -0.656096 -0.656096 1.960749 + 1 0 1 0 0.242345 -0.403141 -0.403141 1.048628 + 1 0 0 1 -0.753093 -3.237271 -3.237271 5.721448 + + 2 2 0 0 -52.001706 -402.425634 -402.425634 752.849563 + 2 1 1 0 -6.679629 19.377359 19.377359 -45.434347 + 2 1 0 1 -0.158489 14.479862 14.479862 -29.118214 + 2 0 2 0 -44.800246 -661.437077 -661.437077 1278.073909 + 2 0 1 1 -3.005086 -7.184096 -7.184096 11.363105 + 2 0 0 2 -60.314612 -81.875530 -81.875530 103.436449 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-1.0D-05 hess= 2.2D-06 energy= -648.495610 mode=downhill + new step= 2.42 predicted energy= -648.495614 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33384025 -2.31458702 0.19799623 + 2 C 6.0000 1.98250989 -0.87186182 -0.36287402 + 3 C 6.0000 0.89427145 -2.96957498 0.16228005 + 4 C 6.0000 2.05848446 -2.24469018 -0.12283205 + 5 C 6.0000 0.44070566 3.47643882 -0.28790544 + 6 C 6.0000 -0.43607353 -0.92977005 -0.04622148 + 7 C 6.0000 0.74948993 -0.21855172 -0.32233853 + 8 O 8.0000 -2.82080026 -1.03217133 0.24551797 + 9 O 8.0000 0.51446738 1.85552490 1.54120947 + 10 O 8.0000 -1.90124719 0.98590100 -0.25107730 + 11 C 6.0000 -1.80260878 -0.36726924 0.00337447 + 12 C 6.0000 0.55720438 2.12606577 0.34773381 + 13 O 8.0000 0.76021146 1.15257976 -0.64652383 + 14 H 1.0000 -2.84375617 1.25160696 -0.17183391 + 15 H 1.0000 -1.24957782 -2.85277915 0.41115918 + 16 H 1.0000 2.86742225 -0.28751468 -0.58454954 + 17 H 1.0000 0.94487586 -4.03602664 0.35135239 + 18 H 1.0000 3.02156582 -2.74303878 -0.15381765 + 19 H 1.0000 -0.40587451 3.47721625 -0.98088029 + 20 H 1.0000 0.29588931 4.23281233 0.48323595 + 21 H 1.0000 1.34228877 3.70391871 -0.86592125 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.9938270629 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9931766962 1.0545937744 5.7013668374 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1023.1 + Time prior to 1st pass: 1023.1 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.205D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955645494 -1.43D+03 1.51D-04 1.73D-04 1041.7 + d= 0,ls=0.0,diis 2 -648.4956132079 -4.87D-05 3.00D-05 3.47D-06 1047.4 + d= 0,ls=0.0,diis 3 -648.4956131916 1.63D-08 1.77D-05 7.71D-06 1053.2 + d= 0,ls=0.0,diis 4 -648.4956139808 -7.89D-07 4.45D-06 4.24D-07 1058.9 + + + Total DFT energy = -648.495613980817 + One electron energy = -2427.316975805034 + Coulomb energy = 1086.949410273584 + Exchange-Corr. energy = -86.121875512222 + Nuclear repulsion energy = 777.993827062855 + + Numeric. integr. density = 93.999968012864 + + Total iterative time = 35.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019836D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123260D+00 + MO Center= -1.5D+00, 4.6D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324271 10 O s 83 0.302299 10 O s + 92 0.212155 11 C s 65 0.201884 8 O s + 114 0.190023 13 O s 69 0.185892 8 O s + 110 0.157046 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114033D+00 + MO Center= 3.5D-03, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324957 13 O s 110 0.289141 13 O s + 74 0.216982 9 O s 78 0.210994 9 O s + 101 0.206685 12 C s 87 -0.169393 10 O s + 83 -0.156565 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039982D+00 + MO Center= 5.9D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352997 13 O s 74 0.350122 9 O s + 78 0.346174 9 O s 110 -0.279751 13 O s + 104 0.218338 12 C pz 73 -0.158512 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030141D+00 + MO Center= -2.3D+00, -2.1D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376784 8 O s 65 0.350809 8 O s + 87 -0.352157 10 O s 83 -0.297375 10 O s + 94 -0.184703 11 C py 64 -0.160717 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822574D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201747 6 C s 2 0.179819 1 C s + 56 0.172204 7 C s 11 0.169177 2 C s + 20 0.167054 3 C s 29 0.167780 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921533D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228030 4 C s 47 -0.224879 6 C s + 20 0.165523 3 C s 33 0.162932 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859838D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194990 1 C s 11 -0.189671 2 C s + 38 0.183340 5 C s 42 0.164168 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512229D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262253 5 C s 42 0.240578 5 C s + 20 -0.184580 3 C s 11 0.154885 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836683D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208712 11 C s 29 0.192667 4 C s + 96 0.172177 11 C s 84 0.167576 10 O px + 85 -0.164508 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474837D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258720 13 O py 20 -0.173899 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134676D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217960 7 C px 85 -0.183010 10 O py + 48 -0.170170 6 C px 11 0.151887 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916236D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195057 13 O py 85 0.188631 10 O py + 58 0.184993 7 C py 94 -0.175092 11 C py + 48 -0.153896 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.323910D-01 + MO Center= 1.3D-01, -1.0D+00, -9.1D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197605 11 C py 22 -0.194165 3 C py + 13 0.185472 2 C py 85 0.186240 10 O py + 124 0.161059 17 H s 6 -0.151633 1 C s + 48 -0.151019 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100278D-01 + MO Center= 2.7D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212094 8 O s 30 0.194730 4 C px + 57 -0.190617 7 C px 111 -0.169051 13 O px + 4 -0.164315 1 C py 12 0.157808 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985019D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289469 12 C py 41 0.217592 5 C pz + 76 0.209974 9 O py 40 -0.198618 5 C py + 105 0.171965 12 C s 101 0.166902 12 C s + 78 -0.165593 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863913D-01 + MO Center= 4.6D-01, -2.9D-01, -5.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204434 4 C px 51 0.162994 6 C s + 85 -0.159064 10 O py 126 0.159766 18 H s + 97 -0.158405 11 C px 31 -0.151864 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.735389D-01 + MO Center= 3.4D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.273924 9 O s 77 0.238681 9 O pz + 113 -0.218673 13 O pz 51 0.161725 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710078D-01 + MO Center= -9.0D-01, -5.6D-01, 6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251115 8 O s 84 0.231156 10 O px + 66 -0.200626 8 O px 87 0.196036 10 O s + 67 -0.186123 8 O py 31 -0.163273 4 C py + 65 0.153856 8 O s 92 -0.151521 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599196D-01 + MO Center= -1.8D-01, 1.1D+00, 4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.225566 5 C px 102 0.203709 12 C px + 69 0.163119 8 O s 75 0.161905 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.537330D-01 + MO Center= -1.2D+00, 3.5D-02, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.286219 11 C pz 86 0.266065 10 O pz + 68 0.251019 8 O pz 90 0.169103 10 O pz + 99 0.160032 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503048D-01 + MO Center= 5.8D-01, -8.7D-01, -3.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231556 1 C py 12 0.224844 2 C px + 13 0.191559 2 C py 122 0.191884 16 H s + 3 0.172619 1 C px 49 -0.169649 6 C py + 120 -0.168913 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181774D-01 + MO Center= 4.4D-01, 2.7D+00, 1.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329281 5 C pz 130 0.259044 20 H s + 131 0.210935 20 H s 40 0.206953 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090283D-01 + MO Center= 4.4D-01, 4.3D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276622 9 O pz 104 -0.199523 12 C pz + 113 0.190893 13 O pz 22 0.180300 3 C py + 81 0.154567 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036007D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280348 10 O px 66 0.275348 8 O px + 53 -0.180468 6 C py 87 0.178208 10 O s + 85 0.176769 10 O py 97 0.170936 11 C px + 70 0.166551 8 O px 93 -0.157937 11 C px + 88 0.152308 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937502D-01 + MO Center= 7.4D-01, 4.2D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247983 13 O px 39 -0.238630 5 C px + 21 -0.221085 3 C px 30 0.201926 4 C px + 3 0.189994 1 C px 115 0.151549 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.831325D-01 + MO Center= 6.4D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216463 4 C py 4 0.194774 1 C py + 22 -0.189639 3 C py 23 0.168893 3 C pz + 13 -0.164913 2 C py 14 0.165325 2 C pz + 124 0.159681 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691541D-01 + MO Center= 2.6D-01, 2.9D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295056 9 O px 102 0.197267 12 C px + 79 0.187092 9 O px 57 -0.184688 7 C px + 30 -0.170687 4 C px 3 -0.164277 1 C px + 21 0.164515 3 C px 39 -0.155809 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.640290D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275614 13 O pz 117 0.189546 13 O pz + 32 -0.186841 4 C pz 5 -0.185806 1 C pz + 112 -0.169481 13 O py 49 -0.154048 6 C py + 77 0.153599 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251790D-01 + MO Center= -1.8D+00, 1.3D-01, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.440310 10 O pz 68 -0.377221 8 O pz + 90 0.345668 10 O pz 72 -0.266286 8 O pz + 111 0.181760 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.127889D-01 + MO Center= 4.1D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.449151 13 O px 75 -0.346090 9 O px + 115 0.332763 13 O px 79 -0.246128 9 O px + 86 -0.188365 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885114D-01 + MO Center= -1.8D+00, -2.2D-01, 3.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.441410 8 O py 71 0.291412 8 O py + 66 -0.279827 8 O px 76 -0.261735 9 O py + 51 0.250731 6 C s 85 0.209469 10 O py + 98 0.203521 11 C py 89 0.201051 10 O py + 52 -0.175127 6 C px 87 -0.174600 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845532D-01 + MO Center= -1.0D-01, 1.0D+00, 7.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.490427 9 O py 80 0.318278 9 O py + 67 0.232698 8 O py 42 -0.204767 5 C s + 114 0.189173 13 O s 71 0.156854 8 O py + 107 0.155680 12 C py 66 -0.151801 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.737110D-01 + MO Center= 4.0D-01, -1.4D+00, -3.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317889 6 C pz 32 0.290037 4 C pz + 14 0.242686 2 C pz 5 -0.233892 1 C pz + 54 -0.233589 6 C pz 68 0.220747 8 O pz + 36 0.206066 4 C pz 18 0.169609 2 C pz + 72 0.162032 8 O pz 9 -0.151945 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610194D-01 + MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292726 3 C pz 59 -0.287939 7 C pz + 113 0.245529 13 O pz 14 -0.219416 2 C pz + 27 0.212029 3 C pz 117 0.200835 13 O pz + 5 0.194126 1 C pz 63 -0.174142 7 C pz + 18 -0.167210 2 C pz 76 0.151135 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.461562D-02 + MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332817 11 C pz 36 0.318533 4 C pz + 54 0.282474 6 C pz 32 0.275773 4 C pz + 68 -0.276665 8 O pz 72 -0.266428 8 O pz + 9 -0.250748 1 C pz 99 0.247305 11 C pz + 59 -0.231483 7 C pz 63 -0.226389 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.927562D-02 + MO Center= 8.0D-01, -7.7D-01, 5.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.384756 2 C pz 9 0.378158 1 C pz + 27 -0.348523 3 C pz 63 -0.314430 7 C pz + 59 -0.295542 7 C pz 14 0.291264 2 C pz + 5 0.286283 1 C pz 102 0.264820 12 C px + 23 -0.261197 3 C pz 106 0.235098 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.967853D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497123 12 C px 106 0.416479 12 C px + 79 -0.351711 9 O px 75 -0.347636 9 O px + 129 0.320245 19 H s 133 -0.298237 21 H s + 15 0.216469 2 C s 27 0.214656 3 C pz + 63 0.214713 7 C pz 111 -0.203413 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.930612D-02 + MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452087 4 C pz 95 -0.447617 11 C pz + 99 -0.431499 11 C pz 27 -0.329139 3 C pz + 54 0.317322 6 C pz 18 -0.310534 2 C pz + 32 0.290435 4 C pz 72 0.276143 8 O pz + 50 0.259832 6 C pz 68 0.253934 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.898107D-02 + MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326474 14 H s 87 -0.826027 10 O s + 96 0.506739 11 C s 52 0.438662 6 C px + 88 0.439798 10 O px 60 -0.375511 7 C s + 42 -0.360546 5 C s 129 0.354909 19 H s + 51 -0.278120 6 C s 84 0.274354 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.471258D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.968780 18 H s 123 0.827010 16 H s + 33 -0.804420 4 C s 125 0.740391 17 H s + 24 -0.666202 3 C s 42 0.548049 5 C s + 121 0.499039 15 H s 15 -0.482072 2 C s + 114 0.456027 13 O s 6 -0.439799 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109576D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.118717 5 C s 133 -1.140399 21 H s + 131 -0.977860 20 H s 129 -0.810759 19 H s + 105 -0.646490 12 C s 114 0.454532 13 O s + 123 -0.400219 16 H s 125 -0.401487 17 H s + 119 0.353637 14 H s 127 -0.318161 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282879D-01 + MO Center= 7.5D-01, 2.2D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.027177 17 H s 133 -0.789729 21 H s + 129 -0.753932 19 H s 24 -0.713647 3 C s + 45 -0.708469 5 C pz 114 -0.583585 13 O s + 131 0.553230 20 H s 26 0.495506 3 C py + 42 0.489951 5 C s 127 0.461307 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407037D-01 + MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.264908 16 H s 24 1.004199 3 C s + 121 -0.956199 15 H s 15 -0.916440 2 C s + 125 -0.845853 17 H s 33 -0.652685 4 C s + 127 0.629880 18 H s 6 0.599732 1 C s + 7 -0.587946 1 C px 129 -0.531381 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.504468D-01 + MO Center= 4.5D-01, -7.5D-01, -2.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.743948 12 C s 131 -0.600671 20 H s + 54 0.519866 6 C pz 33 0.482086 4 C s + 127 -0.481432 18 H s 9 -0.477100 1 C pz + 44 0.456556 5 C py 27 0.425564 3 C pz + 36 -0.395279 4 C pz 18 0.371461 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595592D-01 + MO Center= 6.4D-01, 1.3D+00, 6.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.355646 20 H s 6 -0.778322 1 C s + 133 -0.765696 21 H s 127 -0.755927 18 H s + 121 0.702847 15 H s 44 -0.633744 5 C py + 96 0.631024 11 C s 45 -0.627127 5 C pz + 15 -0.570871 2 C s 33 0.527153 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672290D-01 + MO Center= 1.7D+00, -5.6D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.397591 18 H s 123 -1.072101 16 H s + 129 0.991337 19 H s 16 0.941375 2 C px + 34 -0.917494 4 C px 33 -0.860557 4 C s + 43 0.812606 5 C px 6 0.779765 1 C s + 125 -0.732205 17 H s 133 -0.725921 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728546D-01 + MO Center= 8.0D-01, 1.8D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.204345 19 H s 133 -1.048900 21 H s + 43 0.955590 5 C px 123 0.892206 16 H s + 127 -0.672448 18 H s 16 -0.665896 2 C px + 125 0.600022 17 H s 105 0.554826 12 C s + 44 0.546884 5 C py 62 0.545915 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.835293D-01 + MO Center= -2.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.439801 15 H s 125 -1.113192 17 H s + 15 -1.060082 2 C s 60 0.997705 7 C s + 105 0.982705 12 C s 24 0.907998 3 C s + 8 0.784103 1 C py 26 -0.763328 3 C py + 7 0.694323 1 C px 35 0.669801 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.148328D-01 + MO Center= -1.1D+00, -1.2D-01, -6.5D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.062601 11 C s 6 1.222000 1 C s + 105 0.976339 12 C s 52 0.867379 6 C px + 33 -0.801919 4 C s 121 -0.762005 15 H s + 51 -0.638801 6 C s 89 0.612215 10 O py + 87 -0.563253 10 O s 25 0.508755 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283310D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.049471 12 C s 42 -1.333777 5 C s + 44 1.044102 5 C py 24 -0.847087 3 C s + 96 -0.848534 11 C s 45 -0.747928 5 C pz + 107 0.726405 12 C py 15 0.573896 2 C s + 60 -0.562518 7 C s 116 -0.523753 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401974D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.162630 7 C s 33 -1.058519 4 C s + 51 -1.010180 6 C s 16 0.982323 2 C px + 26 0.958535 3 C py 125 0.840361 17 H s + 62 -0.714632 7 C py 17 -0.689610 2 C py + 98 -0.673697 11 C py 69 -0.623916 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690636D-01 + MO Center= 4.2D-01, 1.1D+00, 7.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.544483 12 C py 42 1.429499 5 C s + 44 -1.000769 5 C py 6 -0.759947 1 C s + 53 -0.751358 6 C py 78 -0.710802 9 O s + 24 -0.700208 3 C s 8 -0.671595 1 C py + 45 0.617337 5 C pz 123 -0.606679 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806471D-01 + MO Center= 2.9D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982662 4 C s 6 -1.464783 1 C s + 25 -1.397019 3 C px 96 1.114373 11 C s + 17 1.004995 2 C py 34 -0.977392 4 C px + 69 -0.875299 8 O s 97 -0.852011 11 C px + 51 0.804190 6 C s 7 -0.623421 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124287D-01 + MO Center= 5.8D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.289180 3 C s 108 1.521526 12 C pz + 78 -1.330507 9 O s 7 -1.268362 1 C px + 53 1.122195 6 C py 8 1.109717 1 C py + 26 0.997503 3 C py 34 0.905066 4 C px + 35 0.884165 4 C py 60 -0.874335 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160711D-01 + MO Center= 7.3D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.511011 2 C s 35 -1.544238 4 C py + 6 1.226583 1 C s 24 -1.160312 3 C s + 97 -1.153384 11 C px 16 -1.011878 2 C px + 61 -1.012289 7 C px 52 -0.954885 6 C px + 51 -0.933665 6 C s 8 0.907976 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372770D-01 + MO Center= 3.9D-01, 3.5D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.186404 7 C s 108 1.935834 12 C pz + 53 -1.510209 6 C py 8 -1.498721 1 C py + 51 1.459615 6 C s 78 -1.316371 9 O s + 6 -1.087164 1 C s 24 -1.002630 3 C s + 116 0.901968 13 O py 17 -0.859790 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594405D-01 + MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.925235 6 C s 97 -1.987872 11 C px + 33 -1.681968 4 C s 52 -1.494869 6 C px + 17 -1.456901 2 C py 96 -1.430175 11 C s + 61 1.133382 7 C px 53 0.841412 6 C py + 35 -0.674243 4 C py 60 0.667194 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.931784D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272029 1 C s 60 -2.188296 7 C s + 25 1.981732 3 C px 51 1.987442 6 C s + 98 -1.368237 11 C py 69 -1.298900 8 O s + 35 1.276048 4 C py 52 1.261822 6 C px + 61 1.189811 7 C px 53 1.085790 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.912663D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.456259 1 C s 53 2.338607 6 C py + 15 -2.295151 2 C s 24 -2.018108 3 C s + 33 1.996505 4 C s 8 1.746803 1 C py + 16 1.694123 2 C px 34 -1.680242 4 C px + 62 -1.642251 7 C py 26 -1.498692 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993065D-01 + MO Center= 3.3D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.174473 6 C py 6 2.007370 1 C s + 15 -1.851044 2 C s 61 1.697959 7 C px + 8 1.684281 1 C py 24 -1.671616 3 C s + 34 -1.634740 4 C px 33 1.550589 4 C s + 16 1.496338 2 C px 26 -1.316092 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125034D-01 + MO Center= 2.5D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 -1.537503 6 C px 6 1.409204 1 C s + 33 1.362269 4 C s 15 -1.272872 2 C s + 60 1.242608 7 C s 24 -1.227022 3 C s + 7 1.211066 1 C px 35 1.144097 4 C py + 62 -1.086747 7 C py 26 -0.923781 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01904724 y = -0.01704183 z = 0.07902419 + + moments of inertia (a.u.) + ------------------ + 2476.921906442780 63.046804562544 48.802377498863 + 63.046804562544 1596.274278502167 -46.660019673593 + 48.802377498863 -46.660019673593 3678.551389861276 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.649177 -0.672000 -0.672000 1.993177 + 1 0 1 0 0.241306 -0.406644 -0.406644 1.054594 + 1 0 0 1 -0.755590 -3.228479 -3.228479 5.701367 + + 2 2 0 0 -52.009547 -402.342103 -402.342103 752.674659 + 2 1 1 0 -6.670689 19.580512 19.580512 -45.831714 + 2 1 0 1 -0.134952 14.375311 14.375311 -28.885573 + 2 0 2 0 -44.798973 -660.839034 -660.839034 1276.879094 + 2 0 1 1 -2.998378 -7.097636 -7.097636 11.196893 + 2 0 0 2 -60.313544 -82.113833 -82.113833 103.914121 + + + Parallel integral file used 505 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.630867 -4.373935 0.374159 0.000017 -0.000224 0.000288 + 2 C 3.746400 -1.647580 -0.685732 0.000040 -0.000489 -0.000083 + 3 C 1.689928 -5.611683 0.306665 0.000051 0.000199 0.000030 + 4 C 3.889972 -4.241849 -0.232119 -0.000072 0.000174 -0.000045 + 5 C 0.832813 6.569517 -0.544062 -0.000147 -0.000062 0.000132 + 6 C -0.824059 -1.757011 -0.087346 -0.000238 -0.000395 -0.000001 + 7 C 1.416331 -0.413003 -0.609131 -0.000223 0.000648 -0.000050 + 8 O -5.330540 -1.950521 0.463962 -0.000285 0.000038 -0.000061 + 9 O 0.972202 3.506434 2.912464 0.000398 0.000233 -0.000550 + 10 O -3.592836 1.863083 -0.474467 0.000145 -0.000034 -0.000097 + 11 C -3.406437 -0.694038 0.006377 0.000636 -0.000158 -0.000168 + 12 C 1.052964 4.017682 0.657122 -0.000136 -0.000454 0.000369 + 13 O 1.436591 2.178060 -1.221753 0.000054 -0.000003 0.000252 + 14 H -5.373920 2.365194 -0.324719 -0.000422 0.000224 0.000157 + 15 H -2.361360 -5.390971 0.776978 -0.000017 0.000147 -0.000047 + 16 H 5.418642 -0.543324 -1.104638 0.000068 0.000086 0.000029 + 17 H 1.785556 -7.626984 0.663960 -0.000025 -0.000072 -0.000093 + 18 H 5.709931 -5.183592 -0.290673 0.000062 0.000089 0.000064 + 19 H -0.766992 6.570986 -1.853595 -0.000034 0.000009 -0.000108 + 20 H 0.559150 7.998855 0.913184 -0.000057 -0.000067 -0.000119 + 21 H 2.536558 6.999391 -1.636354 0.000186 0.000109 0.000105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.86 | + ---------------------------------------- + | WALL | 0.07 | 15.95 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -648.49561398 -1.3D-05 0.00060 0.00012 0.00994 0.03921 1178.9 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39232 0.00001 + 2 Stretch 1 6 1.40990 -0.00003 + 3 Stretch 1 15 1.08336 -0.00007 + 4 Stretch 2 4 1.39573 -0.00025 + 5 Stretch 2 7 1.39599 0.00011 + 6 Stretch 2 16 1.08336 0.00010 + 7 Stretch 3 4 1.40076 0.00006 + 8 Stretch 3 17 1.08426 0.00005 + 9 Stretch 4 18 1.08482 0.00001 + 10 Stretch 5 12 1.49704 -0.00001 + 11 Stretch 5 19 1.09403 0.00010 + 12 Stretch 5 20 1.08983 -0.00012 + 13 Stretch 5 21 1.09485 0.00012 + 14 Stretch 6 7 1.40983 0.00020 + 15 Stretch 6 11 1.47861 -0.00005 + 16 Stretch 7 13 1.40898 -0.00024 + 17 Stretch 8 11 1.23994 0.00020 + 18 Stretch 9 12 1.22450 -0.00060 + 19 Stretch 10 11 1.38041 0.00019 + 20 Stretch 10 14 0.98245 0.00048 + 21 Stretch 12 13 1.40621 -0.00031 + 22 Bend 1 3 4 119.66214 0.00006 + 23 Bend 1 3 17 119.96009 -0.00004 + 24 Bend 1 6 7 117.93331 -0.00003 + 25 Bend 1 6 11 115.77658 0.00007 + 26 Bend 2 4 3 119.91847 0.00007 + 27 Bend 2 4 18 119.68687 -0.00008 + 28 Bend 2 7 6 120.82064 -0.00010 + 29 Bend 2 7 13 116.23268 -0.00003 + 30 Bend 3 1 6 121.43817 -0.00005 + 31 Bend 3 1 15 121.12686 0.00010 + 32 Bend 3 4 18 120.39401 0.00002 + 33 Bend 4 2 7 120.22501 0.00005 + 34 Bend 4 2 16 121.41702 -0.00001 + 35 Bend 4 3 17 120.37745 -0.00002 + 36 Bend 5 12 9 127.61979 -0.00004 + 37 Bend 5 12 13 109.60155 0.00000 + 38 Bend 6 1 15 117.43451 -0.00005 + 39 Bend 6 7 13 122.84588 0.00013 + 40 Bend 6 11 8 124.15779 0.00006 + 41 Bend 6 11 10 115.64373 0.00012 + 42 Bend 7 2 16 118.35795 -0.00004 + 43 Bend 7 6 11 126.28774 -0.00005 + 44 Bend 7 13 12 120.65723 -0.00002 + 45 Bend 8 11 10 120.19708 -0.00018 + 46 Bend 9 12 13 122.76667 0.00003 + 47 Bend 11 10 14 108.59027 0.00007 + 48 Bend 12 5 19 109.25692 0.00003 + 49 Bend 12 5 20 109.62964 0.00001 + 50 Bend 12 5 21 110.33429 -0.00001 + 51 Bend 19 5 20 110.17395 -0.00002 + 52 Bend 19 5 21 107.61779 0.00002 + 53 Bend 20 5 21 109.80269 -0.00003 + 54 Torsion 1 3 4 2 0.29955 -0.00001 + 55 Torsion 1 3 4 18 -179.99269 -0.00002 + 56 Torsion 1 6 7 2 0.53860 0.00003 + 57 Torsion 1 6 7 13 176.74919 0.00002 + 58 Torsion 1 6 11 8 0.27471 -0.00002 + 59 Torsion 1 6 11 10 -179.29463 -0.00005 + 60 Torsion 2 4 3 17 -179.91069 -0.00003 + 61 Torsion 2 7 6 11 -178.87577 0.00003 + 62 Torsion 2 7 13 12 -108.64024 0.00014 + 63 Torsion 3 1 6 7 -0.35938 -0.00002 + 64 Torsion 3 1 6 11 179.11640 -0.00002 + 65 Torsion 3 4 2 7 -0.12118 0.00002 + 66 Torsion 3 4 2 16 179.93266 -0.00002 + 67 Torsion 4 2 7 6 -0.30656 -0.00003 + 68 Torsion 4 2 7 13 -176.75773 -0.00003 + 69 Torsion 4 3 1 6 -0.05432 0.00001 + 70 Torsion 4 3 1 15 179.69106 -0.00002 + 71 Torsion 5 12 13 7 -172.71803 0.00014 + 72 Torsion 6 1 3 17 -179.84497 0.00003 + 73 Torsion 6 7 2 16 179.64122 0.00001 + 74 Torsion 6 7 13 12 74.98744 0.00015 + 75 Torsion 6 11 10 14 -178.74015 0.00008 + 76 Torsion 7 2 4 18 -179.83101 0.00003 + 77 Torsion 7 6 1 15 179.88620 0.00000 + 78 Torsion 7 6 11 8 179.70013 -0.00002 + 79 Torsion 7 6 11 10 0.13079 -0.00005 + 80 Torsion 7 13 12 9 8.45352 0.00017 + 81 Torsion 8 11 10 14 1.67217 0.00005 + 82 Torsion 9 12 5 19 -121.36435 -0.00006 + 83 Torsion 9 12 5 20 -0.53697 -0.00006 + 84 Torsion 9 12 5 21 120.51186 -0.00010 + 85 Torsion 11 6 1 15 -0.63802 0.00000 + 86 Torsion 11 6 7 13 -2.66517 0.00002 + 87 Torsion 13 7 2 16 3.19005 0.00001 + 88 Torsion 13 12 5 19 59.87939 -0.00003 + 89 Torsion 13 12 5 20 -179.29322 -0.00003 + 90 Torsion 13 12 5 21 -58.24439 -0.00007 + 91 Torsion 15 1 3 17 -0.09959 0.00000 + 92 Torsion 16 2 4 18 0.22283 -0.00001 + 93 Torsion 17 3 4 18 -0.20293 -0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1090.4 + Time prior to 1st pass: 1090.4 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.206D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955691662 -1.43D+03 1.44D-04 1.86D-04 1109.0 + d= 0,ls=0.0,diis 2 -648.4956203870 -5.12D-05 2.45D-05 3.37D-06 1114.7 + d= 0,ls=0.0,diis 3 -648.4956207185 -3.31D-07 1.21D-05 3.84D-06 1120.5 + d= 0,ls=0.0,diis 4 -648.4956210609 -3.42D-07 4.63D-06 4.92D-07 1126.2 + + + Total DFT energy = -648.495621060907 + One electron energy = -2427.522810952195 + Coulomb energy = 1087.053415717910 + Exchange-Corr. energy = -86.121856704617 + Nuclear repulsion energy = 778.095630877994 + + Numeric. integr. density = 93.999967652438 + + Total iterative time = 35.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019844D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123309D+00 + MO Center= -1.6D+00, 4.5D-01, -3.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326807 10 O s 83 0.304625 10 O s + 92 0.213756 11 C s 65 0.203478 8 O s + 69 0.187137 8 O s 114 0.185368 13 O s + 110 0.152861 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113847D+00 + MO Center= 3.5D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327932 13 O s 110 0.291515 13 O s + 74 0.218276 9 O s 78 0.212422 9 O s + 101 0.208031 12 C s 87 -0.164625 10 O s + 83 -0.152229 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039789D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352705 13 O s 74 0.350229 9 O s + 78 0.346414 9 O s 110 -0.279542 13 O s + 104 0.218123 12 C pz 73 -0.158564 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030306D+00 + MO Center= -2.3D+00, -2.1D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376800 8 O s 65 0.350824 8 O s + 87 -0.351943 10 O s 83 -0.297217 10 O s + 94 -0.184611 11 C py 64 -0.160725 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822266D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201848 6 C s 2 0.179818 1 C s + 56 0.172237 7 C s 11 0.169145 2 C s + 20 0.166975 3 C s 29 0.167691 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921153D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227952 4 C s 47 -0.224673 6 C s + 20 0.165555 3 C s 33 0.162857 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859643D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194879 1 C s 11 -0.189659 2 C s + 38 0.183541 5 C s 42 0.164396 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512276D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261991 5 C s 42 0.240403 5 C s + 20 -0.184807 3 C s 11 0.154965 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836473D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208719 11 C s 29 0.192685 4 C s + 96 0.172150 11 C s 84 0.167839 10 O px + 85 -0.164635 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473613D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258483 13 O py 20 -0.174024 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134952D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218037 7 C px 85 -0.182524 10 O py + 48 -0.170440 6 C px 11 0.151971 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915712D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.195035 13 O py 85 0.188755 10 O py + 58 0.184904 7 C py 94 -0.175264 11 C py + 48 -0.153772 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.323223D-01 + MO Center= 1.4D-01, -1.0D+00, -8.6D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197384 11 C py 22 -0.194375 3 C py + 13 0.185354 2 C py 85 0.186010 10 O py + 124 0.161164 17 H s 6 -0.151453 1 C s + 48 -0.150747 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100196D-01 + MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212755 8 O s 30 0.194585 4 C px + 57 -0.190657 7 C px 111 -0.168970 13 O px + 4 -0.164261 1 C py 12 0.157864 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985066D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288958 12 C py 41 0.218157 5 C pz + 76 0.209780 9 O py 40 -0.198245 5 C py + 105 0.172040 12 C s 101 0.167101 12 C s + 78 -0.166184 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863799D-01 + MO Center= 4.5D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204544 4 C px 51 0.163455 6 C s + 85 -0.159204 10 O py 97 -0.158913 11 C px + 126 0.159380 18 H s 31 -0.150873 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734710D-01 + MO Center= 3.2D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.272693 9 O s 77 0.237676 9 O pz + 113 -0.218482 13 O pz 51 0.161996 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710258D-01 + MO Center= -8.9D-01, -5.5D-01, 6.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249644 8 O s 84 0.229257 10 O px + 66 -0.200383 8 O px 87 0.194666 10 O s + 67 -0.184683 8 O py 31 -0.164176 4 C py + 65 0.153229 8 O s 92 -0.151092 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598847D-01 + MO Center= -2.0D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.223886 5 C px 102 0.202387 12 C px + 69 0.162361 8 O s 75 0.162018 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.537122D-01 + MO Center= -1.2D+00, 3.8D-02, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.283413 11 C pz 86 0.263441 10 O pz + 68 0.249690 8 O pz 90 0.167442 10 O pz + 99 0.158629 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502715D-01 + MO Center= 5.8D-01, -8.6D-01, -3.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231183 1 C py 12 0.223852 2 C px + 13 0.191450 2 C py 122 0.191368 16 H s + 3 0.171680 1 C px 49 -0.169936 6 C py + 120 -0.168328 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.183248D-01 + MO Center= 4.4D-01, 2.7D+00, 1.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328834 5 C pz 130 0.259042 20 H s + 131 0.210847 20 H s 40 0.206828 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089995D-01 + MO Center= 4.3D-01, 3.8D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276143 9 O pz 104 -0.199046 12 C pz + 113 0.190714 13 O pz 22 0.180343 3 C py + 81 0.154356 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036897D-01 + MO Center= -1.1D+00, 4.3D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279821 10 O px 66 0.275112 8 O px + 53 -0.180252 6 C py 87 0.177813 10 O s + 85 0.176568 10 O py 97 0.170378 11 C px + 70 0.166358 8 O px 93 -0.158185 11 C px + 88 0.152020 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.935876D-01 + MO Center= 7.4D-01, 4.1D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247887 13 O px 39 -0.237521 5 C px + 21 -0.221567 3 C px 30 0.202418 4 C px + 3 0.190278 1 C px 115 0.151524 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.831832D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216603 4 C py 4 0.194850 1 C py + 22 -0.189828 3 C py 23 0.168883 3 C pz + 13 -0.165164 2 C py 14 0.165131 2 C pz + 124 0.159857 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690187D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295253 9 O px 102 0.197576 12 C px + 79 0.187172 9 O px 57 -0.184283 7 C px + 30 -0.170287 4 C px 3 -0.163974 1 C px + 21 0.163740 3 C px 39 -0.156237 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639738D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275386 13 O pz 117 0.189417 13 O pz + 5 -0.185874 1 C pz 32 -0.186790 4 C pz + 112 -0.169583 13 O py 49 -0.154502 6 C py + 77 0.153476 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252813D-01 + MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.439010 10 O pz 68 -0.376594 8 O pz + 90 0.344683 10 O pz 72 -0.265815 8 O pz + 111 0.184372 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.128191D-01 + MO Center= 4.0D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.447121 13 O px 75 -0.345765 9 O px + 115 0.331231 13 O px 79 -0.245751 9 O px + 86 -0.190765 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885560D-01 + MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442621 8 O py 71 0.292205 8 O py + 66 -0.281297 8 O px 76 -0.258241 9 O py + 51 0.251873 6 C s 85 0.210087 10 O py + 98 0.203980 11 C py 89 0.201645 10 O py + 52 -0.175334 6 C px 87 -0.175344 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845034D-01 + MO Center= -8.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.491876 9 O py 80 0.319272 9 O py + 67 0.229589 8 O py 42 -0.205101 5 C s + 114 0.189358 13 O s 107 0.156108 12 C py + 71 0.154845 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736612D-01 + MO Center= 4.0D-01, -1.4D+00, -3.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317908 6 C pz 32 0.290067 4 C pz + 14 0.241982 2 C pz 5 -0.233118 1 C pz + 54 -0.233432 6 C pz 68 0.220555 8 O pz + 36 0.206087 4 C pz 18 0.169093 2 C pz + 72 0.161874 8 O pz 9 -0.151360 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.609510D-01 + MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292653 3 C pz 59 -0.287808 7 C pz + 113 0.245439 13 O pz 14 -0.219620 2 C pz + 27 0.212002 3 C pz 117 0.200735 13 O pz + 5 0.194390 1 C pz 63 -0.174047 7 C pz + 18 -0.167386 2 C pz 76 0.150129 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.455286D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332712 11 C pz 36 0.318343 4 C pz + 54 0.282350 6 C pz 32 0.275591 4 C pz + 68 -0.276568 8 O pz 72 -0.266335 8 O pz + 9 -0.250531 1 C pz 99 0.247284 11 C pz + 59 -0.231534 7 C pz 63 -0.226527 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.934253D-02 + MO Center= 7.9D-01, -7.5D-01, 5.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.383866 2 C pz 9 0.376973 1 C pz + 27 -0.346614 3 C pz 63 -0.312450 7 C pz + 59 -0.293888 7 C pz 14 0.290539 2 C pz + 5 0.285445 1 C pz 102 0.268490 12 C px + 23 -0.259826 3 C pz 106 0.238162 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.905515D-03 + MO Center= 5.7D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.494717 12 C px 106 0.414519 12 C px + 79 -0.349951 9 O px 75 -0.345928 9 O px + 129 0.320420 19 H s 133 -0.296403 21 H s + 27 0.217310 3 C pz 63 0.217326 7 C pz + 15 0.216186 2 C s 111 -0.202897 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.932769D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451875 4 C pz 95 -0.447278 11 C pz + 99 -0.431285 11 C pz 27 -0.328966 3 C pz + 54 0.317605 6 C pz 18 -0.310591 2 C pz + 32 0.290345 4 C pz 72 0.276020 8 O pz + 50 0.259720 6 C pz 68 0.253822 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.915818D-02 + MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326932 14 H s 87 -0.826312 10 O s + 96 0.507444 11 C s 52 0.439156 6 C px + 88 0.440044 10 O px 60 -0.375968 7 C s + 42 -0.361438 5 C s 129 0.355029 19 H s + 51 -0.277414 6 C s 84 0.274357 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472868D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967602 18 H s 123 0.825815 16 H s + 33 -0.803548 4 C s 125 0.738891 17 H s + 24 -0.665748 3 C s 42 0.551209 5 C s + 121 0.498406 15 H s 15 -0.480935 2 C s + 114 0.457392 13 O s 6 -0.439569 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109467D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117103 5 C s 133 -1.138726 21 H s + 131 -0.977766 20 H s 129 -0.810331 19 H s + 105 -0.644514 12 C s 114 0.454435 13 O s + 125 -0.404104 17 H s 123 -0.401089 16 H s + 119 0.354833 14 H s 127 -0.320735 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282564D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024647 17 H s 133 -0.792746 21 H s + 129 -0.755822 19 H s 24 -0.711172 3 C s + 45 -0.708742 5 C pz 114 -0.583601 13 O s + 131 0.550050 20 H s 26 0.494382 3 C py + 42 0.495046 5 C s 127 0.463161 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407385D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267184 16 H s 24 1.006620 3 C s + 121 -0.957000 15 H s 15 -0.917454 2 C s + 125 -0.848496 17 H s 33 -0.652730 4 C s + 127 0.628891 18 H s 6 0.599065 1 C s + 7 -0.588601 1 C px 129 -0.528458 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.505278D-01 + MO Center= 4.5D-01, -7.2D-01, -2.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.747942 12 C s 131 -0.612554 20 H s + 54 0.518765 6 C pz 33 0.482874 4 C s + 127 -0.481098 18 H s 9 -0.476065 1 C pz + 44 0.462321 5 C py 27 0.424298 3 C pz + 36 -0.394551 4 C pz 18 0.370503 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595457D-01 + MO Center= 6.4D-01, 1.3D+00, 6.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.350235 20 H s 6 -0.779417 1 C s + 133 -0.771147 21 H s 127 -0.758513 18 H s + 121 0.702662 15 H s 96 0.632285 11 C s + 44 -0.628698 5 C py 45 -0.624015 5 C pz + 15 -0.573265 2 C s 33 0.530251 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672282D-01 + MO Center= 1.7D+00, -2.0D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.389925 18 H s 123 -1.064141 16 H s + 129 1.002823 19 H s 16 0.933802 2 C px + 34 -0.911791 4 C px 33 -0.855100 4 C s + 43 0.819971 5 C px 6 0.778831 1 C s + 133 -0.734118 21 H s 125 -0.724883 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728232D-01 + MO Center= 8.1D-01, 1.8D+00, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.195412 19 H s 133 -1.036410 21 H s + 43 0.944252 5 C px 123 0.900939 16 H s + 127 -0.682357 18 H s 16 -0.674162 2 C px + 125 0.607673 17 H s 105 0.557749 12 C s + 44 0.550372 5 C py 62 0.552025 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.835506D-01 + MO Center= -2.3D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.436476 15 H s 125 -1.114958 17 H s + 15 -1.059329 2 C s 60 0.997166 7 C s + 105 0.984043 12 C s 24 0.907286 3 C s + 8 0.782800 1 C py 26 -0.764899 3 C py + 7 0.694067 1 C px 35 0.670570 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147738D-01 + MO Center= -1.0D+00, -1.2D-01, -5.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.057620 11 C s 6 1.221439 1 C s + 105 0.986012 12 C s 52 0.869281 6 C px + 33 -0.800667 4 C s 121 -0.769877 15 H s + 51 -0.631982 6 C s 89 0.609325 10 O py + 87 -0.560812 10 O s 25 0.507148 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.282241D-01 + MO Center= 1.4D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041735 12 C s 42 -1.328558 5 C s + 44 1.039097 5 C py 96 -0.863848 11 C s + 24 -0.846315 3 C s 45 -0.743519 5 C pz + 107 0.721507 12 C py 15 0.570315 2 C s + 60 -0.563300 7 C s 116 -0.523272 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403323D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.164112 7 C s 33 -1.059839 4 C s + 51 -1.009483 6 C s 16 0.983492 2 C px + 26 0.958381 3 C py 125 0.839953 17 H s + 62 -0.716964 7 C py 17 -0.690204 2 C py + 98 -0.673325 11 C py 69 -0.621172 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689806D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.549284 12 C py 42 1.432374 5 C s + 44 -1.004542 5 C py 6 -0.751955 1 C s + 53 -0.745989 6 C py 78 -0.706245 9 O s + 24 -0.692296 3 C s 8 -0.670669 1 C py + 45 0.622940 5 C pz 123 -0.604774 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806095D-01 + MO Center= 2.5D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.983442 4 C s 6 -1.469955 1 C s + 25 -1.399944 3 C px 96 1.114625 11 C s + 17 1.005220 2 C py 34 -0.980177 4 C px + 69 -0.879958 8 O s 97 -0.856580 11 C px + 51 0.802360 6 C s 7 -0.621947 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124258D-01 + MO Center= 5.8D-01, -3.4D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.284299 3 C s 108 1.527399 12 C pz + 78 -1.334375 9 O s 7 -1.263884 1 C px + 53 1.122463 6 C py 8 1.107603 1 C py + 26 0.996871 3 C py 34 0.904539 4 C px + 35 0.879597 4 C py 60 -0.868565 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160858D-01 + MO Center= 7.3D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.509719 2 C s 35 -1.548237 4 C py + 6 1.224303 1 C s 24 -1.167834 3 C s + 97 -1.148964 11 C px 16 -1.006189 2 C px + 61 -1.007061 7 C px 52 -0.953734 6 C px + 51 -0.927276 6 C s 8 0.897948 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372111D-01 + MO Center= 3.9D-01, 3.4D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.189713 7 C s 108 1.927885 12 C pz + 53 -1.514469 6 C py 8 -1.505794 1 C py + 51 1.470065 6 C s 78 -1.310701 9 O s + 6 -1.092612 1 C s 24 -1.005707 3 C s + 116 0.899439 13 O py 17 -0.863320 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594522D-01 + MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.926129 6 C s 97 -1.987352 11 C px + 33 -1.680420 4 C s 52 -1.495011 6 C px + 17 -1.456640 2 C py 96 -1.432741 11 C s + 61 1.133244 7 C px 53 0.841615 6 C py + 35 -0.675163 4 C py 60 0.665722 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.933580D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271125 1 C s 60 -2.188151 7 C s + 25 1.982020 3 C px 51 1.989431 6 C s + 98 -1.367314 11 C py 69 -1.298819 8 O s + 35 1.277887 4 C py 52 1.262306 6 C px + 61 1.188314 7 C px 53 1.082005 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.912923D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.460971 1 C s 53 2.345185 6 C py + 15 -2.297405 2 C s 24 -2.019151 3 C s + 33 1.997199 4 C s 8 1.750969 1 C py + 16 1.696307 2 C px 34 -1.681630 4 C px + 62 -1.644914 7 C py 26 -1.499740 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993429D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.172763 6 C py 6 2.019581 1 C s + 15 -1.859566 2 C s 8 1.682758 1 C py + 24 -1.678797 3 C s 61 1.684969 7 C px + 34 -1.636367 4 C px 33 1.560182 4 C s + 16 1.496756 2 C px 26 -1.322036 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127005D-01 + MO Center= 2.4D-01, 1.6D-01, 1.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.541011 6 C px 6 -1.387247 1 C s + 33 -1.345552 4 C s 15 1.252416 2 C s + 60 -1.237307 7 C s 7 -1.211798 1 C px + 24 1.209657 3 C s 35 -1.152442 4 C py + 62 1.079440 7 C py 26 0.909712 3 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02001572 y = -0.01684056 z = 0.07974794 + + moments of inertia (a.u.) + ------------------ + 2476.748301167497 64.989098022709 50.769155352306 + 64.989098022709 1595.023791972867 -46.557624044224 + 50.769155352306 -46.557624044224 3676.491295923612 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.651968 -0.629765 -0.629765 1.911499 + 1 0 1 0 0.242363 -0.414379 -0.414379 1.071121 + 1 0 0 1 -0.758258 -3.259944 -3.259944 5.761629 + + 2 2 0 0 -52.002677 -401.940815 -401.940815 751.878953 + 2 1 1 0 -6.646721 20.074803 20.074803 -46.796326 + 2 1 0 1 -0.094027 14.906524 14.906524 -29.907074 + 2 0 2 0 -44.790906 -660.708975 -660.708975 1276.627044 + 2 0 1 1 -2.993516 -7.069639 -7.069639 11.145762 + 2 0 0 2 -60.308679 -82.205487 -82.205487 104.102296 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-9.3D-06 hess= 2.2D-06 energy= -648.495621 mode=downhill + new step= 2.08 predicted energy= -648.495624 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33269328 -2.31280799 0.20139836 + 2 C 6.0000 1.98359856 -0.87298843 -0.36719227 + 3 C 6.0000 0.89437681 -2.96933435 0.16298534 + 4 C 6.0000 2.05871796 -2.24579636 -0.12708740 + 5 C 6.0000 0.44138228 3.47687411 -0.28563140 + 6 C 6.0000 -0.43384574 -0.92822390 -0.04329090 + 7 C 6.0000 0.75105652 -0.21843472 -0.32278875 + 8 O 8.0000 -2.81743023 -1.03012316 0.25245076 + 9 O 8.0000 0.49067234 1.85212442 1.54219437 + 10 O 8.0000 -1.89857489 0.98651762 -0.25445386 + 11 C 6.0000 -1.80039347 -0.36547165 0.00634812 + 12 C 6.0000 0.54986868 2.12566565 0.34941135 + 13 O 8.0000 0.76370523 1.15357285 -0.64515956 + 14 H 1.0000 -2.84083459 1.25063157 -0.17838936 + 15 H 1.0000 -1.24805464 -2.85025917 0.41793122 + 16 H 1.0000 2.86831649 -0.28995080 -0.59234975 + 17 H 1.0000 0.94500612 -4.03531209 0.35397377 + 18 H 1.0000 3.02063365 -2.74608619 -0.16175479 + 19 H 1.0000 -0.39830639 3.47842728 -0.98697150 + 20 H 1.0000 0.29167059 4.23351782 0.48427286 + 21 H 1.0000 1.34673607 3.70168638 -0.85881236 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.2065868651 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8227481794 1.0890165777 5.8261543650 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1126.6 + Time prior to 1st pass: 1126.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955630273 -1.43D+03 1.55D-04 2.17D-04 1145.2 + d= 0,ls=0.0,diis 2 -648.4956231525 -6.01D-05 2.54D-05 3.43D-06 1151.0 + d= 0,ls=0.0,diis 3 -648.4956235213 -3.69D-07 1.34D-05 4.25D-06 1156.7 + d= 0,ls=0.0,diis 4 -648.4956238745 -3.53D-07 4.69D-06 7.34D-07 1162.4 + + + Total DFT energy = -648.495623874527 + One electron energy = -2427.746495644763 + Coulomb energy = 1087.166063788248 + Exchange-Corr. energy = -86.121778883133 + Nuclear repulsion energy = 778.206586865121 + + Numeric. integr. density = 93.999967408171 + + Total iterative time = 35.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019848D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123350D+00 + MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329049 10 O s 83 0.306672 10 O s + 92 0.215148 11 C s 65 0.204832 8 O s + 69 0.188165 8 O s 114 0.181132 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113654D+00 + MO Center= 6.2D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.330508 13 O s 110 0.293554 13 O s + 74 0.219448 9 O s 78 0.213738 9 O s + 101 0.209208 12 C s 87 -0.160310 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039609D+00 + MO Center= 5.7D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352508 13 O s 74 0.350305 9 O s + 78 0.346629 9 O s 110 -0.279419 13 O s + 104 0.217883 12 C pz 73 -0.158598 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030457D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376830 8 O s 65 0.350848 8 O s + 87 -0.351712 10 O s 83 -0.297040 10 O s + 94 -0.184523 11 C py 64 -0.160741 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821926D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201967 6 C s 2 0.179846 1 C s + 56 0.172250 7 C s 11 0.169090 2 C s + 20 0.166896 3 C s 29 0.167597 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920745D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227895 4 C s 47 -0.224479 6 C s + 20 0.165557 3 C s 33 0.162795 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859432D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194753 1 C s 11 -0.189616 2 C s + 38 0.183785 5 C s 42 0.164665 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512269D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261685 5 C s 42 0.240193 5 C s + 20 -0.185048 3 C s 11 0.155058 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836206D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208716 11 C s 29 0.192706 4 C s + 96 0.172112 11 C s 84 0.168099 10 O px + 85 -0.164732 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472284D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258217 13 O py 20 -0.174160 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135174D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218087 7 C px 85 -0.181973 10 O py + 48 -0.170767 6 C px 11 0.152058 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915119D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.194989 13 O py 85 0.188896 10 O py + 58 0.184775 7 C py 94 -0.175443 11 C py + 48 -0.153591 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.322429D-01 + MO Center= 1.4D-01, -1.0D+00, -8.0D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.197146 11 C py 22 -0.194600 3 C py + 13 0.185212 2 C py 85 0.185768 10 O py + 124 0.161272 17 H s 6 -0.151240 1 C s + 48 -0.150453 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100083D-01 + MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.213372 8 O s 30 0.194460 4 C px + 57 -0.190700 7 C px 111 -0.168910 13 O px + 4 -0.164216 1 C py 12 0.157877 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985214D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288342 12 C py 41 0.218716 5 C pz + 76 0.209606 9 O py 40 -0.197762 5 C py + 105 0.172113 12 C s 78 -0.166899 9 O s + 101 0.167318 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863704D-01 + MO Center= 4.4D-01, -2.8D-01, -5.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204578 4 C px 51 0.163841 6 C s + 85 -0.159324 10 O py 97 -0.159381 11 C px + 126 0.158940 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.734057D-01 + MO Center= 3.1D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.271780 9 O s 77 0.237038 9 O pz + 113 -0.218485 13 O pz 51 0.162226 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710301D-01 + MO Center= -8.7D-01, -5.5D-01, 6.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248149 8 O s 84 0.227667 10 O px + 66 -0.199970 8 O px 87 0.193495 10 O s + 67 -0.183239 8 O py 31 -0.165219 4 C py + 65 0.152572 8 O s 92 -0.150673 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598476D-01 + MO Center= -2.2D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.221998 5 C px 102 0.200965 12 C px + 69 0.161799 8 O s 75 0.162171 9 O px + 86 -0.153917 10 O pz 95 -0.151887 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.536773D-01 + MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.280328 11 C pz 86 0.260505 10 O pz + 68 0.248194 8 O pz 90 0.165588 10 O pz + 99 0.157089 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502379D-01 + MO Center= 5.7D-01, -8.5D-01, -2.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230766 1 C py 12 0.222726 2 C px + 13 0.191311 2 C py 122 0.190781 16 H s + 3 0.170625 1 C px 49 -0.170274 6 C py + 120 -0.167674 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184772D-01 + MO Center= 4.4D-01, 2.7D+00, 1.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328397 5 C pz 130 0.259053 20 H s + 131 0.210761 20 H s 40 0.206663 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089745D-01 + MO Center= 4.3D-01, 3.3D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275552 9 O pz 104 -0.198524 12 C pz + 113 0.190732 13 O pz 22 0.180534 3 C py + 81 0.154091 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037683D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279261 10 O px 66 0.274944 8 O px + 53 -0.180020 6 C py 87 0.177405 10 O s + 85 0.176426 10 O py 97 0.169907 11 C px + 70 0.166205 8 O px 93 -0.158383 11 C px + 88 0.151705 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934149D-01 + MO Center= 7.4D-01, 3.9D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247784 13 O px 39 -0.236428 5 C px + 21 -0.222014 3 C px 30 0.202886 4 C px + 3 0.190519 1 C px 115 0.151493 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.832368D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216735 4 C py 4 0.194919 1 C py + 22 -0.190008 3 C py 23 0.168884 3 C pz + 13 -0.165406 2 C py 14 0.164920 2 C pz + 124 0.160032 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688771D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295485 9 O px 102 0.197858 12 C px + 79 0.187276 9 O px 57 -0.183795 7 C px + 30 -0.169813 4 C px 3 -0.163601 1 C px + 21 0.162848 3 C px 39 -0.156665 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639199D-01 + MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275093 13 O pz 117 0.189246 13 O pz + 5 -0.185957 1 C pz 32 -0.186737 4 C pz + 112 -0.169705 13 O py 49 -0.155011 6 C py + 77 0.153222 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.253695D-01 + MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.437381 10 O pz 68 -0.375740 8 O pz + 90 0.343469 10 O pz 72 -0.265193 8 O pz + 111 0.187681 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.128636D-01 + MO Center= 3.9D-01, 8.2D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.444717 13 O px 75 -0.345232 9 O px + 115 0.329408 13 O px 79 -0.245198 9 O px + 86 -0.193838 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885858D-01 + MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442362 8 O py 71 0.292017 8 O py + 66 -0.281851 8 O px 76 -0.257830 9 O py + 51 0.252332 6 C s 85 0.209984 10 O py + 98 0.203891 11 C py 89 0.201577 10 O py + 52 -0.175067 6 C px 87 -0.175569 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844676D-01 + MO Center= -9.2D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.491725 9 O py 80 0.319233 9 O py + 67 0.229220 8 O py 42 -0.204884 5 C s + 114 0.188735 13 O s 107 0.155894 12 C py + 71 0.154656 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736074D-01 + MO Center= 4.0D-01, -1.4D+00, -3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317862 6 C pz 32 0.290068 4 C pz + 14 0.241260 2 C pz 5 -0.232352 1 C pz + 54 -0.233213 6 C pz 68 0.220385 8 O pz + 36 0.206089 4 C pz 18 0.168566 2 C pz + 72 0.161731 8 O pz 9 -0.150778 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.608750D-01 + MO Center= 7.5D-01, -9.2D-01, -2.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292619 3 C pz 59 -0.287754 7 C pz + 113 0.245247 13 O pz 14 -0.219841 2 C pz + 27 0.212009 3 C pz 117 0.200526 13 O pz + 5 0.194673 1 C pz 63 -0.173988 7 C pz + 18 -0.167582 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.447911D-02 + MO Center= -4.1D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332545 11 C pz 36 0.318154 4 C pz + 54 0.282255 6 C pz 32 0.275408 4 C pz + 68 -0.276447 8 O pz 72 -0.266226 8 O pz + 9 -0.250337 1 C pz 99 0.247212 11 C pz + 59 -0.231549 7 C pz 63 -0.226649 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.941881D-02 + MO Center= 7.9D-01, -7.2D-01, 6.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.382747 2 C pz 9 0.375508 1 C pz + 27 -0.344401 3 C pz 63 -0.310125 7 C pz + 59 -0.291931 7 C pz 14 0.289624 2 C pz + 5 0.284404 1 C pz 102 0.272825 12 C px + 23 -0.258223 3 C pz 106 0.241781 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.855205D-03 + MO Center= 5.7D-01, 1.3D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.491863 12 C px 106 0.412164 12 C px + 79 -0.347830 9 O px 75 -0.343879 9 O px + 129 0.320424 19 H s 133 -0.294239 21 H s + 27 0.220448 3 C pz 63 0.220392 7 C pz + 15 0.215787 2 C s 111 -0.202286 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.935637D-02 + MO Center= -2.6D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451609 4 C pz 95 -0.446923 11 C pz + 99 -0.431052 11 C pz 27 -0.328770 3 C pz + 54 0.317862 6 C pz 18 -0.310656 2 C pz + 32 0.290225 4 C pz 72 0.275915 8 O pz + 50 0.259572 6 C pz 68 0.253719 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.935858D-02 + MO Center= -2.5D+00, 1.1D+00, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327384 14 H s 87 -0.826602 10 O s + 96 0.508251 11 C s 52 0.439718 6 C px + 88 0.440297 10 O px 60 -0.376481 7 C s + 42 -0.362410 5 C s 129 0.355150 19 H s + 51 -0.276658 6 C s 84 0.274344 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.474700D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966401 18 H s 123 0.824430 16 H s + 33 -0.802628 4 C s 125 0.737263 17 H s + 24 -0.665274 3 C s 42 0.554601 5 C s + 121 0.497752 15 H s 15 -0.479684 2 C s + 114 0.458852 13 O s 6 -0.439335 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109393D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115285 5 C s 133 -1.136811 21 H s + 131 -0.977695 20 H s 129 -0.809756 19 H s + 105 -0.642536 12 C s 114 0.454434 13 O s + 125 -0.406960 17 H s 123 -0.402021 16 H s + 119 0.356138 14 H s 127 -0.323588 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282245D-01 + MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.021770 17 H s 133 -0.796121 21 H s + 129 -0.757912 19 H s 24 -0.708405 3 C s + 45 -0.708999 5 C pz 114 -0.583602 13 O s + 131 0.546460 20 H s 42 0.500793 5 C s + 26 0.493098 3 C py 127 0.465107 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407768D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.269449 16 H s 24 1.009204 3 C s + 121 -0.958085 15 H s 15 -0.918401 2 C s + 125 -0.851323 17 H s 33 -0.652964 4 C s + 127 0.628075 18 H s 6 0.598588 1 C s + 7 -0.589400 1 C px 129 -0.525221 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.506153D-01 + MO Center= 4.5D-01, -7.0D-01, -2.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.752321 12 C s 131 -0.625397 20 H s + 54 0.517512 6 C pz 33 0.483748 4 C s + 127 -0.480828 18 H s 9 -0.474847 1 C pz + 44 0.468580 5 C py 27 0.422878 3 C pz + 36 -0.393724 4 C pz 18 0.369484 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595337D-01 + MO Center= 6.5D-01, 1.3D+00, 5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.344153 20 H s 6 -0.780879 1 C s + 133 -0.776714 21 H s 127 -0.761579 18 H s + 121 0.702464 15 H s 96 0.633523 11 C s + 44 -0.623131 5 C py 45 -0.620565 5 C pz + 15 -0.576183 2 C s 33 0.533793 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672267D-01 + MO Center= 1.7D+00, 1.9D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.381337 18 H s 123 -1.055681 16 H s + 129 1.014899 19 H s 16 0.925726 2 C px + 34 -0.905541 4 C px 33 -0.848921 4 C s + 43 0.827612 5 C px 6 0.777500 1 C s + 133 -0.742625 21 H s 125 -0.717119 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727933D-01 + MO Center= 8.2D-01, 1.7D+00, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.185923 19 H s 133 -1.023054 21 H s + 43 0.932140 5 C px 123 0.909896 16 H s + 127 -0.692547 18 H s 16 -0.682709 2 C px + 125 0.615748 17 H s 62 0.558373 7 C py + 105 0.560729 12 C s 131 -0.558169 20 H s + + Vector 61 Occ=0.000000D+00 E= 1.835704D-01 + MO Center= -1.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.432707 15 H s 125 -1.116917 17 H s + 15 -1.058372 2 C s 60 0.996431 7 C s + 105 0.985647 12 C s 24 0.906513 3 C s + 8 0.781308 1 C py 26 -0.766631 3 C py + 7 0.693716 1 C px 35 0.671411 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147148D-01 + MO Center= -1.0D+00, -1.2D-01, -4.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.051731 11 C s 6 1.220744 1 C s + 105 0.997272 12 C s 52 0.871271 6 C px + 33 -0.799204 4 C s 121 -0.778264 15 H s + 51 -0.624513 6 C s 89 0.605967 10 O py + 87 -0.557953 10 O s 25 0.505427 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281104D-01 + MO Center= 1.3D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.032603 12 C s 42 -1.322654 5 C s + 44 1.033346 5 C py 96 -0.881281 11 C s + 24 -0.845550 3 C s 45 -0.738515 5 C pz + 107 0.716084 12 C py 15 0.566323 2 C s + 60 -0.563722 7 C s 116 -0.522599 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404863D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165760 7 C s 33 -1.061346 4 C s + 51 -1.008781 6 C s 16 0.984657 2 C px + 26 0.958276 3 C py 125 0.839464 17 H s + 62 -0.719422 7 C py 17 -0.690883 2 C py + 98 -0.672878 11 C py 69 -0.618182 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688792D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.554583 12 C py 42 1.435604 5 C s + 44 -1.008748 5 C py 6 -0.742627 1 C s + 53 -0.739918 6 C py 78 -0.701117 9 O s + 24 -0.683428 3 C s 8 -0.669553 1 C py + 45 0.629191 5 C pz 123 -0.602619 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805712D-01 + MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.984363 4 C s 6 -1.476041 1 C s + 25 -1.403186 3 C px 96 1.115330 11 C s + 17 1.005491 2 C py 34 -0.983381 4 C px + 69 -0.885042 8 O s 97 -0.861348 11 C px + 51 0.800733 6 C s 7 -0.620524 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124178D-01 + MO Center= 5.8D-01, -3.3D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.278108 3 C s 108 1.534377 12 C pz + 78 -1.339075 9 O s 7 -1.258455 1 C px + 53 1.122870 6 C py 8 1.105523 1 C py + 26 0.995783 3 C py 34 0.903756 4 C px + 35 0.873751 4 C py 60 -0.862290 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161057D-01 + MO Center= 7.4D-01, -1.2D+00, -3.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.508384 2 C s 35 -1.553096 4 C py + 6 1.221462 1 C s 24 -1.177527 3 C s + 97 -1.143959 11 C px 16 -0.999664 2 C px + 61 -1.001245 7 C px 52 -0.952477 6 C px + 51 -0.919574 6 C s 8 0.886174 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.371386D-01 + MO Center= 3.8D-01, 3.2D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.193239 7 C s 108 1.918792 12 C pz + 8 -1.513773 1 C py 53 -1.519383 6 C py + 51 1.481369 6 C s 78 -1.304198 9 O s + 6 -1.098515 1 C s 24 -1.009023 3 C s + 116 0.896680 13 O py 17 -0.866952 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594691D-01 + MO Center= -3.4D-01, -7.0D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927088 6 C s 97 -1.986625 11 C px + 33 -1.678812 4 C s 52 -1.495147 6 C px + 17 -1.456375 2 C py 96 -1.435416 11 C s + 61 1.133036 7 C px 53 0.841593 6 C py + 35 -0.676122 4 C py 60 0.664327 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.935545D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270154 1 C s 60 -2.188008 7 C s + 25 1.982344 3 C px 51 1.991622 6 C s + 98 -1.366289 11 C py 69 -1.298794 8 O s + 35 1.279916 4 C py 52 1.262651 6 C px + 61 1.186641 7 C px 53 1.077959 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913230D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465752 1 C s 53 2.351762 6 C py + 15 -2.299656 2 C s 24 -2.020077 3 C s + 33 1.997766 4 C s 8 1.755063 1 C py + 16 1.698426 2 C px 34 -1.682817 4 C px + 62 -1.647669 7 C py 26 -1.500715 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993777D-01 + MO Center= 3.5D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.170870 6 C py 6 2.032699 1 C s + 15 -1.868844 2 C s 8 1.680996 1 C py + 24 -1.686596 3 C s 61 1.670918 7 C px + 34 -1.638029 4 C px 33 1.570526 4 C s + 16 1.497250 2 C px 26 -1.328445 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.129176D-01 + MO Center= 2.3D-01, 1.7D-01, 1.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.544771 6 C px 6 -1.363485 1 C s + 33 -1.327497 4 C s 15 1.230361 2 C s + 60 -1.231554 7 C s 7 -1.212557 1 C px + 24 1.190977 3 C s 35 -1.161325 4 C py + 62 1.071457 7 C py 61 0.912112 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02106813 y = -0.01662259 z = 0.08052301 + + moments of inertia (a.u.) + ------------------ + 2476.547430187878 67.085871076024 52.901718614076 + 67.085871076024 1593.674571063728 -46.439244300391 + 52.901718614076 -46.439244300391 3674.277917965393 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.654870 -0.583939 -0.583939 1.822748 + 1 0 1 0 0.243747 -0.422635 -0.422635 1.089017 + 1 0 0 1 -0.761514 -3.293834 -3.293834 5.826154 + + 2 2 0 0 -51.994351 -401.510297 -401.510297 751.026243 + 2 1 1 0 -6.619853 20.608705 20.608705 -47.837264 + 2 1 0 1 -0.050385 15.482200 15.482200 -31.014784 + 2 0 2 0 -44.782609 -660.568297 -660.568297 1276.353984 + 2 0 1 1 -2.989451 -7.038228 -7.038228 11.087006 + 2 0 0 2 -60.303852 -82.301831 -82.301831 104.299810 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628699 -4.370573 0.380588 -0.000105 0.000105 0.000100 + 2 C 3.748458 -1.649709 -0.693893 0.000224 -0.000401 -0.000033 + 3 C 1.690127 -5.611228 0.307998 -0.000290 -0.000116 0.000117 + 4 C 3.890413 -4.243940 -0.240160 0.000198 0.000391 -0.000116 + 5 C 0.834092 6.570339 -0.539765 -0.000287 0.000146 0.000499 + 6 C -0.819850 -1.754089 -0.081808 0.000239 -0.000324 0.000111 + 7 C 1.419291 -0.412782 -0.609982 -0.000679 0.000201 -0.000030 + 8 O -5.324171 -1.946651 0.477063 0.000148 -0.000094 -0.000070 + 9 O 0.927236 3.500008 2.914325 0.000129 -0.000128 0.000626 + 10 O -3.587786 1.864248 -0.480848 -0.000097 0.000466 0.000060 + 11 C -3.402250 -0.690641 0.011996 -0.000170 -0.000074 -0.000170 + 12 C 1.039101 4.016926 0.660292 0.000094 0.000157 -0.000415 + 13 O 1.443194 2.179937 -1.219175 -0.000017 -0.000025 -0.000202 + 14 H -5.368399 2.363351 -0.337107 0.000360 -0.000271 0.000051 + 15 H -2.358481 -5.386209 0.789775 0.000031 0.000070 -0.000012 + 16 H 5.420332 -0.547928 -1.119379 0.000007 -0.000012 0.000016 + 17 H 1.785803 -7.625634 0.668913 0.000023 0.000018 -0.000047 + 18 H 5.708170 -5.189350 -0.305672 -0.000000 0.000020 0.000038 + 19 H -0.752690 6.573274 -1.865106 0.000238 -0.000068 -0.000317 + 20 H 0.551178 8.000189 0.915143 -0.000066 -0.000063 -0.000029 + 21 H 2.544962 6.995173 -1.622920 0.000020 0.000003 -0.000177 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.72 | + ---------------------------------------- + | WALL | 0.07 | 15.73 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -648.49562387 -9.9D-06 0.00063 0.00012 0.00851 0.04497 1285.6 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39219 -0.00006 + 2 Stretch 1 6 1.40967 -0.00018 + 3 Stretch 1 15 1.08334 -0.00006 + 4 Stretch 2 4 1.39567 -0.00029 + 5 Stretch 2 7 1.39627 0.00025 + 6 Stretch 2 16 1.08321 -0.00000 + 7 Stretch 3 4 1.40119 0.00025 + 8 Stretch 3 17 1.08413 -0.00003 + 9 Stretch 4 18 1.08479 -0.00001 + 10 Stretch 5 12 1.49693 0.00003 + 11 Stretch 5 19 1.09406 0.00002 + 12 Stretch 5 20 1.08981 -0.00006 + 13 Stretch 5 21 1.09487 0.00011 + 14 Stretch 6 7 1.40922 -0.00023 + 15 Stretch 6 11 1.47872 -0.00022 + 16 Stretch 7 13 1.40943 0.00003 + 17 Stretch 8 11 1.23963 -0.00008 + 18 Stretch 9 12 1.22518 0.00063 + 19 Stretch 10 11 1.38041 0.00015 + 20 Stretch 10 14 0.98153 -0.00041 + 21 Stretch 12 13 1.40708 0.00014 + 22 Bend 1 3 4 119.64397 -0.00004 + 23 Bend 1 3 17 119.99863 0.00004 + 24 Bend 1 6 7 117.95658 0.00017 + 25 Bend 1 6 11 115.73952 0.00001 + 26 Bend 2 4 3 119.92090 -0.00004 + 27 Bend 2 4 18 119.72642 0.00001 + 28 Bend 2 7 6 120.82481 -0.00003 + 29 Bend 2 7 13 116.17695 0.00003 + 30 Bend 3 1 6 121.44231 -0.00003 + 31 Bend 3 1 15 121.08374 0.00004 + 32 Bend 3 4 18 120.35207 0.00002 + 33 Bend 4 2 7 120.20854 -0.00004 + 34 Bend 4 2 16 121.41477 0.00001 + 35 Bend 4 3 17 120.35714 0.00000 + 36 Bend 5 12 9 127.66488 0.00003 + 37 Bend 5 12 13 109.55790 -0.00006 + 38 Bend 6 1 15 117.47363 -0.00001 + 39 Bend 6 7 13 122.90248 0.00001 + 40 Bend 6 11 8 124.11214 -0.00007 + 41 Bend 6 11 10 115.60215 -0.00005 + 42 Bend 7 2 16 118.37662 0.00003 + 43 Bend 7 6 11 126.30001 -0.00018 + 44 Bend 7 13 12 120.62943 -0.00006 + 45 Bend 8 11 10 120.28381 0.00012 + 46 Bend 9 12 13 122.76829 0.00003 + 47 Bend 11 10 14 108.49263 -0.00018 + 48 Bend 12 5 19 109.19925 0.00002 + 49 Bend 12 5 20 109.69167 0.00002 + 50 Bend 12 5 21 110.33481 0.00000 + 51 Bend 19 5 20 110.27051 0.00005 + 52 Bend 19 5 21 107.38323 -0.00012 + 53 Bend 20 5 21 109.93034 0.00003 + 54 Torsion 1 3 4 2 0.39474 -0.00000 + 55 Torsion 1 3 4 18 -179.88975 -0.00001 + 56 Torsion 1 6 7 2 0.58290 0.00000 + 57 Torsion 1 6 7 13 176.88739 0.00000 + 58 Torsion 1 6 11 8 0.47906 -0.00004 + 59 Torsion 1 6 11 10 -179.01901 -0.00011 + 60 Torsion 2 4 3 17 -179.79083 -0.00001 + 61 Torsion 2 7 6 11 -178.66561 0.00000 + 62 Torsion 2 7 13 12 -109.34001 0.00002 + 63 Torsion 3 1 6 7 -0.35576 0.00000 + 64 Torsion 3 1 6 11 178.97189 0.00000 + 65 Torsion 3 4 2 7 -0.16952 0.00001 + 66 Torsion 3 4 2 16 179.92039 -0.00000 + 67 Torsion 4 2 7 6 -0.32871 -0.00001 + 68 Torsion 4 2 7 13 -176.87168 -0.00001 + 69 Torsion 4 3 1 6 -0.12752 -0.00000 + 70 Torsion 4 3 1 15 179.66278 -0.00000 + 71 Torsion 5 12 13 7 -172.84039 0.00010 + 72 Torsion 6 1 3 17 -179.94263 0.00000 + 73 Torsion 6 7 2 16 179.58408 0.00000 + 74 Torsion 6 7 13 12 74.19594 0.00002 + 75 Torsion 6 11 10 14 -178.98950 0.00005 + 76 Torsion 7 2 4 18 -179.88682 0.00002 + 77 Torsion 7 6 1 15 179.84666 0.00000 + 78 Torsion 7 6 11 8 179.74215 -0.00004 + 79 Torsion 7 6 11 10 0.24408 -0.00010 + 80 Torsion 7 13 12 9 8.17108 0.00006 + 81 Torsion 8 11 10 14 1.49174 -0.00001 + 82 Torsion 9 12 5 19 -121.12164 -0.00011 + 83 Torsion 9 12 5 20 -0.17309 -0.00002 + 84 Torsion 9 12 5 21 121.07520 0.00003 + 85 Torsion 11 6 1 15 -0.82570 -0.00000 + 86 Torsion 11 6 7 13 -2.36112 0.00000 + 87 Torsion 13 7 2 16 3.04112 0.00001 + 88 Torsion 13 12 5 19 59.95280 -0.00016 + 89 Torsion 13 12 5 20 -179.09865 -0.00007 + 90 Torsion 13 12 5 21 -57.85036 -0.00002 + 91 Torsion 15 1 3 17 -0.15233 0.00001 + 92 Torsion 16 2 4 18 0.20309 0.00000 + 93 Torsion 17 3 4 18 -0.07532 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1193.6 + Time prior to 1st pass: 1193.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955736124 -1.43D+03 1.53D-04 2.00D-04 1212.4 + d= 0,ls=0.0,diis 2 -648.4956294429 -5.58D-05 2.83D-05 3.38D-06 1218.2 + d= 0,ls=0.0,diis 3 -648.4956296380 -1.95D-07 1.59D-05 5.57D-06 1223.9 + d= 0,ls=0.0,diis 4 -648.4956302091 -5.71D-07 5.37D-06 5.42D-07 1229.6 + + + Total DFT energy = -648.495630209063 + One electron energy = -2427.784618756157 + Coulomb energy = 1087.185532859292 + Exchange-Corr. energy = -86.121795422958 + Nuclear repulsion energy = 778.225251110759 + + Numeric. integr. density = 93.999968317470 + + Total iterative time = 36.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019851D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123307D+00 + MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328316 10 O s 83 0.305977 10 O s + 92 0.214566 11 C s 65 0.204139 8 O s + 69 0.187551 8 O s 114 0.182556 13 O s + 110 0.150344 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113697D+00 + MO Center= 4.8D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328996 13 O s 110 0.292317 13 O s + 74 0.219476 9 O s 78 0.213737 9 O s + 101 0.208905 12 C s 87 -0.162078 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039705D+00 + MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353282 13 O s 74 0.349911 9 O s + 78 0.346154 9 O s 110 -0.280103 13 O s + 104 0.217844 12 C pz 73 -0.158417 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030372D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376998 8 O s 65 0.351017 8 O s + 87 -0.351641 10 O s 83 -0.296944 10 O s + 94 -0.184420 11 C py 64 -0.160819 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821444D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201829 6 C s 2 0.179748 1 C s + 56 0.172339 7 C s 11 0.169184 2 C s + 20 0.166932 3 C s 29 0.167639 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920182D-01 + MO Center= 5.8D-01, -8.1D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227402 4 C s 47 -0.223569 6 C s + 20 0.166199 3 C s 33 0.162396 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859240D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194903 1 C s 11 -0.190273 2 C s + 38 0.183105 5 C s 42 0.164097 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512436D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261574 5 C s 42 0.240108 5 C s + 20 -0.185167 3 C s 11 0.155142 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835977D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208724 11 C s 29 0.192672 4 C s + 96 0.172066 11 C s 84 0.168348 10 O px + 85 -0.164706 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471521D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258323 13 O py 20 -0.174091 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135721D-01 + MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218193 7 C px 85 -0.181687 10 O py + 48 -0.170735 6 C px 11 0.152189 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914564D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.194797 13 O py 85 0.188631 10 O py + 58 0.184794 7 C py 94 -0.175380 11 C py + 48 -0.153755 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.321783D-01 + MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.196754 11 C py 22 -0.194621 3 C py + 13 0.185153 2 C py 85 0.185356 10 O py + 124 0.161307 17 H s 6 -0.151305 1 C s + 48 -0.150372 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099668D-01 + MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212880 8 O s 30 0.194625 4 C px + 57 -0.190871 7 C px 111 -0.168927 13 O px + 4 -0.164194 1 C py 12 0.158160 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985710D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288207 12 C py 41 0.218473 5 C pz + 76 0.209905 9 O py 40 -0.198008 5 C py + 105 0.172001 12 C s 78 -0.166931 9 O s + 101 0.167253 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863678D-01 + MO Center= 4.4D-01, -2.7D-01, -5.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204214 4 C px 51 0.163334 6 C s + 85 -0.159068 10 O py 97 -0.159155 11 C px + 126 0.158633 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.733256D-01 + MO Center= 3.3D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.274897 9 O s 77 0.240196 9 O pz + 113 -0.219914 13 O pz 51 0.161913 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709862D-01 + MO Center= -8.8D-01, -5.8D-01, 6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249566 8 O s 84 0.230197 10 O px + 66 -0.199966 8 O px 87 0.195234 10 O s + 67 -0.184524 8 O py 31 -0.165395 4 C py + 65 0.153270 8 O s 92 -0.151375 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599225D-01 + MO Center= -2.3D-01, 1.0D+00, 4.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222162 5 C px 102 0.200488 12 C px + 69 0.162285 8 O s 75 0.162649 9 O px + 86 -0.154294 10 O pz 95 -0.151452 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.536265D-01 + MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.280222 11 C pz 86 0.260362 10 O pz + 68 0.248202 8 O pz 90 0.165536 10 O pz + 99 0.157010 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501974D-01 + MO Center= 5.7D-01, -8.4D-01, -2.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230614 1 C py 12 0.222534 2 C px + 13 0.191052 2 C py 122 0.190743 16 H s + 3 0.170130 1 C px 49 -0.170188 6 C py + 120 -0.167505 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184801D-01 + MO Center= 4.5D-01, 2.7D+00, 1.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328694 5 C pz 130 0.259005 20 H s + 131 0.210740 20 H s 40 0.205989 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089459D-01 + MO Center= 4.4D-01, 3.2D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275153 9 O pz 104 -0.198303 12 C pz + 113 0.191971 13 O pz 22 0.181528 3 C py + 81 0.153846 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037509D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279353 10 O px 66 0.275798 8 O px + 53 -0.179739 6 C py 85 0.177075 10 O py + 87 0.177357 10 O s 97 0.170542 11 C px + 70 0.166722 8 O px 93 -0.158386 11 C px + 88 0.151683 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933767D-01 + MO Center= 7.4D-01, 4.0D-01, -1.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247766 13 O px 39 -0.235956 5 C px + 21 -0.221968 3 C px 30 0.202895 4 C px + 3 0.190338 1 C px 115 0.151432 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.832836D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216703 4 C py 4 0.195282 1 C py + 22 -0.189981 3 C py 23 0.168918 3 C pz + 13 -0.165321 2 C py 14 0.164712 2 C pz + 124 0.160198 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689096D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295215 9 O px 102 0.197688 12 C px + 79 0.187088 9 O px 57 -0.183310 7 C px + 30 -0.169957 4 C px 3 -0.163958 1 C px + 21 0.162490 3 C px 39 -0.156168 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638392D-01 + MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274662 13 O pz 117 0.188987 13 O pz + 5 -0.186028 1 C pz 32 -0.186786 4 C pz + 112 -0.170101 13 O py 49 -0.155988 6 C py + 77 0.152551 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.253150D-01 + MO Center= -1.7D+00, 1.4D-01, -5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.435861 10 O pz 68 -0.374997 8 O pz + 90 0.342329 10 O pz 72 -0.264660 8 O pz + 111 0.189933 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.129653D-01 + MO Center= 3.8D-01, 8.1D-01, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.443140 13 O px 75 -0.344508 9 O px + 115 0.328181 13 O px 79 -0.244601 9 O px + 86 -0.195832 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885443D-01 + MO Center= -1.8D+00, -2.0D-01, 3.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.439097 8 O py 71 0.289811 8 O py + 66 -0.280227 8 O px 76 -0.263993 9 O py + 51 0.251133 6 C s 85 0.208312 10 O py + 98 0.202695 11 C py 89 0.200047 10 O py + 52 -0.173855 6 C px 87 -0.174563 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844721D-01 + MO Center= -1.3D-01, 9.9D-01, 7.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.488136 9 O py 80 0.316929 9 O py + 67 0.234716 8 O py 42 -0.203779 5 C s + 114 0.186820 13 O s 71 0.158336 8 O py + 107 0.154462 12 C py 66 -0.153245 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.735212D-01 + MO Center= 4.0D-01, -1.4D+00, -3.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317913 6 C pz 32 0.289865 4 C pz + 14 0.240388 2 C pz 54 -0.233077 6 C pz + 5 -0.231762 1 C pz 68 0.220321 8 O pz + 36 0.205964 4 C pz 18 0.167983 2 C pz + 72 0.161667 8 O pz 9 -0.150347 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.608403D-01 + MO Center= 7.5D-01, -9.2D-01, -3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292486 3 C pz 59 -0.287749 7 C pz + 113 0.245106 13 O pz 14 -0.220237 2 C pz + 27 0.211938 3 C pz 117 0.200326 13 O pz + 5 0.194876 1 C pz 63 -0.173888 7 C pz + 18 -0.167922 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.443108D-02 + MO Center= -4.1D-01, -1.1D+00, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332049 11 C pz 36 0.318002 4 C pz + 54 0.282080 6 C pz 32 0.275246 4 C pz + 68 -0.276070 8 O pz 72 -0.265842 8 O pz + 9 -0.250467 1 C pz 99 0.246914 11 C pz + 59 -0.231347 7 C pz 63 -0.226597 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.943523D-02 + MO Center= 7.9D-01, -7.1D-01, 6.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.382291 2 C pz 9 0.374586 1 C pz + 27 -0.342926 3 C pz 63 -0.308902 7 C pz + 59 -0.290931 7 C pz 14 0.289212 2 C pz + 5 0.283773 1 C pz 102 0.274981 12 C px + 23 -0.257159 3 C pz 106 0.243727 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.733193D-03 + MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.490355 12 C px 106 0.411072 12 C px + 79 -0.346889 9 O px 75 -0.342892 9 O px + 129 0.320643 19 H s 133 -0.292970 21 H s + 27 0.221919 3 C pz 63 0.222207 7 C pz + 15 0.215764 2 C s 111 -0.202180 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.936421D-02 + MO Center= -2.6D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451049 4 C pz 95 -0.446307 11 C pz + 99 -0.430501 11 C pz 27 -0.328616 3 C pz + 54 0.318239 6 C pz 18 -0.310397 2 C pz + 32 0.289922 4 C pz 72 0.275616 8 O pz + 50 0.259410 6 C pz 68 0.253498 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.933764D-02 + MO Center= -2.5D+00, 1.1D+00, -1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327416 14 H s 87 -0.826551 10 O s + 96 0.507871 11 C s 52 0.439880 6 C px + 88 0.440582 10 O px 60 -0.376291 7 C s + 42 -0.361985 5 C s 129 0.354830 19 H s + 51 -0.276148 6 C s 84 0.274563 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.473611D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965605 18 H s 123 0.823985 16 H s + 33 -0.802231 4 C s 125 0.736454 17 H s + 24 -0.664873 3 C s 42 0.555648 5 C s + 121 0.497666 15 H s 15 -0.479453 2 C s + 114 0.459541 13 O s 6 -0.438947 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109043D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115312 5 C s 133 -1.134595 21 H s + 131 -0.977265 20 H s 129 -0.812395 19 H s + 105 -0.642476 12 C s 114 0.454431 13 O s + 125 -0.408233 17 H s 123 -0.402426 16 H s + 119 0.355417 14 H s 127 -0.324636 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.281720D-01 + MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.021041 17 H s 133 -0.798309 21 H s + 129 -0.756643 19 H s 24 -0.707695 3 C s + 45 -0.708184 5 C pz 114 -0.583018 13 O s + 131 0.544277 20 H s 42 0.502649 5 C s + 26 0.492774 3 C py 127 0.466355 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407938D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270192 16 H s 24 1.010058 3 C s + 121 -0.958229 15 H s 15 -0.918650 2 C s + 125 -0.851617 17 H s 33 -0.653739 4 C s + 127 0.627891 18 H s 6 0.597525 1 C s + 7 -0.589864 1 C px 129 -0.522956 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.507147D-01 + MO Center= 4.5D-01, -6.6D-01, -1.9D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.755953 12 C s 131 -0.646581 20 H s + 54 0.515843 6 C pz 33 0.483161 4 C s + 44 0.477842 5 C py 127 -0.476819 18 H s + 9 -0.473229 1 C pz 27 0.420965 3 C pz + 36 -0.392733 4 C pz 18 0.367990 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595035D-01 + MO Center= 6.6D-01, 1.2D+00, 5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.333144 20 H s 6 -0.788410 1 C s + 127 -0.773203 18 H s 133 -0.775038 21 H s + 121 0.706884 15 H s 96 0.636931 11 C s + 44 -0.614650 5 C py 45 -0.617520 5 C pz + 15 -0.579648 2 C s 33 0.543670 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672330D-01 + MO Center= 1.6D+00, 5.3D-02, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.373174 18 H s 123 -1.049504 16 H s + 129 1.022459 19 H s 16 0.921531 2 C px + 34 -0.901118 4 C px 33 -0.841635 4 C s + 43 0.834825 5 C px 6 0.771398 1 C s + 133 -0.751952 21 H s 125 -0.715919 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727915D-01 + MO Center= 8.3D-01, 1.7D+00, -4.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.179625 19 H s 133 -1.017769 21 H s + 43 0.927304 5 C px 123 0.914612 16 H s + 127 -0.696108 18 H s 16 -0.686763 2 C px + 125 0.618168 17 H s 62 0.561750 7 C py + 105 0.562030 12 C s 131 -0.564258 20 H s + + Vector 61 Occ=0.000000D+00 E= 1.836264D-01 + MO Center= -1.1D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.429325 15 H s 125 -1.118041 17 H s + 15 -1.057388 2 C s 60 0.997438 7 C s + 105 0.987665 12 C s 24 0.906508 3 C s + 8 0.780929 1 C py 26 -0.767673 3 C py + 7 0.691976 1 C px 35 0.672220 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147129D-01 + MO Center= -1.0D+00, -1.1D-01, -4.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.043948 11 C s 6 1.218883 1 C s + 105 1.019223 12 C s 52 0.871244 6 C px + 33 -0.799062 4 C s 121 -0.782113 15 H s + 51 -0.620823 6 C s 89 0.600785 10 O py + 87 -0.554119 10 O s 25 0.505556 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281253D-01 + MO Center= 1.1D-01, 1.4D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.021183 12 C s 42 -1.317635 5 C s + 44 1.028512 5 C py 96 -0.906620 11 C s + 24 -0.846018 3 C s 45 -0.732953 5 C pz + 107 0.712878 12 C py 60 -0.566728 7 C s + 15 0.562565 2 C s 116 -0.520799 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404451D-01 + MO Center= 1.3D-01, -7.8D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165927 7 C s 33 -1.054125 4 C s + 51 -1.005088 6 C s 16 0.985457 2 C px + 26 0.955576 3 C py 125 0.839006 17 H s + 62 -0.720807 7 C py 17 -0.686200 2 C py + 98 -0.673641 11 C py 69 -0.615433 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688820D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.557780 12 C py 42 1.437264 5 C s + 44 -1.010555 5 C py 6 -0.741792 1 C s + 53 -0.738696 6 C py 78 -0.700341 9 O s + 24 -0.681651 3 C s 8 -0.669760 1 C py + 45 0.630146 5 C pz 123 -0.601393 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805741D-01 + MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985368 4 C s 6 -1.475876 1 C s + 25 -1.403135 3 C px 96 1.117354 11 C s + 17 1.006836 2 C py 34 -0.983280 4 C px + 69 -0.885619 8 O s 97 -0.861399 11 C px + 51 0.798956 6 C s 7 -0.619798 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124234D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.278031 3 C s 108 1.536047 12 C pz + 78 -1.341261 9 O s 7 -1.257087 1 C px + 53 1.121594 6 C py 8 1.101586 1 C py + 26 0.997101 3 C py 34 0.904195 4 C px + 35 0.872722 4 C py 60 -0.854035 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161099D-01 + MO Center= 7.4D-01, -1.2D+00, -3.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.506420 2 C s 35 -1.553791 4 C py + 6 1.216079 1 C s 24 -1.177994 3 C s + 97 -1.141435 11 C px 16 -0.996623 2 C px + 61 -0.998137 7 C px 52 -0.951875 6 C px + 51 -0.913242 6 C s 8 0.881405 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.371589D-01 + MO Center= 3.8D-01, 3.0D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.195337 7 C s 108 1.912959 12 C pz + 8 -1.518590 1 C py 53 -1.520634 6 C py + 51 1.493327 6 C s 78 -1.300253 9 O s + 6 -1.103379 1 C s 24 -1.009132 3 C s + 116 0.895226 13 O py 17 -0.872319 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593627D-01 + MO Center= -3.4D-01, -7.0D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.923109 6 C s 97 -1.986623 11 C px + 33 -1.678431 4 C s 52 -1.491919 6 C px + 17 -1.456664 2 C py 96 -1.428881 11 C s + 61 1.132779 7 C px 53 0.839515 6 C py + 35 -0.677676 4 C py 60 0.664046 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.936911D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268341 1 C s 60 -2.184384 7 C s + 25 1.984142 3 C px 51 1.992673 6 C s + 98 -1.364165 11 C py 69 -1.297485 8 O s + 35 1.281304 4 C py 52 1.260536 6 C px + 61 1.185370 7 C px 15 -1.068751 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.914164D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465345 1 C s 53 2.352163 6 C py + 15 -2.301979 2 C s 24 -2.021070 3 C s + 33 1.999047 4 C s 8 1.754738 1 C py + 16 1.699991 2 C px 34 -1.682560 4 C px + 62 -1.650114 7 C py 26 -1.500516 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994200D-01 + MO Center= 3.6D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.168701 6 C py 6 2.038612 1 C s + 15 -1.876437 2 C s 24 -1.692406 3 C s + 8 1.679188 1 C py 61 1.663730 7 C px + 34 -1.639995 4 C px 33 1.578587 4 C s + 16 1.499448 2 C px 26 -1.332421 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127715D-01 + MO Center= 2.2D-01, 1.8D-01, 1.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.535465 6 C px 6 -1.342654 1 C s + 33 -1.311879 4 C s 60 -1.221063 7 C s + 15 1.211979 2 C s 7 -1.202442 1 C px + 24 1.175356 3 C s 35 -1.155339 4 C py + 62 1.060717 7 C py 61 0.918470 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02237249 y = -0.01680185 z = 0.08078702 + + moments of inertia (a.u.) + ------------------ + 2476.047383889053 68.165951485750 54.344518879814 + 68.165951485750 1593.993748835629 -45.820148301329 + 54.344518879814 -45.820148301329 3673.182157068433 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.657424 -0.527656 -0.527656 1.712735 + 1 0 1 0 0.245093 -0.414139 -0.414139 1.073370 + 1 0 0 1 -0.764454 -3.305935 -3.305935 5.847417 + + 2 2 0 0 -51.978488 -401.480577 -401.480577 750.982666 + 2 1 1 0 -6.601407 20.871267 20.871267 -48.343941 + 2 1 0 1 -0.002077 15.876915 15.876915 -31.755907 + 2 0 2 0 -44.774309 -660.325478 -660.325478 1275.876648 + 2 0 1 1 -2.978355 -6.879589 -6.879589 10.780823 + 2 0 0 2 -60.302824 -82.428335 -82.428335 104.553846 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-7.7D-06 hess= 1.3D-06 energy= -648.495630 mode=downhill + new step= 2.89 predicted energy= -648.495635 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32999988 -2.30991197 0.20982129 + 2 C 6.0000 1.98344447 -0.87317567 -0.37610715 + 3 C 6.0000 0.89652734 -2.96743096 0.16692688 + 4 C 6.0000 2.05919951 -2.24619445 -0.13343371 + 5 C 6.0000 0.44659815 3.47805892 -0.27996762 + 6 C 6.0000 -0.43280810 -0.92576656 -0.03850109 + 7 C 6.0000 0.75193388 -0.21843070 -0.32476572 + 8 O 8.0000 -2.81632115 -1.02904304 0.26616783 + 9 O 8.0000 0.46545522 1.84632324 1.54142719 + 10 O 8.0000 -1.90305389 0.98185104 -0.27187496 + 11 C 6.0000 -1.80124269 -0.36526171 0.00944633 + 12 C 6.0000 0.54210924 2.12424119 0.35140456 + 13 O 8.0000 0.76562489 1.15486532 -0.64381013 + 14 H 1.0000 -2.84608683 1.24611804 -0.20316969 + 15 H 1.0000 -1.24335047 -2.84836680 0.43324960 + 16 H 1.0000 2.86704641 -0.29145981 -0.60838088 + 17 H 1.0000 0.94770204 -4.03242320 0.36289804 + 18 H 1.0000 3.01986172 -2.74839962 -0.17419557 + 19 H 1.0000 -0.39093838 3.48737608 -0.98378304 + 20 H 1.0000 0.29833382 4.23298445 0.49209534 + 21 H 1.0000 1.35557279 3.69827511 -0.84836325 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.2597598948 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.5048892266 1.0447258787 5.8856887126 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1229.9 + Time prior to 1st pass: 1229.9 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954328153 -1.43D+03 2.88D-04 7.13D-04 1248.7 + d= 0,ls=0.0,diis 2 -648.4956319508 -1.99D-04 5.19D-05 1.15D-05 1254.4 + d= 0,ls=0.0,diis 3 -648.4956325384 -5.88D-07 2.99D-05 2.15D-05 1260.1 + d= 0,ls=0.0,diis 4 -648.4956346185 -2.08D-06 8.80D-06 1.57D-06 1265.8 + d= 0,ls=0.0,diis 5 -648.4956347466 -1.28D-07 3.70D-06 3.07D-07 1271.5 + + + Total DFT energy = -648.495634746570 + One electron energy = -2427.857980959625 + Coulomb energy = 1087.224244592607 + Exchange-Corr. energy = -86.121658274338 + Nuclear repulsion energy = 778.259759894786 + + Numeric. integr. density = 93.999970122294 + + Total iterative time = 41.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019852D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123245D+00 + MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327644 10 O s 83 0.305342 10 O s + 92 0.214038 11 C s 65 0.203493 8 O s + 69 0.186974 8 O s 114 0.183600 13 O s + 110 0.151313 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113727D+00 + MO Center= 3.2D-02, 1.2D+00, 1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327083 13 O s 110 0.290750 13 O s + 74 0.219977 9 O s 78 0.214196 9 O s + 101 0.208777 12 C s 87 -0.163724 10 O s + 83 -0.151586 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039811D+00 + MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.354614 13 O s 74 0.349164 9 O s + 78 0.345271 9 O s 110 -0.281297 13 O s + 104 0.217710 12 C pz 73 -0.158075 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + MO Center= -2.3D+00, -2.1D-01, 3.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377215 8 O s 65 0.351242 8 O s + 87 -0.351564 10 O s 83 -0.296835 10 O s + 94 -0.184204 11 C py 64 -0.160918 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.820744D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201696 6 C s 2 0.179684 1 C s + 56 0.172433 7 C s 11 0.169249 2 C s + 20 0.166992 3 C s 29 0.167640 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919204D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226817 4 C s 47 -0.222535 6 C s + 20 0.167005 3 C s 33 0.161894 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858802D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195069 1 C s 11 -0.191070 2 C s + 38 0.182293 5 C s 42 0.163460 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512536D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261489 5 C s 42 0.240073 5 C s + 20 -0.185252 3 C s 11 0.155235 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835710D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208785 11 C s 29 0.192638 4 C s + 96 0.172017 11 C s 84 0.168849 10 O px + 85 -0.164676 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.469934D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258434 13 O py 20 -0.174039 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136900D-01 + MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218390 7 C px 85 -0.181129 10 O py + 48 -0.170657 6 C px 11 0.152445 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913545D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.194591 13 O py 85 0.188117 10 O py + 58 0.184894 7 C py 94 -0.175272 11 C py + 48 -0.154125 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320637D-01 + MO Center= 1.4D-01, -1.0D+00, -7.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.196048 11 C py 22 -0.194574 3 C py + 13 0.184983 2 C py 85 0.184586 10 O py + 124 0.161359 17 H s 6 -0.151527 1 C s + 48 -0.150247 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.098936D-01 + MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212136 8 O s 30 0.194960 4 C px + 57 -0.191177 7 C px 111 -0.168804 13 O px + 4 -0.164268 1 C py 12 0.158641 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986154D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287840 12 C py 41 0.218032 5 C pz + 76 0.210422 9 O py 40 -0.198459 5 C py + 105 0.171848 12 C s 78 -0.167179 9 O s + 101 0.167245 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863567D-01 + MO Center= 4.4D-01, -2.5D-01, -5.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203535 4 C px 51 0.162550 6 C s + 85 -0.158584 10 O py 97 -0.158801 11 C px + 126 0.158031 18 H s 102 0.151190 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731529D-01 + MO Center= 3.5D-01, 6.7D-01, 2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.279692 9 O s 77 0.245068 9 O pz + 113 -0.221957 13 O pz 51 0.161299 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709267D-01 + MO Center= -9.1D-01, -6.1D-01, 5.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251854 8 O s 84 0.233923 10 O px + 66 -0.200016 8 O px 87 0.197795 10 O s + 67 -0.186625 8 O py 31 -0.165350 4 C py + 65 0.154402 8 O s 92 -0.152435 11 C s + 21 0.151256 3 C px + + Vector 32 Occ=2.000000D+00 E=-4.600558D-01 + MO Center= -2.3D-01, 1.0D+00, 4.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222213 5 C px 102 0.199455 12 C px + 75 0.163426 9 O px 69 0.162466 8 O s + 86 -0.155360 10 O pz 95 -0.151123 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535582D-01 + MO Center= -1.2D+00, 3.9D-02, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.279430 11 C pz 86 0.259538 10 O pz + 68 0.247926 8 O pz 90 0.165066 10 O pz + 99 0.156568 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501397D-01 + MO Center= 5.7D-01, -8.4D-01, -2.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230225 1 C py 12 0.221912 2 C px + 13 0.190453 2 C py 122 0.190487 16 H s + 49 -0.170100 6 C py 3 0.169009 1 C px + 120 -0.167060 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184651D-01 + MO Center= 4.5D-01, 2.7D+00, 2.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329017 5 C pz 130 0.258809 20 H s + 131 0.210627 20 H s 40 0.204688 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.088753D-01 + MO Center= 4.5D-01, 3.0D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274209 9 O pz 104 -0.197595 12 C pz + 113 0.193777 13 O pz 22 0.183026 3 C py + 81 0.153283 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037380D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279473 10 O px 66 0.277046 8 O px + 53 -0.179146 6 C py 85 0.178039 10 O py + 87 0.177275 10 O s 97 0.171527 11 C px + 70 0.167480 8 O px 93 -0.158288 11 C px + 51 -0.151553 6 C s 88 0.151627 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932882D-01 + MO Center= 7.4D-01, 4.0D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247584 13 O px 39 -0.234863 5 C px + 21 -0.221893 3 C px 30 0.202949 4 C px + 3 0.189936 1 C px 115 0.151240 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.833792D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216708 4 C py 4 0.195759 1 C py + 22 -0.189864 3 C py 23 0.169044 3 C pz + 13 -0.165237 2 C py 14 0.164306 2 C pz + 124 0.160459 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689610D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.294616 9 O px 102 0.197404 12 C px + 79 0.186670 9 O px 57 -0.182466 7 C px + 30 -0.170205 4 C px 3 -0.164518 1 C px + 21 0.161801 3 C px 39 -0.155405 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.636753D-01 + MO Center= 6.5D-01, -6.0D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274003 13 O pz 117 0.188595 13 O pz + 5 -0.186160 1 C pz 32 -0.186738 4 C pz + 112 -0.170913 13 O py 49 -0.157608 6 C py + 77 0.151464 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252501D-01 + MO Center= -1.7D+00, 1.5D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.433338 10 O pz 68 -0.373806 8 O pz + 90 0.340398 10 O pz 72 -0.263792 8 O pz + 111 0.193277 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.131226D-01 + MO Center= 3.6D-01, 8.0D-01, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.440480 13 O px 75 -0.343325 9 O px + 115 0.326102 13 O px 79 -0.243625 9 O px + 86 -0.198691 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885153D-01 + MO Center= -1.8D+00, -1.8D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435779 8 O py 71 0.287548 8 O py + 66 -0.279073 8 O px 76 -0.269276 9 O py + 51 0.250256 6 C s 85 0.206586 10 O py + 98 0.201487 11 C py 89 0.198465 10 O py + 80 -0.173672 9 O py 87 -0.173679 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844589D-01 + MO Center= -1.6D-01, 9.7D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484417 9 O py 80 0.314567 9 O py + 67 0.239455 8 O py 42 -0.202679 5 C s + 114 0.184603 13 O s 71 0.161558 8 O py + 66 -0.156215 8 O px 107 0.152906 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733925D-01 + MO Center= 4.0D-01, -1.4D+00, -3.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317976 6 C pz 32 0.289533 4 C pz + 14 0.238662 2 C pz 54 -0.232757 6 C pz + 5 -0.230474 1 C pz 68 0.220079 8 O pz + 36 0.205743 4 C pz 18 0.166797 2 C pz + 72 0.161449 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.607608D-01 + MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292101 3 C pz 59 -0.287603 7 C pz + 113 0.244979 13 O pz 14 -0.220973 2 C pz + 27 0.211715 3 C pz 117 0.200087 13 O pz + 5 0.195258 1 C pz 63 -0.173633 7 C pz + 18 -0.168551 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437111D-02 + MO Center= -4.1D-01, -1.1D+00, -1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331157 11 C pz 36 0.317646 4 C pz + 54 0.281660 6 C pz 32 0.274908 4 C pz + 68 -0.275334 8 O pz 72 -0.265082 8 O pz + 9 -0.250841 1 C pz 99 0.246410 11 C pz + 59 -0.230906 7 C pz 63 -0.226447 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.945285D-02 + MO Center= 7.9D-01, -6.9D-01, 6.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.381768 2 C pz 9 0.373285 1 C pz + 27 -0.340822 3 C pz 63 -0.307195 7 C pz + 14 0.288721 2 C pz 59 -0.289527 7 C pz + 5 0.282906 1 C pz 102 0.277721 12 C px + 23 -0.255640 3 C pz 106 0.246334 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.445638D-03 + MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.488127 12 C px 106 0.409638 12 C px + 79 -0.345610 9 O px 75 -0.341499 9 O px + 129 0.321485 19 H s 133 -0.291054 21 H s + 27 0.223843 3 C pz 63 0.224774 7 C pz + 15 0.215854 2 C s 111 -0.202144 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.934467D-02 + MO Center= -2.6D-01, -1.2D+00, -2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449827 4 C pz 95 -0.445050 11 C pz + 99 -0.429411 11 C pz 27 -0.328127 3 C pz + 54 0.319098 6 C pz 18 -0.309779 2 C pz + 32 0.289281 4 C pz 72 0.274951 8 O pz + 50 0.259213 6 C pz 68 0.253003 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.929548D-02 + MO Center= -2.5D+00, 1.1D+00, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327378 14 H s 87 -0.826417 10 O s + 96 0.507153 11 C s 52 0.440115 6 C px + 88 0.441091 10 O px 60 -0.375741 7 C s + 42 -0.361013 5 C s 129 0.354046 19 H s + 51 -0.275178 6 C s 84 0.274974 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472613D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964148 18 H s 123 0.822975 16 H s + 33 -0.801453 4 C s 125 0.735217 17 H s + 24 -0.664349 3 C s 42 0.557272 5 C s + 121 0.497981 15 H s 15 -0.479056 2 C s + 114 0.460565 13 O s 6 -0.438523 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108512D-01 + MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115647 5 C s 133 -1.130631 21 H s + 131 -0.976499 20 H s 129 -0.817666 19 H s + 105 -0.642089 12 C s 114 0.454249 13 O s + 125 -0.410438 17 H s 123 -0.402890 16 H s + 119 0.353849 14 H s 127 -0.326363 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280920D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.020012 17 H s 133 -0.801999 21 H s + 129 -0.753868 19 H s 24 -0.706685 3 C s + 45 -0.706449 5 C pz 114 -0.581802 13 O s + 131 0.540279 20 H s 42 0.505564 5 C s + 26 0.492343 3 C py 127 0.468257 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408242D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270873 16 H s 24 1.010818 3 C s + 121 -0.959350 15 H s 15 -0.918382 2 C s + 125 -0.850889 17 H s 33 -0.656099 4 C s + 127 0.628753 18 H s 6 0.596266 1 C s + 7 -0.591151 1 C px 129 -0.518651 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508810D-01 + MO Center= 4.5D-01, -5.9D-01, -1.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761004 12 C s 131 -0.685022 20 H s + 54 0.512491 6 C pz 44 0.494052 5 C py + 33 0.481506 4 C s 9 -0.470035 1 C pz + 127 -0.468640 18 H s 27 0.417445 3 C pz + 36 -0.390927 4 C pz 18 0.365294 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594553D-01 + MO Center= 6.7D-01, 1.2D+00, 5.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.311902 20 H s 6 -0.802745 1 C s + 127 -0.794200 18 H s 133 -0.771355 21 H s + 121 0.715315 15 H s 96 0.642967 11 C s + 45 -0.611880 5 C pz 44 -0.598265 5 C py + 15 -0.587312 2 C s 33 0.561844 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672593D-01 + MO Center= 1.6D+00, 1.2D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.357446 18 H s 123 -1.038028 16 H s + 129 1.036617 19 H s 16 0.913687 2 C px + 34 -0.892632 4 C px 43 0.848472 5 C px + 33 -0.827622 4 C s 133 -0.769626 21 H s + 6 0.759612 1 C s 125 -0.713656 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728075D-01 + MO Center= 8.5D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.167604 19 H s 133 -1.007784 21 H s + 123 0.923414 16 H s 43 0.918252 5 C px + 127 -0.703315 18 H s 16 -0.694649 2 C px + 125 0.623973 17 H s 131 -0.574646 20 H s + 62 0.568163 7 C py 105 0.563576 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.837279D-01 + MO Center= 2.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421746 15 H s 125 -1.119466 17 H s + 15 -1.055827 2 C s 60 0.999288 7 C s + 105 0.992165 12 C s 24 0.907043 3 C s + 8 0.780098 1 C py 26 -0.768877 3 C py + 7 0.687622 1 C px 35 0.673782 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.146814D-01 + MO Center= -9.9D-01, -8.8D-02, -6.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.030784 11 C s 6 1.215445 1 C s + 105 1.056428 12 C s 52 0.871162 6 C px + 33 -0.798826 4 C s 121 -0.788636 15 H s + 51 -0.614915 6 C s 89 0.591655 10 O py + 87 -0.547342 10 O s 25 0.505785 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281802D-01 + MO Center= 8.4D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.001598 12 C s 42 -1.307909 5 C s + 44 1.019861 5 C py 96 -0.949641 11 C s + 24 -0.847392 3 C s 45 -0.722870 5 C pz + 107 0.706577 12 C py 60 -0.574409 7 C s + 15 0.556298 2 C s 51 0.534034 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.403580D-01 + MO Center= 1.2D-01, -7.7D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165369 7 C s 33 -1.039273 4 C s + 51 -0.997728 6 C s 16 0.986851 2 C px + 26 0.950231 3 C py 125 0.838178 17 H s + 62 -0.723639 7 C py 17 -0.676398 2 C py + 98 -0.675459 11 C py 69 -0.610392 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689232D-01 + MO Center= 4.2D-01, 1.2D+00, 7.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.562815 12 C py 42 1.439861 5 C s + 44 -1.013532 5 C py 6 -0.743537 1 C s + 53 -0.738145 6 C py 78 -0.698507 9 O s + 24 -0.680008 3 C s 8 -0.671122 1 C py + 45 0.631317 5 C pz 123 -0.599595 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805697D-01 + MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985791 4 C s 6 -1.474192 1 C s + 25 -1.402149 3 C px 96 1.119244 11 C s + 17 1.008416 2 C py 34 -0.981559 4 C px + 69 -0.885542 8 O s 97 -0.861198 11 C px + 51 0.795646 6 C s 7 -0.618262 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124461D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.279241 3 C s 108 1.536606 12 C pz + 78 -1.343734 9 O s 7 -1.255538 1 C px + 53 1.120537 6 C py 8 1.095439 1 C py + 26 1.000023 3 C py 34 0.905335 4 C px + 35 0.871203 4 C py 60 -0.840820 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161182D-01 + MO Center= 7.4D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.502599 2 C s 35 -1.554526 4 C py + 6 1.207069 1 C s 24 -1.177532 3 C s + 97 -1.137627 11 C px 16 -0.991460 2 C px + 61 -0.992242 7 C px 52 -0.950778 6 C px + 51 -0.901871 6 C s 69 -0.882932 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.372189D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198701 7 C s 108 1.903822 12 C pz + 8 -1.525801 1 C py 51 1.515598 6 C s + 53 -1.520726 6 C py 78 -1.294396 9 O s + 6 -1.111546 1 C s 24 -1.007110 3 C s + 116 0.892679 13 O py 17 -0.882874 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.591346D-01 + MO Center= -3.4D-01, -7.0D-01, -9.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.914726 6 C s 97 -1.986524 11 C px + 33 -1.678020 4 C s 52 -1.485534 6 C px + 17 -1.456702 2 C py 96 -1.416352 11 C s + 61 1.132206 7 C px 53 0.836019 6 C py + 35 -0.680055 4 C py 60 0.662543 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.939330D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.264854 1 C s 60 -2.177500 7 C s + 25 1.987268 3 C px 51 1.994104 6 C s + 98 -1.360052 11 C py 69 -1.294807 8 O s + 35 1.284200 4 C py 52 1.256767 6 C px + 61 1.182803 7 C px 15 -1.073089 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.915799D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.461047 1 C s 53 2.349437 6 C py + 15 -2.303464 2 C s 24 -2.020431 3 C s + 33 1.999027 4 C s 8 1.751492 1 C py + 16 1.700805 2 C px 34 -1.679693 4 C px + 62 -1.652857 7 C py 26 -1.498127 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994994D-01 + MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.168744 6 C py 6 2.053637 1 C s + 15 -1.894759 2 C s 24 -1.706971 3 C s + 8 1.678831 1 C py 34 -1.646951 4 C px + 61 1.653266 7 C px 33 1.597375 4 C s + 16 1.507149 2 C px 26 -1.342547 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125163D-01 + MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.520110 6 C px 6 -1.304438 1 C s + 33 -1.283779 4 C s 60 -1.203078 7 C s + 7 -1.184670 1 C px 15 1.178476 2 C s + 24 1.147127 3 C s 35 -1.144881 4 C py + 62 1.041883 7 C py 61 0.930740 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 4 0 2020 2020 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02483688 y = -0.01712926 z = 0.08126314 + + moments of inertia (a.u.) + ------------------ + 2475.089715529111 70.174008413930 57.062577151448 + 70.174008413930 1594.625956202251 -44.648815900351 + 57.062577151448 -44.648815900351 3671.122130047183 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.664128 -0.420381 -0.420381 1.504889 + 1 0 1 0 0.248448 -0.398139 -0.398139 1.044726 + 1 0 0 1 -0.770344 -3.328016 -3.328016 5.885689 + + 2 2 0 0 -51.948838 -401.431441 -401.431441 750.914044 + 2 1 1 0 -6.572119 21.355530 21.355530 -49.283179 + 2 1 0 1 0.089490 16.620536 16.620536 -33.151583 + 2 0 2 0 -44.760483 -659.862970 -659.862970 1274.965457 + 2 0 1 1 -2.956881 -6.579694 -6.579694 10.202507 + 2 0 0 2 -60.300940 -82.668745 -82.668745 105.036549 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623609 -4.365101 0.396505 0.000118 0.000189 -0.000071 + 2 C 3.748167 -1.650063 -0.710739 -0.000053 0.000485 -0.000126 + 3 C 1.694191 -5.607631 0.315446 -0.000154 -0.000226 0.000066 + 4 C 3.891323 -4.244692 -0.252153 0.000085 -0.000108 0.000039 + 5 C 0.843948 6.572578 -0.529062 -0.000016 0.000131 0.000184 + 6 C -0.817889 -1.749445 -0.072757 0.000460 0.000532 0.000139 + 7 C 1.420949 -0.412774 -0.613718 -0.000042 -0.000764 -0.000124 + 8 O -5.322075 -1.944609 0.502984 -0.000109 -0.000104 -0.000114 + 9 O 0.879583 3.489045 2.912875 0.000159 -0.000004 -0.000537 + 10 O -3.596250 1.855429 -0.513769 -0.000076 0.000011 0.000175 + 11 C -3.403855 -0.690245 0.017851 -0.000366 0.000082 -0.000071 + 12 C 1.024438 4.014234 0.664058 -0.000028 0.000225 0.000593 + 13 O 1.446821 2.182379 -1.216625 -0.000148 0.000102 -0.000011 + 14 H -5.378324 2.354822 -0.383935 0.000112 -0.000027 -0.000081 + 15 H -2.349592 -5.382633 0.818723 0.000052 -0.000193 0.000066 + 16 H 5.417932 -0.550779 -1.149673 -0.000023 -0.000096 -0.000029 + 17 H 1.790897 -7.620175 0.685778 0.000059 0.000074 0.000037 + 18 H 5.706711 -5.193722 -0.329182 -0.000075 -0.000110 0.000008 + 19 H -0.738766 6.590185 -1.859080 0.000223 -0.000125 -0.000176 + 20 H 0.563769 7.999181 0.929925 -0.000082 -0.000043 0.000053 + 21 H 2.561661 6.988727 -1.603174 -0.000094 -0.000033 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.75 | + ---------------------------------------- + | WALL | 0.07 | 15.78 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -648.49563475 -1.1D-05 0.00053 0.00010 0.01409 0.04767 1400.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39231 -0.00008 + 2 Stretch 1 6 1.41000 0.00017 + 3 Stretch 1 15 1.08354 0.00007 + 4 Stretch 2 4 1.39636 0.00023 + 5 Stretch 2 7 1.39569 -0.00007 + 6 Stretch 2 16 1.08310 -0.00006 + 7 Stretch 3 4 1.40079 -0.00006 + 8 Stretch 3 17 1.08408 -0.00006 + 9 Stretch 4 18 1.08478 -0.00002 + 10 Stretch 5 12 1.49685 -0.00008 + 11 Stretch 5 19 1.09403 -0.00006 + 12 Stretch 5 20 1.08994 0.00002 + 13 Stretch 5 21 1.09444 -0.00007 + 14 Stretch 6 7 1.40921 -0.00016 + 15 Stretch 6 11 1.47955 0.00039 + 16 Stretch 7 13 1.40994 0.00023 + 17 Stretch 8 11 1.23972 0.00012 + 18 Stretch 9 12 1.22445 -0.00053 + 19 Stretch 10 11 1.37993 -0.00004 + 20 Stretch 10 14 0.98177 -0.00012 + 21 Stretch 12 13 1.40716 0.00014 + 22 Bend 1 3 4 119.64573 -0.00004 + 23 Bend 1 3 17 119.99661 0.00005 + 24 Bend 1 6 7 117.85333 -0.00006 + 25 Bend 1 6 11 115.69742 -0.00008 + 26 Bend 2 4 3 119.90141 -0.00003 + 27 Bend 2 4 18 119.78413 0.00009 + 28 Bend 2 7 6 120.91867 0.00010 + 29 Bend 2 7 13 116.10623 -0.00004 + 30 Bend 3 1 6 121.49313 0.00008 + 31 Bend 3 1 15 120.94624 -0.00014 + 32 Bend 3 4 18 120.31390 -0.00005 + 33 Bend 4 2 7 120.18255 -0.00004 + 34 Bend 4 2 16 121.40745 -0.00001 + 35 Bend 4 3 17 120.35747 -0.00001 + 36 Bend 5 12 9 127.67859 0.00008 + 37 Bend 5 12 13 109.56503 0.00002 + 38 Bend 6 1 15 117.56034 0.00007 + 39 Bend 6 7 13 122.88965 -0.00006 + 40 Bend 6 11 8 124.13722 0.00001 + 41 Bend 6 11 10 115.55995 -0.00003 + 42 Bend 7 2 16 118.40995 0.00006 + 43 Bend 7 6 11 126.44164 0.00014 + 44 Bend 7 13 12 120.62419 -0.00005 + 45 Bend 8 11 10 120.29822 0.00002 + 46 Bend 9 12 13 122.74840 -0.00010 + 47 Bend 11 10 14 108.62508 0.00002 + 48 Bend 12 5 19 109.14154 -0.00004 + 49 Bend 12 5 20 109.65401 -0.00002 + 50 Bend 12 5 21 110.36815 0.00000 + 51 Bend 19 5 20 110.22220 0.00007 + 52 Bend 19 5 21 107.45735 -0.00006 + 53 Bend 20 5 21 109.96780 0.00004 + 54 Torsion 1 3 4 2 0.55428 0.00002 + 55 Torsion 1 3 4 18 -179.72052 0.00002 + 56 Torsion 1 6 7 2 0.76727 0.00002 + 57 Torsion 1 6 7 13 177.27377 0.00004 + 58 Torsion 1 6 11 8 1.00941 -0.00006 + 59 Torsion 1 6 11 10 -178.20840 -0.00003 + 60 Torsion 2 4 3 17 -179.60345 0.00001 + 61 Torsion 2 7 6 11 -178.18194 0.00006 + 62 Torsion 2 7 13 12 -110.07074 0.00003 + 63 Torsion 3 1 6 7 -0.43126 0.00001 + 64 Torsion 3 1 6 11 178.63064 -0.00003 + 65 Torsion 3 4 2 7 -0.22215 0.00001 + 66 Torsion 3 4 2 16 179.86742 -0.00000 + 67 Torsion 4 2 7 6 -0.45174 -0.00003 + 68 Torsion 4 2 7 13 -177.18516 -0.00005 + 69 Torsion 4 3 1 6 -0.22204 -0.00003 + 70 Torsion 4 3 1 15 179.57460 -0.00001 + 71 Torsion 5 12 13 7 -173.22293 0.00002 + 72 Torsion 6 1 3 17 179.93512 -0.00002 + 73 Torsion 6 7 2 16 179.46135 -0.00002 + 74 Torsion 6 7 13 12 73.26664 -0.00000 + 75 Torsion 6 11 10 14 -179.46008 -0.00005 + 76 Torsion 7 2 4 18 -179.94881 0.00001 + 77 Torsion 7 6 1 15 179.76547 -0.00001 + 78 Torsion 7 6 11 8 179.97838 -0.00010 + 79 Torsion 7 6 11 10 0.76057 -0.00007 + 80 Torsion 7 13 12 9 7.73272 -0.00002 + 81 Torsion 8 11 10 14 1.28975 -0.00002 + 82 Torsion 9 12 5 19 -120.44087 -0.00009 + 83 Torsion 9 12 5 20 0.38895 -0.00004 + 84 Torsion 9 12 5 21 121.68083 0.00001 + 85 Torsion 11 6 1 15 -1.17263 -0.00004 + 86 Torsion 11 6 7 13 -1.67543 0.00008 + 87 Torsion 13 7 2 16 2.72793 -0.00004 + 88 Torsion 13 12 5 19 60.57468 -0.00012 + 89 Torsion 13 12 5 20 -178.59550 -0.00007 + 90 Torsion 13 12 5 21 -57.30362 -0.00002 + 91 Torsion 15 1 3 17 -0.26823 -0.00001 + 92 Torsion 16 2 4 18 0.14075 -0.00000 + 93 Torsion 17 3 4 18 0.12175 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1302.7 + Time prior to 1st pass: 1302.7 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956121438 -1.43D+03 1.05D-04 9.91D-05 1321.3 + d= 0,ls=0.0,diis 2 -648.4956390141 -2.69D-05 2.37D-05 2.54D-06 1327.0 + d= 0,ls=0.0,diis 3 -648.4956387074 3.07D-07 1.45D-05 7.61D-06 1332.7 + d= 0,ls=0.0,diis 4 -648.4956394360 -7.29D-07 3.90D-06 2.54D-07 1338.4 + + + Total DFT energy = -648.495639435973 + One electron energy = -2427.952162954282 + Coulomb energy = 1087.271707164143 + Exchange-Corr. energy = -86.121634841611 + Nuclear repulsion energy = 778.306451195778 + + Numeric. integr. density = 93.999969711037 + + Total iterative time = 35.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019850D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123216D+00 + MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327014 10 O s 83 0.304712 10 O s + 92 0.213811 11 C s 65 0.203352 8 O s + 69 0.186898 8 O s 114 0.184879 13 O s + 110 0.152410 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113695D+00 + MO Center= 2.4D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327497 13 O s 110 0.291041 13 O s + 74 0.218856 9 O s 78 0.213144 9 O s + 101 0.208205 12 C s 87 -0.164469 10 O s + 83 -0.152317 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039785D+00 + MO Center= 5.6D-01, 1.5D+00, 5.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353709 13 O s 74 0.349823 9 O s + 78 0.346003 9 O s 110 -0.280499 13 O s + 104 0.217687 12 C pz 73 -0.158378 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030209D+00 + MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377070 8 O s 65 0.351116 8 O s + 87 -0.351909 10 O s 83 -0.297114 10 O s + 94 -0.184139 11 C py 64 -0.160861 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.820930D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201628 6 C s 2 0.179637 1 C s + 56 0.172413 7 C s 11 0.169327 2 C s + 20 0.166993 3 C s 29 0.167732 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919504D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227004 4 C s 47 -0.222873 6 C s + 20 0.166700 3 C s 33 0.161990 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859266D-01 + MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195096 1 C s 11 -0.190839 2 C s + 38 0.182267 5 C s 42 0.163453 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512320D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261644 5 C s 42 0.240239 5 C s + 20 -0.185179 3 C s 11 0.155095 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836095D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208568 11 C s 29 0.192665 4 C s + 96 0.171822 11 C s 84 0.168562 10 O px + 85 -0.164283 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470533D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258460 13 O py 20 -0.174047 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136695D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218297 7 C px 85 -0.180738 10 O py + 48 -0.171133 6 C px 11 0.152428 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914104D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.194321 13 O py 85 0.188432 10 O py + 58 0.184705 7 C py 94 -0.175429 11 C py + 48 -0.153702 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320811D-01 + MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.196098 11 C py 22 -0.194438 3 C py + 13 0.185022 2 C py 85 0.184638 10 O py + 124 0.161265 17 H s 6 -0.151499 1 C s + 48 -0.150352 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099074D-01 + MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211957 8 O s 30 0.195100 4 C px + 57 -0.191135 7 C px 111 -0.169048 13 O px + 4 -0.164390 1 C py 12 0.158609 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985790D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287740 12 C py 41 0.217757 5 C pz + 76 0.210149 9 O py 40 -0.198826 5 C py + 105 0.172104 12 C s 78 -0.167561 9 O s + 101 0.167532 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863782D-01 + MO Center= 4.4D-01, -2.5D-01, -5.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203288 4 C px 51 0.162414 6 C s + 85 -0.158289 10 O py 97 -0.158583 11 C px + 126 0.157847 18 H s 102 0.151505 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731355D-01 + MO Center= 3.5D-01, 6.8D-01, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.281402 9 O s 77 0.246581 9 O pz + 113 -0.223086 13 O pz 51 0.161130 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709032D-01 + MO Center= -9.2D-01, -6.3D-01, 5.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252157 8 O s 84 0.235356 10 O px + 66 -0.199662 8 O px 87 0.198751 10 O s + 67 -0.187073 8 O py 31 -0.165636 4 C py + 65 0.154513 8 O s 21 0.152486 3 C px + 92 -0.152575 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.600694D-01 + MO Center= -2.3D-01, 1.0D+00, 4.1D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222118 5 C px 102 0.198739 12 C px + 69 0.162986 8 O s 75 0.163381 9 O px + 86 -0.156242 10 O pz 95 -0.151816 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535416D-01 + MO Center= -1.2D+00, 3.9D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278650 11 C pz 86 0.258634 10 O pz + 68 0.247886 8 O pz 90 0.164500 10 O pz + 99 0.156233 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501428D-01 + MO Center= 5.6D-01, -8.3D-01, -2.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229988 1 C py 12 0.221709 2 C px + 13 0.190322 2 C py 122 0.190335 16 H s + 49 -0.170011 6 C py 3 0.168964 1 C px + 120 -0.166986 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.183719D-01 + MO Center= 4.5D-01, 2.7D+00, 2.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328577 5 C pz 130 0.258611 20 H s + 131 0.210545 20 H s 40 0.204574 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.088329D-01 + MO Center= 4.5D-01, 3.6D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274484 9 O pz 104 -0.197511 12 C pz + 113 0.194140 13 O pz 22 0.182901 3 C py + 81 0.153494 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037475D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279250 10 O px 66 0.277293 8 O px + 53 -0.178969 6 C py 85 0.177929 10 O py + 87 0.177117 10 O s 97 0.171639 11 C px + 70 0.167590 8 O px 93 -0.158194 11 C px + 51 -0.152380 6 C s 88 0.151518 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933226D-01 + MO Center= 7.4D-01, 3.9D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247877 13 O px 39 -0.233602 5 C px + 21 -0.222220 3 C px 30 0.203540 4 C px + 3 0.190004 1 C px 115 0.151452 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.834118D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216747 4 C py 4 0.196191 1 C py + 22 -0.190458 3 C py 23 0.168781 3 C pz + 13 -0.165473 2 C py 14 0.163986 2 C pz + 124 0.160841 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689136D-01 + MO Center= 2.5D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.294656 9 O px 102 0.197733 12 C px + 79 0.186655 9 O px 57 -0.182272 7 C px + 30 -0.169432 4 C px 3 -0.163851 1 C px + 21 0.160738 3 C px 39 -0.155258 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.636810D-01 + MO Center= 6.5D-01, -6.0D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273981 13 O pz 117 0.188615 13 O pz + 5 -0.186116 1 C pz 32 -0.186742 4 C pz + 112 -0.170744 13 O py 49 -0.157801 6 C py + 77 0.151591 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252301D-01 + MO Center= -1.7D+00, 1.5D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.431747 10 O pz 68 -0.372793 8 O pz + 90 0.339221 10 O pz 72 -0.263076 8 O pz + 111 0.196207 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.131974D-01 + MO Center= 3.5D-01, 7.9D-01, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.438126 13 O px 75 -0.343107 9 O px + 115 0.324392 13 O px 79 -0.243295 9 O px + 86 -0.201559 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884704D-01 + MO Center= -1.8D+00, -1.8D-01, 3.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435014 8 O py 71 0.287010 8 O py + 66 -0.278371 8 O px 76 -0.271027 9 O py + 51 0.250105 6 C s 85 0.206070 10 O py + 98 0.201191 11 C py 89 0.197996 10 O py + 80 -0.174821 9 O py 87 -0.173394 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844200D-01 + MO Center= -1.7D-01, 9.6D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483284 9 O py 80 0.313880 9 O py + 67 0.240989 8 O py 42 -0.202373 5 C s + 114 0.183907 13 O s 71 0.162622 8 O py + 66 -0.156779 8 O px 107 0.152651 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733961D-01 + MO Center= 4.0D-01, -1.4D+00, -2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317775 6 C pz 32 0.289274 4 C pz + 14 0.238261 2 C pz 54 -0.232471 6 C pz + 5 -0.230357 1 C pz 68 0.220255 8 O pz + 36 0.205551 4 C pz 18 0.166492 2 C pz + 72 0.161542 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.607252D-01 + MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292121 3 C pz 59 -0.287597 7 C pz + 113 0.245027 13 O pz 14 -0.220867 2 C pz + 27 0.211718 3 C pz 117 0.200136 13 O pz + 5 0.194955 1 C pz 63 -0.173686 7 C pz + 18 -0.168464 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437436D-02 + MO Center= -4.1D-01, -1.1D+00, -1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.330737 11 C pz 36 0.317695 4 C pz + 54 0.281506 6 C pz 32 0.274897 4 C pz + 68 -0.275057 8 O pz 72 -0.264801 8 O pz + 9 -0.250976 1 C pz 99 0.246145 11 C pz + 59 -0.230982 7 C pz 63 -0.226612 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.952307D-02 + MO Center= 7.9D-01, -6.8D-01, 6.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.381381 2 C pz 9 0.372722 1 C pz + 27 -0.339997 3 C pz 63 -0.306332 7 C pz + 14 0.288371 2 C pz 59 -0.288729 7 C pz + 5 0.282519 1 C pz 102 0.279467 12 C px + 23 -0.255074 3 C pz 106 0.247752 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.405973D-03 + MO Center= 5.6D-01, 1.2D+00, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.486838 12 C px 106 0.408571 12 C px + 79 -0.344613 9 O px 75 -0.340565 9 O px + 129 0.321356 19 H s 133 -0.289855 21 H s + 27 0.225247 3 C pz 63 0.226073 7 C pz + 15 0.215841 2 C s 111 -0.202033 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.940211D-02 + MO Center= -2.6D-01, -1.2D+00, -1.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449707 4 C pz 95 -0.444686 11 C pz + 99 -0.429163 11 C pz 27 -0.327934 3 C pz + 54 0.319412 6 C pz 18 -0.310129 2 C pz + 32 0.289174 4 C pz 72 0.274828 8 O pz + 50 0.259058 6 C pz 68 0.252874 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.924320D-02 + MO Center= -2.5D+00, 1.1D+00, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327302 14 H s 87 -0.825982 10 O s + 96 0.506489 11 C s 52 0.440156 6 C px + 88 0.441222 10 O px 60 -0.375063 7 C s + 42 -0.361231 5 C s 129 0.353792 19 H s + 51 -0.275309 6 C s 84 0.275183 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472843D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965360 18 H s 123 0.823693 16 H s + 33 -0.802557 4 C s 125 0.735919 17 H s + 24 -0.664530 3 C s 42 0.555400 5 C s + 121 0.497886 15 H s 15 -0.479012 2 C s + 114 0.460050 13 O s 6 -0.438435 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108421D-01 + MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117245 5 C s 133 -1.130003 21 H s + 131 -0.975961 20 H s 129 -0.821054 19 H s + 105 -0.642175 12 C s 114 0.454380 13 O s + 125 -0.408452 17 H s 123 -0.402651 16 H s + 119 0.353297 14 H s 127 -0.324815 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280895D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019656 17 H s 133 -0.802729 21 H s + 129 -0.751221 19 H s 24 -0.705857 3 C s + 45 -0.706693 5 C pz 114 -0.582737 13 O s + 131 0.543249 20 H s 42 0.502235 5 C s + 26 0.492294 3 C py 127 0.467946 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408162D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270121 16 H s 24 1.011574 3 C s + 121 -0.958816 15 H s 15 -0.918849 2 C s + 125 -0.852086 17 H s 33 -0.655631 4 C s + 127 0.628985 18 H s 6 0.595733 1 C s + 7 -0.591242 1 C px 129 -0.517283 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509021D-01 + MO Center= 4.5D-01, -5.8D-01, -1.2D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761062 12 C s 131 -0.687733 20 H s + 54 0.512474 6 C pz 44 0.495797 5 C py + 33 0.480948 4 C s 9 -0.469963 1 C pz + 127 -0.466575 18 H s 27 0.417218 3 C pz + 36 -0.391166 4 C pz 18 0.365182 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594839D-01 + MO Center= 6.7D-01, 1.1D+00, 4.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.308041 20 H s 6 -0.804158 1 C s + 127 -0.795792 18 H s 133 -0.773382 21 H s + 121 0.716363 15 H s 96 0.643363 11 C s + 45 -0.608652 5 C pz 44 -0.596460 5 C py + 15 -0.587837 2 C s 33 0.563501 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672538D-01 + MO Center= 1.6D+00, 1.1D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.360147 18 H s 123 -1.041439 16 H s + 129 1.035294 19 H s 16 0.916469 2 C px + 34 -0.894997 4 C px 43 0.846924 5 C px + 33 -0.826905 4 C s 133 -0.768370 21 H s + 6 0.758812 1 C s 125 -0.716862 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727961D-01 + MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168441 19 H s 133 -1.008105 21 H s + 43 0.919288 5 C px 123 0.919650 16 H s + 127 -0.698908 18 H s 16 -0.691943 2 C px + 125 0.622321 17 H s 131 -0.578417 20 H s + 62 0.566677 7 C py 105 0.564721 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.836967D-01 + MO Center= 1.6D-03, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421246 15 H s 125 -1.117400 17 H s + 15 -1.056462 2 C s 60 0.997499 7 C s + 105 0.992804 12 C s 24 0.906363 3 C s + 8 0.779017 1 C py 26 -0.767346 3 C py + 7 0.687278 1 C px 35 0.672910 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147302D-01 + MO Center= -9.8D-01, -8.0D-02, -6.8D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.025285 11 C s 6 1.215168 1 C s + 105 1.066355 12 C s 52 0.872047 6 C px + 33 -0.796472 4 C s 121 -0.787288 15 H s + 51 -0.610140 6 C s 89 0.589954 10 O py + 87 -0.546729 10 O s 25 0.505396 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.282396D-01 + MO Center= 7.5D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.995435 12 C s 42 -1.306672 5 C s + 44 1.017941 5 C py 96 -0.960612 11 C s + 24 -0.847080 3 C s 45 -0.721102 5 C pz + 107 0.706564 12 C py 60 -0.573145 7 C s + 15 0.552638 2 C s 51 0.540143 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.404260D-01 + MO Center= 1.2D-01, -7.7D-01, -8.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.164394 7 C s 33 -1.040868 4 C s + 51 -0.999497 6 C s 16 0.986634 2 C px + 26 0.950395 3 C py 125 0.837962 17 H s + 62 -0.724931 7 C py 17 -0.677202 2 C py + 98 -0.673308 11 C py 69 -0.611664 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688632D-01 + MO Center= 4.2D-01, 1.2D+00, 7.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.563634 12 C py 42 1.441067 5 C s + 44 -1.015000 5 C py 6 -0.738801 1 C s + 53 -0.735334 6 C py 78 -0.699904 9 O s + 24 -0.677289 3 C s 8 -0.671388 1 C py + 45 0.631230 5 C pz 123 -0.598593 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806161D-01 + MO Center= 1.8D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.989106 4 C s 6 -1.477325 1 C s + 25 -1.403910 3 C px 96 1.123723 11 C s + 17 1.010744 2 C py 34 -0.983708 4 C px + 69 -0.887157 8 O s 97 -0.861399 11 C px + 51 0.796126 6 C s 7 -0.618426 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124604D-01 + MO Center= 5.9D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.296465 3 C s 108 1.522446 12 C pz + 78 -1.332150 9 O s 7 -1.268255 1 C px + 53 1.114498 6 C py 8 1.088387 1 C py + 26 1.007346 3 C py 34 0.907225 4 C px + 35 0.889779 4 C py 60 -0.842759 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160366D-01 + MO Center= 7.2D-01, -1.1D+00, -2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.495398 2 C s 35 -1.543276 4 C py + 6 1.205100 1 C s 24 -1.149906 3 C s + 97 -1.140173 11 C px 16 -0.993588 2 C px + 61 -0.990528 7 C px 52 -0.947861 6 C px + 51 -0.907414 6 C s 8 0.886773 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372999D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201102 7 C s 108 1.905008 12 C pz + 8 -1.523848 1 C py 51 1.523702 6 C s + 53 -1.515450 6 C py 78 -1.295086 9 O s + 6 -1.112743 1 C s 24 -1.000313 3 C s + 116 0.893186 13 O py 17 -0.887629 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593250D-01 + MO Center= -3.4D-01, -6.9D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.916314 6 C s 97 -1.994070 11 C px + 33 -1.676684 4 C s 52 -1.485354 6 C px + 17 -1.453745 2 C py 96 -1.417530 11 C s + 61 1.133424 7 C px 53 0.846982 6 C py + 35 -0.678083 4 C py 60 0.650777 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.939953D-01 + MO Center= 1.7D-01, -1.1D+00, -4.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266478 1 C s 60 -2.176907 7 C s + 25 1.984310 3 C px 51 1.983963 6 C s + 98 -1.361582 11 C py 69 -1.294613 8 O s + 35 1.285713 4 C py 52 1.260215 6 C px + 61 1.180768 7 C px 15 -1.073652 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.915782D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.463559 1 C s 53 2.354914 6 C py + 15 -2.306133 2 C s 24 -2.024839 3 C s + 33 2.003199 4 C s 8 1.757065 1 C py + 16 1.704306 2 C px 34 -1.684479 4 C px + 62 -1.655553 7 C py 61 1.508450 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.994203D-01 + MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.160234 6 C py 6 2.047836 1 C s + 15 -1.889120 2 C s 24 -1.704225 3 C s + 8 1.673932 1 C py 34 -1.643689 4 C px + 61 1.643674 7 C px 33 1.595561 4 C s + 16 1.501934 2 C px 26 -1.339854 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125878D-01 + MO Center= 2.0D-01, 2.0D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.533362 6 C px 6 -1.302863 1 C s + 33 -1.285499 4 C s 60 -1.204544 7 C s + 7 -1.193504 1 C px 15 1.178085 2 C s + 35 -1.155856 4 C py 24 1.148124 3 C s + 62 1.048537 7 C py 61 0.946491 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02563985 y = -0.01712049 z = 0.08205415 + + moments of inertia (a.u.) + ------------------ + 2475.426595228053 71.400942098101 58.495179955927 + 71.400942098101 1593.872006524329 -44.600090310372 + 58.495179955927 -44.600090310372 3670.343433514033 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.666822 -0.385207 -0.385207 1.437237 + 1 0 1 0 0.247949 -0.398923 -0.398923 1.045796 + 1 0 0 1 -0.773583 -3.362679 -3.362679 5.951775 + + 2 2 0 0 -51.943308 -401.201179 -401.201179 750.459049 + 2 1 1 0 -6.555734 21.660765 21.660765 -49.877264 + 2 1 0 1 0.122884 17.004825 17.004825 -33.886767 + 2 0 2 0 -44.763062 -659.908693 -659.908693 1275.054325 + 2 0 1 1 -2.952628 -6.568485 -6.568485 10.184341 + 2 0 0 2 -60.306890 -82.724346 -82.724346 105.141802 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-5.8D-06 hess= 1.1D-06 energy= -648.495639 mode=accept + new step= 1.00 predicted energy= -648.495639 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32970022 -2.31014687 0.21054190 + 2 C 6.0000 1.98362350 -0.87350379 -0.37651669 + 3 C 6.0000 0.89688407 -2.96766258 0.16636059 + 4 C 6.0000 2.05936326 -2.24656140 -0.13467489 + 5 C 6.0000 0.44726971 3.47805084 -0.28020113 + 6 C 6.0000 -0.43241085 -0.92597340 -0.03738912 + 7 C 6.0000 0.75239412 -0.21841115 -0.32417026 + 8 O 8.0000 -2.81527693 -1.02796317 0.27022862 + 9 O 8.0000 0.45744756 1.84704269 1.54188349 + 10 O 8.0000 -1.90251597 0.98113726 -0.27399107 + 11 C 6.0000 -1.80035147 -0.36514779 0.01087310 + 12 C 6.0000 0.53919873 2.12417025 0.35170422 + 13 O 8.0000 0.76657260 1.15479921 -0.64243232 + 14 H 1.0000 -2.84572276 1.24596598 -0.20545397 + 15 H 1.0000 -1.24327001 -2.84800097 0.43433261 + 16 H 1.0000 2.86704866 -0.29157221 -0.60923056 + 17 H 1.0000 0.94787516 -4.03279180 0.36210751 + 18 H 1.0000 3.02011898 -2.74852732 -0.17677584 + 19 H 1.0000 -0.38984816 3.48921014 -0.98459819 + 20 H 1.0000 0.29923737 4.23347795 0.49143630 + 21 H 1.0000 1.35767075 3.69663699 -0.84695006 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.3064511958 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4372370500 1.0457960912 5.9517748752 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495639435973 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623043 -4.365545 0.397866 0.000019 0.000071 -0.000030 + 2 C 3.748505 -1.650683 -0.711513 -0.000102 0.000285 -0.000056 + 3 C 1.694865 -5.608069 0.314376 -0.000005 -0.000055 -0.000006 + 4 C 3.891632 -4.245385 -0.254499 0.000023 -0.000082 0.000042 + 5 C 0.845217 6.572563 -0.529503 0.000044 0.000086 0.000109 + 6 C -0.817138 -1.749836 -0.070655 0.000159 0.000375 0.000217 + 7 C 1.421819 -0.412737 -0.612593 0.000163 -0.000497 -0.000230 + 8 O -5.320102 -1.942569 0.510658 0.000024 0.000047 -0.000158 + 9 O 0.864451 3.490405 2.913737 0.000111 0.000010 -0.000037 + 10 O -3.595234 1.854081 -0.517768 0.000113 -0.000157 0.000220 + 11 C -3.402171 -0.690029 0.020547 -0.000198 -0.000043 -0.000067 + 12 C 1.018938 4.014100 0.664625 -0.000052 0.000129 0.000145 + 13 O 1.448612 2.182254 -1.214021 -0.000149 0.000038 -0.000044 + 14 H -5.377636 2.354534 -0.388252 -0.000164 0.000108 -0.000089 + 15 H -2.349440 -5.381941 0.820770 0.000026 -0.000110 0.000047 + 16 H 5.417936 -0.550992 -1.151279 -0.000017 -0.000045 -0.000043 + 17 H 1.791224 -7.620871 0.684284 0.000031 0.000024 0.000063 + 18 H 5.707197 -5.193964 -0.334058 -0.000040 -0.000066 -0.000018 + 19 H -0.736706 6.593651 -1.860621 0.000127 -0.000098 -0.000118 + 20 H 0.565477 8.000113 0.928680 -0.000090 -0.000019 0.000016 + 21 H 2.565626 6.985631 -1.600504 -0.000022 -0.000003 0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.71 | + ---------------------------------------- + | WALL | 0.07 | 15.71 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -648.49563944 -4.7D-06 0.00019 0.00006 0.00281 0.01513 1469.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39240 -0.00001 + 2 Stretch 1 6 1.40995 0.00010 + 3 Stretch 1 15 1.08350 0.00004 + 4 Stretch 2 4 1.39625 0.00013 + 5 Stretch 2 7 1.39564 -0.00012 + 6 Stretch 2 16 1.08316 -0.00003 + 7 Stretch 3 4 1.40070 -0.00006 + 8 Stretch 3 17 1.08417 -0.00001 + 9 Stretch 4 18 1.08480 -0.00000 + 10 Stretch 5 12 1.49691 -0.00005 + 11 Stretch 5 19 1.09410 -0.00002 + 12 Stretch 5 20 1.08996 0.00001 + 13 Stretch 5 21 1.09445 -0.00004 + 14 Stretch 6 7 1.40949 -0.00003 + 15 Stretch 6 11 1.47923 0.00019 + 16 Stretch 7 13 1.40968 0.00012 + 17 Stretch 8 11 1.23962 -0.00008 + 18 Stretch 9 12 1.22475 -0.00005 + 19 Stretch 10 11 1.37988 -0.00007 + 20 Stretch 10 14 0.98207 0.00018 + 21 Stretch 12 13 1.40701 0.00016 + 22 Bend 1 3 4 119.65703 -0.00001 + 23 Bend 1 3 17 119.97533 0.00002 + 24 Bend 1 6 7 117.86348 -0.00006 + 25 Bend 1 6 11 115.71102 -0.00003 + 26 Bend 2 4 3 119.89877 -0.00001 + 27 Bend 2 4 18 119.75950 0.00004 + 28 Bend 2 7 6 120.90185 0.00008 + 29 Bend 2 7 13 116.09753 -0.00001 + 30 Bend 3 1 6 121.47832 0.00001 + 31 Bend 3 1 15 120.99051 -0.00007 + 32 Bend 3 4 18 120.34118 -0.00003 + 33 Bend 4 2 7 120.19516 -0.00001 + 34 Bend 4 2 16 121.41948 -0.00001 + 35 Bend 4 3 17 120.36748 -0.00001 + 36 Bend 5 12 9 127.64570 0.00001 + 37 Bend 5 12 13 109.55942 -0.00002 + 38 Bend 6 1 15 117.53082 0.00005 + 39 Bend 6 7 13 122.91564 -0.00006 + 40 Bend 6 11 8 124.14213 0.00003 + 41 Bend 6 11 10 115.57146 -0.00001 + 42 Bend 7 2 16 118.38528 0.00002 + 43 Bend 7 6 11 126.41758 0.00009 + 44 Bend 7 13 12 120.66305 -0.00003 + 45 Bend 8 11 10 120.28140 -0.00002 + 46 Bend 9 12 13 122.78644 0.00000 + 47 Bend 11 10 14 108.65074 0.00008 + 48 Bend 12 5 19 109.14684 -0.00004 + 49 Bend 12 5 20 109.65411 0.00000 + 50 Bend 12 5 21 110.37449 -0.00000 + 51 Bend 19 5 20 110.16983 0.00004 + 52 Bend 19 5 21 107.51908 -0.00002 + 53 Bend 20 5 21 109.94743 0.00002 + 54 Torsion 1 3 4 2 0.56731 0.00002 + 55 Torsion 1 3 4 18 -179.70359 0.00002 + 56 Torsion 1 6 7 2 0.77965 0.00001 + 57 Torsion 1 6 7 13 177.29551 0.00003 + 58 Torsion 1 6 11 8 1.16318 -0.00007 + 59 Torsion 1 6 11 10 -178.02207 -0.00004 + 60 Torsion 2 4 3 17 -179.58146 0.00002 + 61 Torsion 2 7 6 11 -178.14854 0.00005 + 62 Torsion 2 7 13 12 -110.30824 -0.00000 + 63 Torsion 3 1 6 7 -0.45195 0.00001 + 64 Torsion 3 1 6 11 178.59079 -0.00002 + 65 Torsion 3 4 2 7 -0.24317 0.00000 + 66 Torsion 3 4 2 16 179.86088 -0.00000 + 67 Torsion 4 2 7 6 -0.44351 -0.00002 + 68 Torsion 4 2 7 13 -177.18687 -0.00004 + 69 Torsion 4 3 1 6 -0.21389 -0.00002 + 70 Torsion 4 3 1 15 179.56636 -0.00001 + 71 Torsion 5 12 13 7 -173.29560 -0.00001 + 72 Torsion 6 1 3 17 179.93429 -0.00002 + 73 Torsion 6 7 2 16 179.45557 -0.00002 + 74 Torsion 6 7 13 12 73.02055 -0.00002 + 75 Torsion 6 11 10 14 -179.50415 -0.00005 + 76 Torsion 7 2 4 18 -179.97386 0.00000 + 77 Torsion 7 6 1 15 179.76049 -0.00001 + 78 Torsion 7 6 11 8 -179.88849 -0.00010 + 79 Torsion 7 6 11 10 0.92627 -0.00008 + 80 Torsion 7 13 12 9 7.68769 -0.00003 + 81 Torsion 8 11 10 14 1.27672 -0.00003 + 82 Torsion 9 12 5 19 -120.22548 -0.00007 + 83 Torsion 9 12 5 20 0.54338 -0.00005 + 84 Torsion 9 12 5 21 121.81404 -0.00002 + 85 Torsion 11 6 1 15 -1.19676 -0.00004 + 86 Torsion 11 6 7 13 -1.63269 0.00007 + 87 Torsion 13 7 2 16 2.71221 -0.00003 + 88 Torsion 13 12 5 19 60.81853 -0.00009 + 89 Torsion 13 12 5 20 -178.41261 -0.00006 + 90 Torsion 13 12 5 21 -57.14195 -0.00004 + 91 Torsion 15 1 3 17 -0.28547 -0.00001 + 92 Torsion 16 2 4 18 0.13019 0.00000 + 93 Torsion 17 3 4 18 0.14765 0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1369.7 + Time prior to 1st pass: 1369.7 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.209D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954197551 -1.43D+03 3.02D-04 8.27D-04 1388.2 + d= 0,ls=0.0,diis 2 -648.4956444884 -2.25D-04 5.98D-05 1.69D-05 1393.9 + d= 0,ls=0.0,diis 3 -648.4956430072 1.48D-06 3.73D-05 4.91D-05 1399.6 + d= 0,ls=0.0,diis 4 -648.4956476336 -4.63D-06 8.66D-06 1.38D-06 1405.3 + d= 0,ls=0.0,diis 5 -648.4956477423 -1.09D-07 3.42D-06 3.88D-07 1411.0 + + + Total DFT energy = -648.495647742267 + One electron energy = -2428.173157611193 + Coulomb energy = 1087.380898771223 + Exchange-Corr. energy = -86.122250096791 + Nuclear repulsion energy = 778.418861194495 + + Numeric. integr. density = 93.999969406721 + + Total iterative time = 41.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019856D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123275D+00 + MO Center= -1.5D+00, 4.6D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324574 10 O s 83 0.302398 10 O s + 92 0.211893 11 C s 65 0.201178 8 O s + 114 0.190525 13 O s 69 0.184987 8 O s + 110 0.157388 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113888D+00 + MO Center= -1.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.325818 13 O s 110 0.289576 13 O s + 74 0.216025 9 O s 78 0.210361 9 O s + 101 0.206258 12 C s 87 -0.169721 10 O s + 83 -0.157272 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039936D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.352675 13 O s 74 0.350734 9 O s + 78 0.346920 9 O s 110 -0.279532 13 O s + 104 0.217691 12 C pz 73 -0.158801 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030113D+00 + MO Center= -2.3D+00, -2.1D-01, 4.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377391 8 O s 65 0.351433 8 O s + 87 -0.351718 10 O s 83 -0.296927 10 O s + 94 -0.183714 11 C py 64 -0.161009 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821140D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201648 6 C s 2 0.179595 1 C s + 56 0.172471 7 C s 11 0.169374 2 C s + 29 0.167757 4 C s 20 0.166917 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920036D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227004 4 C s 47 -0.222657 6 C s + 20 0.166767 3 C s 33 0.161887 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860336D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195156 1 C s 11 -0.190813 2 C s + 38 0.181728 5 C s 42 0.163024 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512263D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261861 5 C s 42 0.240477 5 C s + 20 -0.185040 3 C s 11 0.154895 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837120D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208109 11 C s 29 0.192656 4 C s + 96 0.171450 11 C s 84 0.168274 10 O px + 85 -0.163392 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472442D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258650 13 O py 20 -0.174148 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136388D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218184 7 C px 85 -0.179292 10 O py + 48 -0.172320 6 C px 11 0.152530 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915419D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.193530 13 O py 85 0.189061 10 O py + 58 0.184180 7 C py 94 -0.175771 11 C py + 48 -0.152670 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320827D-01 + MO Center= 1.4D-01, -1.0D+00, -8.3D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195914 11 C py 22 -0.194316 3 C py + 13 0.185018 2 C py 85 0.184425 10 O py + 124 0.161154 17 H s 6 -0.151354 1 C s + 48 -0.150526 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099378D-01 + MO Center= 2.7D-01, -7.7D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211795 8 O s 30 0.194980 4 C px + 57 -0.190888 7 C px 111 -0.169917 13 O px + 4 -0.164691 1 C py 12 0.158409 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986489D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287978 12 C py 41 0.216847 5 C pz + 76 0.209944 9 O py 40 -0.200151 5 C py + 105 0.172496 12 C s 78 -0.167615 9 O s + 101 0.167876 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864292D-01 + MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203006 4 C px 51 0.161980 6 C s + 85 -0.157913 10 O py 97 -0.158358 11 C px + 126 0.157409 18 H s 102 0.152334 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731025D-01 + MO Center= 3.8D-01, 7.3D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.287283 9 O s 77 0.251840 9 O pz + 113 -0.225909 13 O pz 51 0.160034 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708999D-01 + MO Center= -9.4D-01, -6.7D-01, 4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253584 8 O s 84 0.239700 10 O px + 87 0.202250 10 O s 66 -0.198404 8 O px + 67 -0.188931 8 O py 31 -0.165691 4 C py + 21 0.155514 3 C px 65 0.155012 8 O s + 57 0.154116 7 C px 92 -0.153131 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.601792D-01 + MO Center= -2.3D-01, 9.9D-01, 3.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222180 5 C px 102 0.197226 12 C px + 69 0.163221 8 O s 75 0.163659 9 O px + 86 -0.157249 10 O pz 95 -0.151438 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535154D-01 + MO Center= -1.2D+00, 5.2D-02, 1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278341 11 C pz 86 0.258116 10 O pz + 68 0.248875 8 O pz 90 0.164227 10 O pz + 99 0.156222 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501277D-01 + MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230081 1 C py 12 0.223002 2 C px + 13 0.190090 2 C py 122 0.191008 16 H s + 3 0.170354 1 C px 49 -0.169391 6 C py + 120 -0.167880 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.182022D-01 + MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327956 5 C pz 130 0.258124 20 H s + 131 0.210325 20 H s 40 0.203966 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087836D-01 + MO Center= 4.6D-01, 4.7D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274416 9 O pz 104 -0.196890 12 C pz + 113 0.195421 13 O pz 22 0.182765 3 C py + 81 0.153522 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038507D-01 + MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.278324 8 O px 84 0.278473 10 O px + 53 -0.178645 6 C py 85 0.177818 10 O py + 87 0.176647 10 O s 97 0.171684 11 C px + 70 0.168110 8 O px 93 -0.158699 11 C px + 51 -0.154306 6 C s 88 0.150966 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934326D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.248527 13 O px 39 -0.231081 5 C px + 21 -0.222337 3 C px 30 0.204450 4 C px + 3 0.189436 1 C px 115 0.151882 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.834957D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216983 4 C py 4 0.197269 1 C py + 22 -0.191998 3 C py 23 0.167771 3 C pz + 13 -0.166318 2 C py 14 0.162934 2 C pz + 124 0.161834 17 H s 125 0.150010 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689039D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293914 9 O px 102 0.197828 12 C px + 79 0.186121 9 O px 57 -0.181933 7 C px + 30 -0.168777 4 C px 3 -0.163344 1 C px + 21 0.159176 3 C px 39 -0.154222 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637007D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273602 13 O pz 117 0.188417 13 O pz + 5 -0.186129 1 C pz 32 -0.186609 4 C pz + 112 -0.170167 13 O py 49 -0.158344 6 C py + 77 0.151325 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252035D-01 + MO Center= -1.7D+00, 1.6D-01, -5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.427634 10 O pz 68 -0.370697 8 O pz + 90 0.336123 10 O pz 72 -0.261575 8 O pz + 111 0.201938 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.134436D-01 + MO Center= 3.3D-01, 7.8D-01, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.433135 13 O px 75 -0.342402 9 O px + 115 0.320767 13 O px 79 -0.242441 9 O px + 86 -0.206931 10 O pz 90 -0.151865 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883902D-01 + MO Center= -1.7D+00, -1.5D-01, 3.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432164 8 O py 71 0.285055 8 O py + 66 -0.276886 8 O px 76 -0.276606 9 O py + 51 0.249580 6 C s 85 0.204160 10 O py + 98 0.199952 11 C py 89 0.196232 10 O py + 80 -0.178452 9 O py 87 -0.172568 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843909D-01 + MO Center= -2.1D-01, 9.4D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.479682 9 O py 80 0.311620 9 O py + 67 0.245463 8 O py 42 -0.201382 5 C s + 114 0.181891 13 O s 71 0.165733 8 O py + 66 -0.158950 8 O px 107 0.151787 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733488D-01 + MO Center= 3.9D-01, -1.4D+00, -2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317331 6 C pz 32 0.288733 4 C pz + 14 0.237085 2 C pz 54 -0.231745 6 C pz + 5 -0.229720 1 C pz 68 0.220698 8 O pz + 36 0.205154 4 C pz 18 0.165606 2 C pz + 72 0.161754 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.606338D-01 + MO Center= 7.5D-01, -9.3D-01, -3.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292208 3 C pz 59 -0.287708 7 C pz + 113 0.245045 13 O pz 14 -0.220965 2 C pz + 27 0.211737 3 C pz 117 0.200103 13 O pz + 5 0.194706 1 C pz 63 -0.173829 7 C pz + 18 -0.168520 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.436806D-02 + MO Center= -4.1D-01, -1.1D+00, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329736 11 C pz 36 0.317644 4 C pz + 54 0.280610 6 C pz 32 0.274701 4 C pz + 68 -0.274286 8 O pz 72 -0.263972 8 O pz + 9 -0.251236 1 C pz 99 0.245715 11 C pz + 59 -0.231322 7 C pz 63 -0.227307 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.967518D-02 + MO Center= 7.8D-01, -6.7D-01, 7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380790 2 C pz 9 0.371695 1 C pz + 27 -0.338224 3 C pz 63 -0.304375 7 C pz + 14 0.287828 2 C pz 59 -0.286943 7 C pz + 5 0.281857 1 C pz 102 0.282801 12 C px + 23 -0.253876 3 C pz 106 0.250576 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.259527D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.484052 12 C px 106 0.406482 12 C px + 79 -0.342714 9 O px 75 -0.338659 9 O px + 129 0.321789 19 H s 133 -0.286877 21 H s + 27 0.228081 3 C pz 63 0.228704 7 C pz + 15 0.215984 2 C s 9 -0.202424 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.949574D-02 + MO Center= -2.6D-01, -1.2D+00, -1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449346 4 C pz 95 -0.443096 11 C pz + 99 -0.427917 11 C pz 27 -0.327359 3 C pz + 54 0.320859 6 C pz 18 -0.310828 2 C pz + 32 0.288948 4 C pz 72 0.274039 8 O pz + 50 0.258900 6 C pz 68 0.252171 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.939248D-02 + MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327376 14 H s 87 -0.825621 10 O s + 96 0.506329 11 C s 52 0.440463 6 C px + 88 0.441330 10 O px 60 -0.374268 7 C s + 42 -0.363025 5 C s 129 0.354447 19 H s + 51 -0.275114 6 C s 84 0.275210 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.477242D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966988 18 H s 123 0.824806 16 H s + 33 -0.804078 4 C s 125 0.736430 17 H s + 24 -0.664566 3 C s 42 0.554302 5 C s + 121 0.497091 15 H s 15 -0.478509 2 C s + 114 0.459563 13 O s 6 -0.438375 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107873D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.121113 5 C s 133 -1.127928 21 H s + 131 -0.974279 20 H s 129 -0.830723 19 H s + 105 -0.641443 12 C s 114 0.453345 13 O s + 123 -0.403142 16 H s 125 -0.403443 17 H s + 119 0.353990 14 H s 127 -0.321703 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280897D-01 + MO Center= 7.6D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019351 17 H s 133 -0.805376 21 H s + 129 -0.743084 19 H s 45 -0.708217 5 C pz + 24 -0.703542 3 C s 114 -0.585046 13 O s + 131 0.553443 20 H s 26 0.492492 3 C py + 42 0.491730 5 C s 127 0.468860 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408256D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.268449 16 H s 24 1.013703 3 C s + 121 -0.956554 15 H s 15 -0.920376 2 C s + 125 -0.855420 17 H s 33 -0.653800 4 C s + 127 0.628989 18 H s 6 0.593498 1 C s + 7 -0.591140 1 C px 129 -0.513082 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509648D-01 + MO Center= 4.5D-01, -5.8D-01, -1.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761242 12 C s 131 -0.690995 20 H s + 54 0.512894 6 C pz 44 0.499644 5 C py + 33 0.480323 4 C s 9 -0.470430 1 C pz + 127 -0.461047 18 H s 27 0.416924 3 C pz + 36 -0.392050 4 C pz 18 0.364592 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594858D-01 + MO Center= 6.8D-01, 1.1D+00, 4.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.300429 20 H s 6 -0.801205 1 C s + 127 -0.791461 18 H s 133 -0.783510 21 H s + 121 0.715791 15 H s 96 0.645047 11 C s + 45 -0.601434 5 C pz 44 -0.594065 5 C py + 15 -0.585887 2 C s 33 0.562076 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672420D-01 + MO Center= 1.6D+00, 9.5D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.368352 18 H s 123 -1.048751 16 H s + 129 1.038255 19 H s 16 0.920719 2 C px + 34 -0.900623 4 C px 43 0.845468 5 C px + 33 -0.827301 4 C s 133 -0.766665 21 H s + 6 0.761242 1 C s 125 -0.718809 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727529D-01 + MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.163974 19 H s 133 -1.004504 21 H s + 43 0.917740 5 C px 123 0.917152 16 H s + 127 -0.694323 18 H s 16 -0.689394 2 C px + 125 0.618289 17 H s 131 -0.590469 20 H s + 105 0.572425 12 C s 62 0.564803 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836703D-01 + MO Center= -2.1D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421604 15 H s 125 -1.115083 17 H s + 15 -1.057896 2 C s 60 0.993718 7 C s + 105 0.993494 12 C s 24 0.905200 3 C s + 8 0.776949 1 C py 26 -0.765617 3 C py + 7 0.687942 1 C px 35 0.670962 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147728D-01 + MO Center= -9.7D-01, -6.6D-02, -8.8D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.013997 11 C s 6 1.215739 1 C s + 105 1.084305 12 C s 52 0.874540 6 C px + 33 -0.790515 4 C s 121 -0.787492 15 H s + 51 -0.599145 6 C s 89 0.586572 10 O py + 87 -0.545800 10 O s 25 0.503721 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283544D-01 + MO Center= 6.0D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.984718 12 C s 42 -1.305576 5 C s + 44 1.016359 5 C py 96 -0.980392 11 C s + 24 -0.844376 3 C s 45 -0.718579 5 C pz + 107 0.708974 12 C py 60 -0.573800 7 C s + 51 0.552312 6 C s 15 0.544069 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.406352D-01 + MO Center= 1.3D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.162461 7 C s 33 -1.046214 4 C s + 51 -1.003154 6 C s 16 0.986637 2 C px + 26 0.950403 3 C py 125 0.837156 17 H s + 62 -0.727937 7 C py 17 -0.680365 2 C py + 98 -0.667593 11 C py 69 -0.612760 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689442D-01 + MO Center= 4.2D-01, 1.2D+00, 7.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.562780 12 C py 42 1.438228 5 C s + 44 -1.013294 5 C py 6 -0.737553 1 C s + 53 -0.734037 6 C py 78 -0.704756 9 O s + 8 -0.674873 1 C py 24 -0.673638 3 C s + 45 0.627084 5 C pz 123 -0.599005 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807046D-01 + MO Center= 1.7D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991669 4 C s 6 -1.481476 1 C s + 25 -1.406448 3 C px 96 1.124897 11 C s + 17 1.012598 2 C py 34 -0.983961 4 C px + 69 -0.887873 8 O s 97 -0.862043 11 C px + 51 0.795066 6 C s 7 -0.618662 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124999D-01 + MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.334498 3 C s 108 1.492358 12 C pz + 78 -1.308508 9 O s 7 -1.295419 1 C px + 53 1.097834 6 C py 8 1.068815 1 C py + 26 1.024163 3 C py 35 0.932999 4 C py + 34 0.911659 4 C px 60 -0.842763 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.158544D-01 + MO Center= 6.9D-01, -1.1D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.475723 2 C s 35 -1.515838 4 C py + 6 1.198493 1 C s 97 -1.142365 11 C px + 24 -1.085859 3 C s 16 -0.996929 2 C px + 61 -0.985576 7 C px 52 -0.940403 6 C px + 51 -0.918856 6 C s 8 0.912579 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.375031D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.207152 7 C s 108 1.903651 12 C pz + 51 1.544682 6 C s 8 -1.521880 1 C py + 53 -1.505336 6 C py 78 -1.293610 9 O s + 6 -1.116670 1 C s 24 -0.988190 3 C s + 17 -0.899293 2 C py 116 0.894541 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.597017D-01 + MO Center= -3.5D-01, -6.9D-01, -8.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.919156 6 C s 97 -2.010064 11 C px + 33 -1.674791 4 C s 52 -1.486165 6 C px + 17 -1.446749 2 C py 96 -1.422965 11 C s + 61 1.135140 7 C px 53 0.870844 6 C py + 35 -0.673687 4 C py 98 0.635333 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.941734D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270407 1 C s 60 -2.174627 7 C s + 25 1.977014 3 C px 51 1.961946 6 C s + 98 -1.364453 11 C py 35 1.288875 4 C py + 69 -1.293319 8 O s 52 1.267554 6 C px + 61 1.176278 7 C px 15 -1.075293 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.916365D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.473364 1 C s 53 2.371657 6 C py + 15 -2.312413 2 C s 24 -2.037720 3 C s + 33 2.014757 4 C s 8 1.774632 1 C py + 16 1.713978 2 C px 34 -1.698697 4 C px + 62 -1.662791 7 C py 61 1.520400 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.992229D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.136014 6 C py 6 2.022289 1 C s + 15 -1.860815 2 C s 24 -1.685963 3 C s + 8 1.660322 1 C py 34 -1.630011 4 C px + 61 1.624237 7 C px 33 1.578401 4 C s + 16 1.482864 2 C px 26 -1.325419 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125836D-01 + MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.550030 6 C px 6 -1.303330 1 C s + 33 -1.289470 4 C s 7 -1.204779 1 C px + 60 -1.200930 7 C s 15 1.181648 2 C s + 35 -1.168754 4 C py 24 1.152107 3 C s + 62 1.062240 7 C py 61 0.964606 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 4 0 2020 2020 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02808196 y = -0.01733662 z = 0.08389041 + + moments of inertia (a.u.) + ------------------ + 2476.302468439709 73.896524700906 62.293499120518 + 73.896524700906 1592.159843271144 -43.809867721250 + 62.293499120518 -43.809867721250 3668.661706217989 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.674897 -0.278427 -0.278427 1.231750 + 1 0 1 0 0.246813 -0.390619 -0.390619 1.028050 + 1 0 0 1 -0.781536 -3.443227 -3.443227 6.104918 + + 2 2 0 0 -51.920356 -400.677755 -400.677755 749.435153 + 2 1 1 0 -6.505386 22.261645 22.261645 -51.028676 + 2 1 0 1 0.224895 18.023102 18.023102 -35.821310 + 2 0 2 0 -44.759080 -660.044789 -660.044789 1275.330497 + 2 0 1 1 -2.925130 -6.367477 -6.367477 9.809824 + 2 0 0 2 -60.320832 -82.854753 -82.854753 105.388674 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-1.3D-05 hess= 4.5D-06 energy= -648.495648 mode=downhill + new step= 1.41 predicted energy= -648.495649 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32854229 -2.31091201 0.21325887 + 2 C 6.0000 1.98368165 -0.87407458 -0.37775353 + 3 C 6.0000 0.89804358 -2.96850371 0.16448536 + 4 C 6.0000 2.05966354 -2.24737401 -0.13887412 + 5 C 6.0000 0.45134152 3.47919517 -0.28024082 + 6 C 6.0000 -0.43134662 -0.92683804 -0.03355462 + 7 C 6.0000 0.75303909 -0.21787875 -0.32209077 + 8 O 8.0000 -2.81125768 -1.02522978 0.28990468 + 9 O 8.0000 0.42848641 1.84839887 1.54128806 + 10 O 8.0000 -1.90262653 0.97658542 -0.28643087 + 11 C 6.0000 -1.79797279 -0.36549531 0.01630984 + 12 C 6.0000 0.52905799 2.12432538 0.35207546 + 13 O 8.0000 0.76914485 1.15506645 -0.63784485 + 14 H 1.0000 -2.84577895 1.24095613 -0.21714221 + 15 H 1.0000 -1.24277743 -2.84674731 0.43840384 + 16 H 1.0000 2.86649541 -0.29140914 -0.61185371 + 17 H 1.0000 0.94862538 -4.03400882 0.35933873 + 18 H 1.0000 3.02085344 -2.74823425 -0.18572469 + 19 H 1.0000 -0.38585352 3.49998480 -0.98463138 + 20 H 1.0000 0.30760394 4.23569968 0.49130727 + 21 H 1.0000 1.36572710 3.69072268 -0.84314631 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.4650782564 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1464320692 1.0208230988 6.1672752026 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1411.4 + Time prior to 1st pass: 1411.4 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.210D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956094053 -1.43D+03 1.25D-04 1.42D-04 1429.9 + d= 0,ls=0.0,diis 2 -648.4956480295 -3.86D-05 2.38D-05 2.78D-06 1435.6 + d= 0,ls=0.0,diis 3 -648.4956479355 9.40D-08 1.39D-05 6.73D-06 1441.3 + d= 0,ls=0.0,diis 4 -648.4956485559 -6.20D-07 3.93D-06 2.90D-07 1447.1 + + + Total DFT energy = -648.495648555863 + One electron energy = -2428.265689005713 + Coulomb energy = 1087.427315803366 + Exchange-Corr. energy = -86.122353609934 + Nuclear repulsion energy = 778.465078256418 + + Numeric. integr. density = 93.999969383414 + + Total iterative time = 35.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019857D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123290D+00 + MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323384 10 O s 83 0.301273 10 O s + 92 0.211030 11 C s 65 0.200245 8 O s + 114 0.193058 13 O s 69 0.184176 8 O s + 110 0.159623 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113962D+00 + MO Center= -3.6D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324988 13 O s 110 0.288862 13 O s + 74 0.214779 9 O s 78 0.209132 9 O s + 101 0.205363 12 C s 87 -0.172042 10 O s + 83 -0.159461 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039997D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351119 9 O s 114 -0.352237 13 O s + 78 0.347306 9 O s 110 -0.279131 13 O s + 104 0.217676 12 C pz 73 -0.158978 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030067D+00 + MO Center= -2.3D+00, -2.1D-01, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377485 8 O s 65 0.351524 8 O s + 87 -0.351697 10 O s 83 -0.296900 10 O s + 94 -0.183541 11 C py 64 -0.161050 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821212D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201632 6 C s 2 0.179596 1 C s + 56 0.172458 7 C s 11 0.169387 2 C s + 29 0.167800 4 C s 20 0.166925 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920247D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227030 4 C s 47 -0.222646 6 C s + 20 0.166758 3 C s 33 0.161865 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860715D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195192 1 C s 11 -0.190790 2 C s + 38 0.181515 5 C s 42 0.162857 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512172D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261982 5 C s 42 0.240605 5 C s + 20 -0.184955 3 C s 11 0.154808 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837503D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207911 11 C s 29 0.192654 4 C s + 96 0.171291 11 C s 84 0.168124 10 O px + 85 -0.162978 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473210D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258718 13 O py 20 -0.174180 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136173D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218094 7 C px 85 -0.178696 10 O py + 48 -0.172814 6 C px 11 0.152565 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915898D-01 + MO Center= 1.2D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.193215 13 O py 85 0.189303 10 O py + 58 0.183950 7 C py 94 -0.175893 11 C py + 48 -0.152204 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320823D-01 + MO Center= 1.4D-01, -1.0D+00, -8.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195838 11 C py 22 -0.194301 3 C py + 13 0.185012 2 C py 85 0.184335 10 O py + 124 0.161120 17 H s 6 -0.151282 1 C s + 48 -0.150576 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099503D-01 + MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211701 8 O s 30 0.194989 4 C px + 57 -0.190794 7 C px 111 -0.170271 13 O px + 4 -0.164814 1 C py 12 0.158303 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986692D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288019 12 C py 41 0.216451 5 C pz + 76 0.209866 9 O py 40 -0.200666 5 C py + 105 0.172673 12 C s 78 -0.167716 9 O s + 101 0.168050 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864489D-01 + MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202843 4 C px 51 0.161748 6 C s + 85 -0.157756 10 O py 97 -0.158237 11 C px + 126 0.157233 18 H s 102 0.152663 12 C px + 113 0.150449 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730912D-01 + MO Center= 3.9D-01, 7.4D-01, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.289620 9 O s 77 0.253939 9 O pz + 113 -0.226956 13 O pz 51 0.159428 6 C s + 74 0.150459 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.708938D-01 + MO Center= -9.5D-01, -6.9D-01, 3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254083 8 O s 84 0.241454 10 O px + 87 0.203668 10 O s 66 -0.197748 8 O px + 67 -0.189681 8 O py 31 -0.165510 4 C py + 21 0.156736 3 C px 57 0.156359 7 C px + 65 0.155148 8 O s 92 -0.153259 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.602189D-01 + MO Center= -2.3D-01, 9.9D-01, 3.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222222 5 C px 102 0.196637 12 C px + 69 0.163319 8 O s 75 0.163779 9 O px + 86 -0.157586 10 O pz 95 -0.151249 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.534980D-01 + MO Center= -1.2D+00, 5.6D-02, 1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278203 11 C pz 86 0.257847 10 O pz + 68 0.249289 8 O pz 90 0.164080 10 O pz + 99 0.156216 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501209D-01 + MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230071 1 C py 12 0.223460 2 C px + 122 0.191240 16 H s 13 0.189980 2 C py + 3 0.170860 1 C px 49 -0.169144 6 C py + 120 -0.168195 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181265D-01 + MO Center= 4.6D-01, 2.7D+00, 2.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327669 5 C pz 130 0.257900 20 H s + 131 0.210216 20 H s 40 0.203700 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087652D-01 + MO Center= 4.6D-01, 5.3D-02, 2.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274359 9 O pz 104 -0.196593 12 C pz + 113 0.195968 13 O pz 22 0.182732 3 C py + 81 0.153518 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038842D-01 + MO Center= -1.1D+00, 4.7D-01, -1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.278716 8 O px 84 0.278169 10 O px + 53 -0.178460 6 C py 85 0.177764 10 O py + 87 0.176509 10 O s 97 0.171783 11 C px + 70 0.168308 8 O px 93 -0.158802 11 C px + 51 -0.155151 6 C s 88 0.150743 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934796D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.248786 13 O px 39 -0.230018 5 C px + 21 -0.222346 3 C px 30 0.204778 4 C px + 3 0.189154 1 C px 115 0.152056 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.835312D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217049 4 C py 4 0.197706 1 C py + 22 -0.192560 3 C py 13 -0.166616 2 C py + 23 0.167390 3 C pz 14 0.162515 2 C pz + 124 0.162195 17 H s 125 0.150324 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688979D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293628 9 O px 102 0.197871 12 C px + 79 0.185912 9 O px 57 -0.181760 7 C px + 30 -0.168419 4 C px 3 -0.163057 1 C px + 21 0.158441 3 C px 39 -0.153816 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637125D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273435 13 O pz 117 0.188327 13 O pz + 5 -0.186125 1 C pz 32 -0.186560 4 C pz + 112 -0.169935 13 O py 49 -0.158559 6 C py + 77 0.151173 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251835D-01 + MO Center= -1.7D+00, 1.6D-01, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.425781 10 O pz 68 -0.369718 8 O pz + 90 0.334734 10 O pz 72 -0.260881 8 O pz + 111 0.204591 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.135468D-01 + MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.430897 13 O px 75 -0.342020 9 O px + 115 0.319129 13 O px 79 -0.242009 9 O px + 86 -0.209461 10 O pz 90 -0.153868 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883598D-01 + MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430887 8 O py 71 0.284182 8 O py + 76 -0.279063 9 O py 66 -0.276203 8 O px + 51 0.249277 6 C s 85 0.203330 10 O py + 98 0.199388 11 C py 89 0.195464 10 O py + 80 -0.180049 9 O py 87 -0.172170 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843835D-01 + MO Center= -2.2D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478085 9 O py 80 0.310613 9 O py + 67 0.247409 8 O py 42 -0.200926 5 C s + 114 0.180993 13 O s 71 0.167085 8 O py + 66 -0.159886 8 O px 107 0.151378 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733298D-01 + MO Center= 3.9D-01, -1.4D+00, -1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317111 6 C pz 32 0.288485 4 C pz + 14 0.236588 2 C pz 54 -0.231414 6 C pz + 5 -0.229495 1 C pz 68 0.220857 8 O pz + 36 0.204975 4 C pz 18 0.165227 2 C pz + 72 0.161822 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605960D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292254 3 C pz 59 -0.287777 7 C pz + 113 0.245031 13 O pz 14 -0.221022 2 C pz + 27 0.211754 3 C pz 117 0.200061 13 O pz + 5 0.194573 1 C pz 63 -0.173896 7 C pz + 18 -0.168556 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.436357D-02 + MO Center= -4.1D-01, -1.1D+00, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329314 11 C pz 36 0.317638 4 C pz + 54 0.280236 6 C pz 32 0.274631 4 C pz + 68 -0.273947 8 O pz 72 -0.263606 8 O pz + 9 -0.251347 1 C pz 99 0.245536 11 C pz + 59 -0.231427 7 C pz 63 -0.227566 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.973499D-02 + MO Center= 7.8D-01, -6.6D-01, 7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380560 2 C pz 9 0.371337 1 C pz + 27 -0.337587 3 C pz 63 -0.303644 7 C pz + 14 0.287617 2 C pz 59 -0.286262 7 C pz + 102 0.284013 12 C px 5 0.281629 1 C pz + 23 -0.253446 3 C pz 106 0.251615 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.191192D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.482956 12 C px 106 0.405691 12 C px + 79 -0.341963 9 O px 75 -0.337906 9 O px + 129 0.322003 19 H s 133 -0.285681 21 H s + 27 0.229173 3 C pz 63 0.229690 7 C pz + 15 0.216031 2 C s 9 -0.203196 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.952967D-02 + MO Center= -2.6D-01, -1.2D+00, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449174 4 C pz 95 -0.442408 11 C pz + 99 -0.427360 11 C pz 27 -0.327096 3 C pz + 54 0.321426 6 C pz 18 -0.311135 2 C pz + 32 0.288847 4 C pz 72 0.273691 8 O pz + 50 0.258809 6 C pz 68 0.251865 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.946488D-02 + MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327362 14 H s 87 -0.825454 10 O s + 96 0.506267 11 C s 52 0.440560 6 C px + 88 0.441373 10 O px 60 -0.373909 7 C s + 42 -0.363778 5 C s 129 0.354718 19 H s + 51 -0.275017 6 C s 84 0.275213 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.479028D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967810 18 H s 123 0.825184 16 H s + 33 -0.804773 4 C s 125 0.736818 17 H s + 24 -0.664696 3 C s 42 0.553680 5 C s + 121 0.496813 15 H s 15 -0.478282 2 C s + 114 0.459209 13 O s 6 -0.438382 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107695D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.122711 5 C s 133 -1.126943 21 H s + 131 -0.973693 20 H s 129 -0.834690 19 H s + 105 -0.641186 12 C s 114 0.453009 13 O s + 123 -0.403161 16 H s 125 -0.401392 17 H s + 119 0.354261 14 H s 127 -0.320357 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280933D-01 + MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019302 17 H s 133 -0.806511 21 H s + 129 -0.739644 19 H s 45 -0.708759 5 C pz + 24 -0.702703 3 C s 114 -0.585927 13 O s + 131 0.557463 20 H s 26 0.492613 3 C py + 42 0.487511 5 C s 127 0.468906 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408290D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267399 16 H s 24 1.014407 3 C s + 121 -0.955646 15 H s 15 -0.920854 2 C s + 125 -0.856656 17 H s 33 -0.653311 4 C s + 127 0.629475 18 H s 6 0.592807 1 C s + 7 -0.591091 1 C px 129 -0.511405 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509921D-01 + MO Center= 4.5D-01, -5.8D-01, -9.3D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761066 12 C s 131 -0.691907 20 H s + 54 0.513105 6 C pz 44 0.500944 5 C py + 33 0.480292 4 C s 9 -0.470611 1 C pz + 127 -0.459110 18 H s 27 0.416786 3 C pz + 36 -0.392388 4 C pz 18 0.364395 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594897D-01 + MO Center= 6.8D-01, 1.1D+00, 4.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.297381 20 H s 6 -0.800150 1 C s + 127 -0.789711 18 H s 133 -0.787536 21 H s + 121 0.715644 15 H s 96 0.645567 11 C s + 45 -0.598655 5 C pz 44 -0.593154 5 C py + 15 -0.585316 2 C s 33 0.561503 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672371D-01 + MO Center= 1.6D+00, 8.8D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.371824 18 H s 123 -1.052385 16 H s + 129 1.038679 19 H s 16 0.922992 2 C px + 34 -0.903114 4 C px 43 0.844381 5 C px + 33 -0.827406 4 C s 6 0.761927 1 C s + 133 -0.765494 21 H s 125 -0.720231 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727387D-01 + MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.162711 19 H s 133 -1.003557 21 H s + 43 0.917685 5 C px 123 0.915538 16 H s + 127 -0.691722 18 H s 16 -0.687886 2 C px + 125 0.616504 17 H s 131 -0.595040 20 H s + 105 0.575071 12 C s 62 0.563686 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836570D-01 + MO Center= -9.2D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421573 15 H s 125 -1.113698 17 H s + 15 -1.058609 2 C s 60 0.991917 7 C s + 105 0.993907 12 C s 24 0.904808 3 C s + 8 0.776037 1 C py 26 -0.764515 3 C py + 7 0.687955 1 C px 35 0.670100 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147969D-01 + MO Center= -9.6D-01, -5.9D-02, -9.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.009309 11 C s 6 1.215807 1 C s + 105 1.092055 12 C s 52 0.875439 6 C px + 33 -0.788128 4 C s 121 -0.787362 15 H s + 51 -0.594645 6 C s 89 0.585090 10 O py + 87 -0.545309 10 O s 25 0.503085 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.284106D-01 + MO Center= 5.3D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.980116 12 C s 42 -1.304862 5 C s + 44 1.015578 5 C py 96 -0.988815 11 C s + 24 -0.843433 3 C s 45 -0.717362 5 C pz + 107 0.709769 12 C py 60 -0.574109 7 C s + 51 0.557600 6 C s 15 0.540555 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407321D-01 + MO Center= 1.3D-01, -7.6D-01, -8.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.161539 7 C s 33 -1.048432 4 C s + 51 -1.004473 6 C s 16 0.986560 2 C px + 26 0.950427 3 C py 125 0.836738 17 H s + 62 -0.729231 7 C py 17 -0.681649 2 C py + 98 -0.665278 11 C py 69 -0.613075 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689856D-01 + MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.562288 12 C py 42 1.437014 5 C s + 44 -1.012581 5 C py 6 -0.737541 1 C s + 53 -0.733668 6 C py 78 -0.706627 9 O s + 8 -0.676372 1 C py 24 -0.672185 3 C s + 45 0.625323 5 C pz 123 -0.599255 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807391D-01 + MO Center= 1.7D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.992581 4 C s 6 -1.483047 1 C s + 25 -1.407474 3 C px 96 1.125337 11 C s + 17 1.013243 2 C py 34 -0.983896 4 C px + 69 -0.888009 8 O s 97 -0.862148 11 C px + 51 0.794353 6 C s 7 -0.618860 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.125153D-01 + MO Center= 6.4D-01, -4.5D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.352345 3 C s 108 1.477157 12 C pz + 7 -1.308293 1 C px 78 -1.296473 9 O s + 53 1.089099 6 C py 8 1.058578 1 C py + 26 1.032097 3 C py 35 0.954203 4 C py + 34 0.913452 4 C px 60 -0.842269 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157819D-01 + MO Center= 6.8D-01, -1.1D+00, -4.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.464993 2 C s 35 -1.501922 4 C py + 6 1.195348 1 C s 97 -1.144069 11 C px + 24 -1.053376 3 C s 16 -0.998382 2 C px + 61 -0.982599 7 C px 52 -0.936757 6 C px + 8 0.925762 1 C py 51 -0.924134 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375945D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.209420 7 C s 108 1.903294 12 C pz + 51 1.553319 6 C s 8 -1.520769 1 C py + 53 -1.500715 6 C py 78 -1.293234 9 O s + 6 -1.118024 1 C s 24 -0.982750 3 C s + 17 -0.904041 2 C py 116 0.895095 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.598624D-01 + MO Center= -3.5D-01, -6.9D-01, -8.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.920378 6 C s 97 -2.016577 11 C px + 33 -1.673900 4 C s 52 -1.486421 6 C px + 17 -1.443645 2 C py 96 -1.425181 11 C s + 61 1.135800 7 C px 53 0.880618 6 C py + 35 -0.671655 4 C py 98 0.631095 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.942493D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271920 1 C s 60 -2.173590 7 C s + 25 1.974035 3 C px 51 1.952741 6 C s + 98 -1.365513 11 C py 35 1.290394 4 C py + 69 -1.292716 8 O s 52 1.270419 6 C px + 61 1.174180 7 C px 15 -1.076097 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.916625D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.477819 1 C s 53 2.378999 6 C py + 15 -2.315431 2 C s 24 -2.043371 3 C s + 33 2.019814 4 C s 8 1.782264 1 C py + 16 1.718362 2 C px 34 -1.704905 4 C px + 62 -1.665965 7 C py 61 1.525729 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.991440D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.125695 6 C py 6 2.011489 1 C s + 15 -1.849001 2 C s 24 -1.678157 3 C s + 8 1.654421 1 C py 34 -1.624131 4 C px + 61 1.616045 7 C px 33 1.571062 4 C s + 16 1.474917 2 C px 26 -1.319291 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125883D-01 + MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.557984 6 C px 6 -1.304002 1 C s + 33 -1.291601 4 C s 7 -1.210140 1 C px + 60 -1.200053 7 C s 15 1.183511 2 C s + 35 -1.174708 4 C py 24 1.154216 3 C s + 62 1.068556 7 C py 61 0.972621 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02909593 y = -0.01742460 z = 0.08463818 + + moments of inertia (a.u.) + ------------------ + 2476.654789750856 74.924769652201 63.863994265931 + 74.924769652201 1591.464541968887 -43.477069468680 + 63.863994265931 -43.477069468680 3667.975645515012 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678291 -0.234071 -0.234071 1.146432 + 1 0 1 0 0.247073 -0.386875 -0.386875 1.020823 + 1 0 0 1 -0.785051 -3.476163 -3.476163 6.167275 + + 2 2 0 0 -51.912751 -400.466551 -400.466551 749.020351 + 2 1 1 0 -6.483807 22.509202 22.509202 -51.502212 + 2 1 0 1 0.267134 18.444272 18.444272 -36.621410 + 2 0 2 0 -44.760063 -660.100607 -660.100607 1275.441150 + 2 0 1 1 -2.913981 -6.283112 -6.283112 9.652244 + 2 0 0 2 -60.327335 -82.908283 -82.908283 105.489231 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.620855 -4.366990 0.403001 -0.000243 -0.000158 0.000096 + 2 C 3.748615 -1.651761 -0.713851 -0.000111 -0.000288 0.000139 + 3 C 1.697056 -5.609659 0.310832 0.000327 0.000322 -0.000207 + 4 C 3.892200 -4.246921 -0.262434 -0.000151 -0.000096 0.000070 + 5 C 0.852912 6.574726 -0.529578 0.000237 -0.000125 -0.000214 + 6 C -0.815127 -1.751470 -0.063409 -0.000576 -0.000345 0.000469 + 7 C 1.423038 -0.411731 -0.608663 0.000408 0.000535 -0.000508 + 8 O -5.312507 -1.937403 0.547840 0.000085 0.000021 -0.000117 + 9 O 0.809722 3.492967 2.912612 0.000090 0.000119 0.000163 + 10 O -3.595443 1.845479 -0.541276 0.000065 -0.000146 0.000306 + 11 C -3.397676 -0.690686 0.030821 0.000360 0.000037 -0.000199 + 12 C 0.999775 4.014393 0.665326 -0.000158 -0.000329 -0.000353 + 13 O 1.453473 2.182759 -1.205352 -0.000167 -0.000066 0.000301 + 14 H -5.377742 2.345067 -0.410339 -0.000083 0.000016 -0.000128 + 15 H -2.348509 -5.379572 0.828463 -0.000034 0.000176 -0.000035 + 16 H 5.416891 -0.550683 -1.156236 0.000012 0.000101 -0.000086 + 17 H 1.792642 -7.623171 0.679052 -0.000058 -0.000086 0.000139 + 18 H 5.708585 -5.193410 -0.350969 0.000088 0.000076 -0.000107 + 19 H -0.729157 6.614012 -1.860684 -0.000153 0.000056 0.000103 + 20 H 0.581287 8.004312 0.928436 -0.000122 0.000072 -0.000086 + 21 H 2.580850 6.974455 -1.593316 0.000183 0.000109 0.000252 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.08 | 15.74 | + ---------------------------------------- + | WALL | 0.08 | 15.90 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -648.49564856 -9.1D-06 0.00043 0.00009 0.01134 0.05471 1580.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39259 0.00016 + 2 Stretch 1 6 1.40966 -0.00017 + 3 Stretch 1 15 1.08334 -0.00007 + 4 Stretch 2 4 1.39599 -0.00007 + 5 Stretch 2 7 1.39577 -0.00008 + 6 Stretch 2 16 1.08336 0.00008 + 7 Stretch 3 4 1.40051 -0.00005 + 8 Stretch 3 17 1.08436 0.00011 + 9 Stretch 4 18 1.08487 0.00005 + 10 Stretch 5 12 1.49718 0.00007 + 11 Stretch 5 19 1.09430 0.00005 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09440 0.00004 + 14 Stretch 6 7 1.41019 0.00033 + 15 Stretch 6 11 1.47826 -0.00043 + 16 Stretch 7 13 1.40888 -0.00020 + 17 Stretch 8 11 1.23970 -0.00011 + 18 Stretch 9 12 1.22494 0.00012 + 19 Stretch 10 11 1.37978 -0.00016 + 20 Stretch 10 14 0.98195 0.00007 + 21 Stretch 12 13 1.40607 -0.00018 + 22 Bend 1 3 4 119.66966 0.00007 + 23 Bend 1 3 17 119.91998 -0.00008 + 24 Bend 1 6 7 117.91666 0.00001 + 25 Bend 1 6 11 115.74417 0.00005 + 26 Bend 2 4 3 119.89804 0.00003 + 27 Bend 2 4 18 119.67024 -0.00008 + 28 Bend 2 7 6 120.81842 -0.00009 + 29 Bend 2 7 13 116.04803 0.00003 + 30 Bend 3 1 6 121.44887 -0.00009 + 31 Bend 3 1 15 121.13262 0.00014 + 32 Bend 3 4 18 120.43123 0.00006 + 33 Bend 4 2 7 120.24216 0.00006 + 34 Bend 4 2 16 121.44734 0.00001 + 35 Bend 4 3 17 120.41027 0.00001 + 36 Bend 5 12 9 127.56102 -0.00010 + 37 Bend 5 12 13 109.59314 0.00002 + 38 Bend 6 1 15 117.41789 -0.00005 + 39 Bend 6 7 13 123.05022 0.00006 + 40 Bend 6 11 8 124.12497 -0.00003 + 41 Bend 6 11 10 115.59939 0.00003 + 42 Bend 7 2 16 118.31031 -0.00008 + 43 Bend 7 6 11 126.33067 -0.00006 + 44 Bend 7 13 12 120.79832 0.00008 + 45 Bend 8 11 10 120.26910 -0.00001 + 46 Bend 9 12 13 122.83612 0.00007 + 47 Bend 11 10 14 108.61717 0.00003 + 48 Bend 12 5 19 109.19358 0.00001 + 49 Bend 12 5 20 109.63015 0.00005 + 50 Bend 12 5 21 110.41217 -0.00002 + 51 Bend 19 5 20 109.97061 -0.00009 + 52 Bend 19 5 21 107.72541 0.00010 + 53 Bend 20 5 21 109.88248 -0.00006 + 54 Torsion 1 3 4 2 0.60333 0.00002 + 55 Torsion 1 3 4 18 -179.65054 0.00002 + 56 Torsion 1 6 7 2 0.82900 0.00000 + 57 Torsion 1 6 7 13 177.37673 0.00001 + 58 Torsion 1 6 11 8 1.94825 -0.00006 + 59 Torsion 1 6 11 10 -177.12071 -0.00005 + 60 Torsion 2 4 3 17 -179.50648 0.00003 + 61 Torsion 2 7 6 11 -178.06121 0.00004 + 62 Torsion 2 7 13 12 -111.10370 -0.00006 + 63 Torsion 3 1 6 7 -0.54989 0.00001 + 64 Torsion 3 1 6 11 178.45755 -0.00003 + 65 Torsion 3 4 2 7 -0.32629 -0.00001 + 66 Torsion 3 4 2 16 179.83381 0.00001 + 67 Torsion 4 2 7 6 -0.40343 0.00000 + 68 Torsion 4 2 7 13 -177.18286 -0.00001 + 69 Torsion 4 3 1 6 -0.15804 -0.00001 + 70 Torsion 4 3 1 15 179.54685 -0.00001 + 71 Torsion 5 12 13 7 -173.62254 -0.00012 + 72 Torsion 6 1 3 17 179.95123 -0.00002 + 73 Torsion 6 7 2 16 179.44143 -0.00002 + 74 Torsion 6 7 13 12 72.19612 -0.00007 + 75 Torsion 6 11 10 14 -179.65277 -0.00007 + 76 Torsion 7 2 4 18 179.92564 -0.00002 + 77 Torsion 7 6 1 15 179.73467 0.00000 + 78 Torsion 7 6 11 8 -179.14045 -0.00010 + 79 Torsion 7 6 11 10 1.79059 -0.00009 + 80 Torsion 7 13 12 9 7.43327 -0.00008 + 81 Torsion 8 11 10 14 1.23962 -0.00006 + 82 Torsion 9 12 5 19 -119.26458 -0.00000 + 83 Torsion 9 12 5 20 1.27404 -0.00007 + 84 Torsion 9 12 5 21 122.47241 -0.00012 + 85 Torsion 11 6 1 15 -1.25789 -0.00003 + 86 Torsion 11 6 7 13 -1.51349 0.00005 + 87 Torsion 13 7 2 16 2.66201 -0.00003 + 88 Torsion 13 12 5 19 61.85453 0.00004 + 89 Torsion 13 12 5 20 -177.60686 -0.00003 + 90 Torsion 13 12 5 21 -56.40849 -0.00008 + 91 Torsion 15 1 3 17 -0.34388 -0.00002 + 92 Torsion 16 2 4 18 0.08574 0.00000 + 93 Torsion 17 3 4 18 0.23964 0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1478.3 + Time prior to 1st pass: 1478.3 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.211D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956216301 -1.43D+03 1.17D-04 1.18D-04 1496.8 + d= 0,ls=0.0,diis 2 -648.4956533049 -3.17D-05 1.71D-05 1.76D-06 1502.5 + d= 0,ls=0.0,diis 3 -648.4956535477 -2.43D-07 8.05D-06 1.48D-06 1508.2 + + + Total DFT energy = -648.495653547650 + One electron energy = -2428.303899887387 + Coulomb energy = 1087.446256035134 + Exchange-Corr. energy = -86.122338006181 + Nuclear repulsion energy = 778.484328310783 + + Numeric. integr. density = 93.999969171053 + + Total iterative time = 30.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019862D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123254D+00 + MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323004 10 O s 83 0.300936 10 O s + 92 0.210809 11 C s 65 0.200105 8 O s + 114 0.193731 13 O s 69 0.184103 8 O s + 110 0.160196 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113935D+00 + MO Center= -4.0D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324909 13 O s 110 0.288780 13 O s + 74 0.214320 9 O s 78 0.208706 9 O s + 101 0.205087 12 C s 87 -0.172574 10 O s + 83 -0.159962 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039956D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351303 9 O s 114 -0.351973 13 O s + 78 0.347556 9 O s 110 -0.278880 13 O s + 104 0.217616 12 C pz 73 -0.159066 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030039D+00 + MO Center= -2.3D+00, -2.1D-01, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377459 8 O s 65 0.351493 8 O s + 87 -0.351807 10 O s 83 -0.296993 10 O s + 94 -0.183236 11 C py 64 -0.161035 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821379D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201675 6 C s 2 0.179566 1 C s + 56 0.172546 7 C s 11 0.169389 2 C s + 29 0.167740 4 C s 20 0.166864 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920303D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226766 4 C s 47 -0.222059 6 C s + 20 0.167162 3 C s 33 0.161676 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860879D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195271 1 C s 11 -0.191160 2 C s + 38 0.181117 5 C s 42 0.162516 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512453D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261896 5 C s 42 0.240546 5 C s + 20 -0.185037 3 C s 11 0.154832 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837281D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207874 11 C s 29 0.192649 4 C s + 96 0.171260 11 C s 84 0.168043 10 O px + 85 -0.162823 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473065D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258660 13 O py 20 -0.174171 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136589D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218130 7 C px 85 -0.178283 10 O py + 48 -0.173213 6 C px 11 0.152541 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915662D-01 + MO Center= 1.1D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.193013 13 O py 85 0.189477 10 O py + 58 0.183766 7 C py 94 -0.175966 11 C py + 48 -0.151897 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320642D-01 + MO Center= 1.4D-01, -1.0D+00, -8.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.195639 11 C py 22 -0.194468 3 C py + 13 0.184962 2 C py 85 0.184265 10 O py + 124 0.161181 17 H s 6 -0.151195 1 C s + 48 -0.150399 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099634D-01 + MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211516 8 O s 30 0.195035 4 C px + 57 -0.191005 7 C px 111 -0.170382 13 O px + 4 -0.164873 1 C py 12 0.158566 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987100D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287846 12 C py 41 0.216641 5 C pz + 76 0.209711 9 O py 40 -0.200574 5 C py + 105 0.172746 12 C s 78 -0.167870 9 O s + 101 0.168124 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864440D-01 + MO Center= 4.3D-01, -2.2D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202765 4 C px 51 0.161706 6 C s + 85 -0.157769 10 O py 97 -0.158288 11 C px + 126 0.157103 18 H s 102 0.152857 12 C px + 113 0.150539 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730688D-01 + MO Center= 4.0D-01, 7.6D-01, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.291806 9 O s 77 0.255827 9 O pz + 113 -0.228153 13 O pz 51 0.158245 6 C s + 74 0.151605 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.709048D-01 + MO Center= -9.6D-01, -7.1D-01, 3.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254763 8 O s 84 0.243267 10 O px + 87 0.205201 10 O s 66 -0.197279 8 O px + 67 -0.190556 8 O py 31 -0.165091 4 C py + 57 0.158798 7 C px 21 0.157685 3 C px + 65 0.155381 8 O s 92 -0.153410 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.602282D-01 + MO Center= -2.2D-01, 9.8D-01, 3.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222119 5 C px 102 0.196348 12 C px + 75 0.163874 9 O px 69 0.162951 8 O s + 86 -0.157538 10 O pz 95 -0.150682 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.534677D-01 + MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.277703 11 C pz 86 0.257475 10 O pz + 68 0.249784 8 O pz 90 0.163878 10 O pz + 99 0.156157 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501208D-01 + MO Center= 5.7D-01, -8.5D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229849 1 C py 12 0.223614 2 C px + 122 0.191259 16 H s 13 0.189697 2 C py + 3 0.170889 1 C px 49 -0.168974 6 C py + 120 -0.168199 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181519D-01 + MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327508 5 C pz 130 0.257731 20 H s + 131 0.210070 20 H s 40 0.203467 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087812D-01 + MO Center= 4.6D-01, 5.2D-02, 2.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274075 9 O pz 104 -0.196363 12 C pz + 113 0.195964 13 O pz 22 0.182977 3 C py + 81 0.153374 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038928D-01 + MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.279129 8 O px 84 0.278234 10 O px + 53 -0.178484 6 C py 85 0.177715 10 O py + 87 0.176641 10 O s 97 0.172010 11 C px + 70 0.168552 8 O px 93 -0.158847 11 C px + 51 -0.155365 6 C s 88 0.150755 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934610D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.249045 13 O px 39 -0.229870 5 C px + 21 -0.222201 3 C px 30 0.204805 4 C px + 3 0.188903 1 C px 115 0.152218 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.835514D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217017 4 C py 4 0.197749 1 C py + 22 -0.192641 3 C py 13 -0.166772 2 C py + 23 0.167079 3 C pz 14 0.162331 2 C pz + 124 0.162215 17 H s 125 0.150327 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688976D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293212 9 O px 102 0.197759 12 C px + 79 0.185658 9 O px 57 -0.181638 7 C px + 30 -0.168696 4 C px 3 -0.163316 1 C px + 21 0.158499 3 C px 39 -0.153641 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637245D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273338 13 O pz 117 0.188256 13 O pz + 5 -0.186055 1 C pz 32 -0.186412 4 C pz + 112 -0.169970 13 O py 49 -0.158650 6 C py + 77 0.151148 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251668D-01 + MO Center= -1.7D+00, 1.7D-01, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.424955 10 O pz 68 -0.369386 8 O pz + 90 0.334075 10 O pz 72 -0.260643 8 O pz + 111 0.205029 13 O px 115 0.150162 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.136124D-01 + MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.430077 13 O px 75 -0.342120 9 O px + 115 0.318531 13 O px 79 -0.242028 9 O px + 86 -0.209658 10 O pz 90 -0.154032 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883579D-01 + MO Center= -1.7D+00, -1.5D-01, 3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.431606 8 O py 71 0.284652 8 O py + 66 -0.276473 8 O px 76 -0.277832 9 O py + 51 0.249774 6 C s 85 0.203438 10 O py + 98 0.199469 11 C py 89 0.195552 10 O py + 80 -0.179258 9 O py 87 -0.172364 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843947D-01 + MO Center= -2.1D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478546 9 O py 80 0.310955 9 O py + 67 0.246092 8 O py 42 -0.201083 5 C s + 114 0.181071 13 O s 71 0.166282 8 O py + 66 -0.158562 8 O px 107 0.151596 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733142D-01 + MO Center= 3.9D-01, -1.4D+00, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317107 6 C pz 32 0.288422 4 C pz + 14 0.236111 2 C pz 54 -0.231230 6 C pz + 5 -0.228993 1 C pz 68 0.220778 8 O pz + 36 0.204924 4 C pz 18 0.164859 2 C pz + 72 0.161718 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605979D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292272 3 C pz 59 -0.287737 7 C pz + 113 0.245004 13 O pz 14 -0.221235 2 C pz + 27 0.211752 3 C pz 117 0.200013 13 O pz + 5 0.194861 1 C pz 63 -0.173875 7 C pz + 18 -0.168689 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.435640D-02 + MO Center= -4.0D-01, -1.1D+00, -9.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.328968 11 C pz 36 0.317608 4 C pz + 54 0.279773 6 C pz 32 0.274547 4 C pz + 68 -0.273635 8 O pz 72 -0.263264 8 O pz + 9 -0.251321 1 C pz 99 0.245550 11 C pz + 59 -0.231563 7 C pz 63 -0.227972 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.979685D-02 + MO Center= 7.8D-01, -6.5D-01, 7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380249 2 C pz 9 0.370739 1 C pz + 27 -0.336493 3 C pz 63 -0.302561 7 C pz + 14 0.287324 2 C pz 59 -0.285279 7 C pz + 102 0.285860 12 C px 5 0.281219 1 C pz + 23 -0.252647 3 C pz 106 0.253122 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.206810D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.481508 12 C px 106 0.404466 12 C px + 79 -0.340924 9 O px 75 -0.336906 9 O px + 129 0.322197 19 H s 133 -0.284001 21 H s + 27 0.230644 3 C pz 63 0.231045 7 C pz + 15 0.215843 2 C s 9 -0.204556 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.948395D-02 + MO Center= -2.6D-01, -1.2D+00, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448954 4 C pz 95 -0.441599 11 C pz + 99 -0.426555 11 C pz 27 -0.327017 3 C pz + 54 0.322051 6 C pz 18 -0.310984 2 C pz + 32 0.288782 4 C pz 72 0.273282 8 O pz + 50 0.258882 6 C pz 68 0.251531 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.944799D-02 + MO Center= -2.5D+00, 1.1D+00, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326946 14 H s 87 -0.825260 10 O s + 96 0.506528 11 C s 52 0.440847 6 C px + 88 0.441151 10 O px 60 -0.373799 7 C s + 42 -0.364288 5 C s 129 0.355338 19 H s + 51 -0.274724 6 C s 84 0.275113 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.478799D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967269 18 H s 123 0.825114 16 H s + 33 -0.804437 4 C s 125 0.736417 17 H s + 24 -0.664611 3 C s 42 0.554206 5 C s + 121 0.497046 15 H s 15 -0.478177 2 C s + 114 0.459627 13 O s 6 -0.438445 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107776D-01 + MO Center= 6.0D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.122756 5 C s 133 -1.125388 21 H s + 131 -0.973712 20 H s 129 -0.836582 19 H s + 105 -0.640661 12 C s 114 0.452785 13 O s + 123 -0.403180 16 H s 125 -0.401788 17 H s + 119 0.354586 14 H s 127 -0.320776 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.281098D-01 + MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.020340 17 H s 133 -0.808944 21 H s + 129 -0.737017 19 H s 45 -0.708761 5 C pz + 24 -0.703270 3 C s 114 -0.586000 13 O s + 131 0.558343 20 H s 26 0.492926 3 C py + 42 0.487585 5 C s 127 0.469331 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408260D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267128 16 H s 24 1.013291 3 C s + 121 -0.954819 15 H s 15 -0.921138 2 C s + 125 -0.854940 17 H s 33 -0.652570 4 C s + 127 0.628896 18 H s 6 0.591156 1 C s + 7 -0.591032 1 C px 129 -0.509456 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509753D-01 + MO Center= 4.5D-01, -6.0D-01, -9.6D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.760723 12 C s 131 -0.685929 20 H s + 54 0.513256 6 C pz 44 0.499700 5 C py + 33 0.484358 4 C s 9 -0.471233 1 C pz + 127 -0.462470 18 H s 27 0.416922 3 C pz + 36 -0.392500 4 C pz 18 0.363755 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594097D-01 + MO Center= 6.7D-01, 1.2D+00, 4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.299555 20 H s 6 -0.793789 1 C s + 133 -0.795696 21 H s 127 -0.781163 18 H s + 121 0.712334 15 H s 96 0.644508 11 C s + 45 -0.598988 5 C pz 44 -0.595333 5 C py + 15 -0.584135 2 C s 33 0.555789 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672442D-01 + MO Center= 1.6D+00, 8.3D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.375234 18 H s 123 -1.056103 16 H s + 129 1.040455 19 H s 16 0.923393 2 C px + 34 -0.904672 4 C px 43 0.843200 5 C px + 33 -0.829793 4 C s 6 0.767233 1 C s + 133 -0.763007 21 H s 125 -0.715945 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727194D-01 + MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.160217 19 H s 133 -1.000224 21 H s + 43 0.915600 5 C px 123 0.915991 16 H s + 16 -0.688292 2 C px 127 -0.691545 18 H s + 125 0.614008 17 H s 131 -0.600732 20 H s + 105 0.580352 12 C s 62 0.563486 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836474D-01 + MO Center= 1.4D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421611 15 H s 125 -1.117479 17 H s + 15 -1.058016 2 C s 60 0.991848 7 C s + 105 0.992963 12 C s 24 0.905775 3 C s + 8 0.776844 1 C py 26 -0.767380 3 C py + 7 0.688910 1 C px 35 0.670848 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.146807D-01 + MO Center= -9.6D-01, -5.8D-02, -1.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.006610 11 C s 6 1.216263 1 C s + 105 1.092027 12 C s 52 0.876001 6 C px + 33 -0.787193 4 C s 121 -0.788649 15 H s + 51 -0.593774 6 C s 89 0.584018 10 O py + 87 -0.544759 10 O s 25 0.503062 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283578D-01 + MO Center= 5.2D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.977884 12 C s 42 -1.302705 5 C s + 44 1.013002 5 C py 96 -0.990614 11 C s + 24 -0.843300 3 C s 45 -0.717588 5 C pz + 107 0.708284 12 C py 60 -0.579567 7 C s + 51 0.560834 6 C s 15 0.540806 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407040D-01 + MO Center= 1.3D-01, -7.6D-01, -8.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.160210 7 C s 33 -1.048229 4 C s + 51 -1.003219 6 C s 16 0.986362 2 C px + 26 0.949648 3 C py 125 0.836606 17 H s + 62 -0.728693 7 C py 17 -0.681635 2 C py + 98 -0.663846 11 C py 69 -0.611493 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689224D-01 + MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.563428 12 C py 42 1.437914 5 C s + 44 -1.013467 5 C py 6 -0.734688 1 C s + 53 -0.731646 6 C py 78 -0.707245 9 O s + 8 -0.675408 1 C py 24 -0.668884 3 C s + 45 0.626230 5 C pz 123 -0.598873 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807110D-01 + MO Center= 1.5D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.992177 4 C s 6 -1.483874 1 C s + 25 -1.408168 3 C px 96 1.126309 11 C s + 17 1.012830 2 C py 34 -0.984518 4 C px + 69 -0.889611 8 O s 97 -0.863244 11 C px + 51 0.793819 6 C s 7 -0.618443 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124988D-01 + MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.337765 3 C s 108 1.490277 12 C pz + 78 -1.306557 9 O s 7 -1.296295 1 C px + 53 1.100235 6 C py 8 1.070240 1 C py + 26 1.025704 3 C py 35 0.933505 4 C py + 34 0.913756 4 C px 60 -0.844892 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157478D-01 + MO Center= 7.0D-01, -1.1D+00, -8.9D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.474921 2 C s 35 -1.514937 4 C py + 6 1.196700 1 C s 97 -1.135438 11 C px + 24 -1.086737 3 C s 16 -0.996267 2 C px + 61 -0.983611 7 C px 52 -0.935947 6 C px + 51 -0.917021 6 C s 8 0.907896 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.375565D-01 + MO Center= 3.8D-01, 2.8D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.209407 7 C s 108 1.898737 12 C pz + 51 1.560081 6 C s 8 -1.523836 1 C py + 53 -1.500834 6 C py 78 -1.289535 9 O s + 6 -1.118889 1 C s 24 -0.984862 3 C s + 17 -0.907339 2 C py 116 0.894372 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.597596D-01 + MO Center= -3.5D-01, -6.9D-01, -8.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.915668 6 C s 97 -2.015846 11 C px + 33 -1.674066 4 C s 52 -1.485789 6 C px + 17 -1.443971 2 C py 96 -1.422429 11 C s + 61 1.133821 7 C px 53 0.881004 6 C py + 35 -0.673996 4 C py 98 0.631008 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.942646D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270151 1 C s 60 -2.173546 7 C s + 25 1.974716 3 C px 51 1.957989 6 C s + 98 -1.361351 11 C py 35 1.291444 4 C py + 69 -1.291981 8 O s 52 1.269898 6 C px + 61 1.175142 7 C px 15 -1.077819 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.917379D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.474078 1 C s 53 2.374579 6 C py + 15 -2.311068 2 C s 24 -2.039833 3 C s + 33 2.016902 4 C s 8 1.779269 1 C py + 16 1.715666 2 C px 34 -1.701510 4 C px + 62 -1.664899 7 C py 61 1.520899 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.991046D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.130411 6 C py 6 2.015647 1 C s + 15 -1.851379 2 C s 24 -1.680505 3 C s + 8 1.658279 1 C py 34 -1.627012 4 C px + 61 1.619902 7 C px 33 1.573388 4 C s + 16 1.477575 2 C px 26 -1.321348 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.124840D-01 + MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.550268 6 C px 6 -1.301631 1 C s + 33 -1.288945 4 C s 7 -1.203747 1 C px + 60 -1.196653 7 C s 15 1.181972 2 C s + 35 -1.166738 4 C py 24 1.152034 3 C s + 62 1.066614 7 C py 61 0.964530 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 2 0 1010 1010 + data(b): 2.65e+08 1.05e+06 0.00e+00 5.30e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02939312 y = -0.01719575 z = 0.08519351 + + moments of inertia (a.u.) + ------------------ + 2476.493806468502 76.209808179796 64.928209521668 + 76.209808179796 1591.293423653041 -43.083986019113 + 64.928209521668 -43.083986019113 3667.003823065776 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679618 -0.220739 -0.220739 1.121095 + 1 0 1 0 0.245416 -0.397295 -0.397295 1.040006 + 1 0 0 1 -0.786999 -3.500279 -3.500279 6.213560 + + 2 2 0 0 -51.906007 -400.342616 -400.342616 748.779226 + 2 1 1 0 -6.470324 22.841800 22.841800 -52.153923 + 2 1 0 1 0.303980 18.724800 18.724800 -37.145620 + 2 0 2 0 -44.744383 -659.972431 -659.972431 1275.200479 + 2 0 1 1 -2.896541 -6.182442 -6.182442 9.468344 + 2 0 0 2 -60.335031 -82.996876 -82.996876 105.658721 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-06 hess= 5.1D-07 energy= -648.495654 mode=accept + new step= 1.00 predicted energy= -648.495654 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806693 -2.31068421 0.21337420 + 2 C 6.0000 1.98423638 -0.87426151 -0.37767784 + 3 C 6.0000 0.89815394 -2.96874001 0.16388750 + 4 C 6.0000 2.05987179 -2.24767274 -0.13945704 + 5 C 6.0000 0.45121193 3.47903460 -0.27993914 + 6 C 6.0000 -0.43075103 -0.92652475 -0.03319324 + 7 C 6.0000 0.75361491 -0.21785656 -0.32167556 + 8 O 8.0000 -2.81028562 -1.02297561 0.29611460 + 9 O 8.0000 0.42342088 1.84775219 1.54145279 + 10 O 8.0000 -1.90257664 0.97612574 -0.29115999 + 11 C 6.0000 -1.79739309 -0.36472307 0.01747323 + 12 C 6.0000 0.52745317 2.12411747 0.35245975 + 13 O 8.0000 0.77029774 1.15519374 -0.63716014 + 14 H 1.0000 -2.84558100 1.24092873 -0.22057483 + 15 H 1.0000 -1.24231362 -2.84650247 0.43868444 + 16 H 1.0000 2.86720468 -0.29181913 -0.61152031 + 17 H 1.0000 0.94856600 -4.03427636 0.35818667 + 18 H 1.0000 3.02082412 -2.74884338 -0.18676441 + 19 H 1.0000 -0.38691399 3.50130325 -0.98318542 + 20 H 1.0000 0.30961673 4.23555623 0.49199575 + 21 H 1.0000 1.36501774 3.68909676 -0.84423679 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.4843283108 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1210950508 1.0400055969 6.2135596264 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495653547650 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619957 -4.366560 0.403219 -0.000115 -0.000109 0.000091 + 2 C 3.749663 -1.652115 -0.713708 -0.000061 -0.000226 0.000124 + 3 C 1.697265 -5.610105 0.309702 0.000254 0.000190 -0.000183 + 4 C 3.892593 -4.247486 -0.263536 -0.000119 -0.000050 0.000054 + 5 C 0.852667 6.574422 -0.529008 0.000224 -0.000168 -0.000301 + 6 C -0.814001 -1.750878 -0.062726 -0.000377 -0.000298 0.000421 + 7 C 1.424126 -0.411689 -0.607879 0.000267 0.000459 -0.000426 + 8 O -5.310670 -1.933144 0.559575 -0.000015 0.000017 -0.000084 + 9 O 0.800149 3.491745 2.912923 0.000062 0.000037 0.000419 + 10 O -3.595349 1.844610 -0.550213 0.000079 -0.000095 0.000271 + 11 C -3.396580 -0.689227 0.033020 0.000358 0.000043 -0.000205 + 12 C 0.996742 4.014000 0.666052 -0.000135 -0.000234 -0.000514 + 13 O 1.455652 2.183000 -1.204058 -0.000170 -0.000053 0.000251 + 14 H -5.377368 2.345015 -0.416826 -0.000136 0.000035 -0.000116 + 15 H -2.347632 -5.379110 0.828993 -0.000041 0.000138 -0.000038 + 16 H 5.418231 -0.551458 -1.155606 -0.000001 0.000061 -0.000071 + 17 H 1.792530 -7.623677 0.676875 -0.000049 -0.000049 0.000128 + 18 H 5.708530 -5.194561 -0.352934 0.000054 0.000072 -0.000104 + 19 H -0.731161 6.616504 -1.857951 -0.000120 0.000082 0.000100 + 20 H 0.585091 8.004041 0.929737 -0.000116 0.000036 -0.000056 + 21 H 2.579510 6.971382 -1.595376 0.000157 0.000111 0.000238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.73 | + ---------------------------------------- + | WALL | 0.08 | 15.73 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -648.49565355 -5.0D-06 0.00039 0.00008 0.00274 0.01173 1643.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39252 0.00012 + 2 Stretch 1 6 1.40969 -0.00012 + 3 Stretch 1 15 1.08338 -0.00004 + 4 Stretch 2 4 1.39597 -0.00007 + 5 Stretch 2 7 1.39586 -0.00005 + 6 Stretch 2 16 1.08331 0.00005 + 7 Stretch 3 4 1.40055 -0.00004 + 8 Stretch 3 17 1.08428 0.00007 + 9 Stretch 4 18 1.08482 0.00002 + 10 Stretch 5 12 1.49718 0.00006 + 11 Stretch 5 19 1.09431 0.00003 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09435 0.00003 + 14 Stretch 6 7 1.41002 0.00020 + 15 Stretch 6 11 1.47848 -0.00027 + 16 Stretch 7 13 1.40893 -0.00021 + 17 Stretch 8 11 1.23971 -0.00002 + 18 Stretch 9 12 1.22511 0.00039 + 19 Stretch 10 11 1.37992 -0.00009 + 20 Stretch 10 14 0.98202 0.00013 + 21 Stretch 12 13 1.40611 -0.00019 + 22 Bend 1 3 4 119.65749 0.00003 + 23 Bend 1 3 17 119.93188 -0.00005 + 24 Bend 1 6 7 117.91051 0.00001 + 25 Bend 1 6 11 115.74973 0.00007 + 26 Bend 2 4 3 119.90377 0.00002 + 27 Bend 2 4 18 119.67449 -0.00007 + 28 Bend 2 7 6 120.82335 -0.00006 + 29 Bend 2 7 13 116.03073 0.00002 + 30 Bend 3 1 6 121.46198 -0.00006 + 31 Bend 3 1 15 121.11617 0.00011 + 32 Bend 3 4 18 120.42125 0.00005 + 33 Bend 4 2 7 120.23664 0.00005 + 34 Bend 4 2 16 121.44226 0.00000 + 35 Bend 4 3 17 120.41055 0.00002 + 36 Bend 5 12 9 127.57247 -0.00007 + 37 Bend 5 12 13 109.57984 -0.00001 + 38 Bend 6 1 15 117.42115 -0.00005 + 39 Bend 6 7 13 123.06258 0.00005 + 40 Bend 6 11 8 124.13711 -0.00000 + 41 Bend 6 11 10 115.59580 0.00004 + 42 Bend 7 2 16 118.32091 -0.00006 + 43 Bend 7 6 11 126.33170 -0.00008 + 44 Bend 7 13 12 120.79028 0.00006 + 45 Bend 8 11 10 120.26022 -0.00004 + 46 Bend 9 12 13 122.83837 0.00008 + 47 Bend 11 10 14 108.61066 0.00003 + 48 Bend 12 5 19 109.19994 0.00004 + 49 Bend 12 5 20 109.60674 0.00001 + 50 Bend 12 5 21 110.42596 -0.00000 + 51 Bend 19 5 20 109.96690 -0.00008 + 52 Bend 19 5 21 107.71360 0.00009 + 53 Bend 20 5 21 109.90152 -0.00005 + 54 Torsion 1 3 4 2 0.59687 0.00002 + 55 Torsion 1 3 4 18 -179.65711 0.00002 + 56 Torsion 1 6 7 2 0.83416 0.00000 + 57 Torsion 1 6 7 13 177.38128 0.00001 + 58 Torsion 1 6 11 8 2.21474 -0.00005 + 59 Torsion 1 6 11 10 -176.83057 -0.00004 + 60 Torsion 2 4 3 17 -179.50768 0.00003 + 61 Torsion 2 7 6 11 -178.08513 0.00004 + 62 Torsion 2 7 13 12 -111.25998 -0.00007 + 63 Torsion 3 1 6 7 -0.57716 0.00000 + 64 Torsion 3 1 6 11 178.45625 -0.00003 + 65 Torsion 3 4 2 7 -0.34160 -0.00001 + 66 Torsion 3 4 2 16 179.82122 0.00001 + 67 Torsion 4 2 7 6 -0.38766 0.00000 + 68 Torsion 4 2 7 13 -177.16746 -0.00000 + 69 Torsion 4 3 1 6 -0.12987 -0.00001 + 70 Torsion 4 3 1 15 179.55658 -0.00001 + 71 Torsion 5 12 13 7 -173.62507 -0.00013 + 72 Torsion 6 1 3 17 179.97417 -0.00002 + 73 Torsion 6 7 2 16 179.45455 -0.00002 + 74 Torsion 6 7 13 12 72.03975 -0.00007 + 75 Torsion 6 11 10 14 -179.64185 -0.00006 + 76 Torsion 7 2 4 18 179.91047 -0.00002 + 77 Torsion 7 6 1 15 179.72526 0.00001 + 78 Torsion 7 6 11 8 -178.84555 -0.00008 + 79 Torsion 7 6 11 10 2.10914 -0.00008 + 80 Torsion 7 13 12 9 7.40924 -0.00008 + 81 Torsion 8 11 10 14 1.27299 -0.00005 + 82 Torsion 9 12 5 19 -118.98581 0.00000 + 83 Torsion 9 12 5 20 1.53782 -0.00007 + 84 Torsion 9 12 5 21 122.75351 -0.00012 + 85 Torsion 11 6 1 15 -1.24133 -0.00003 + 86 Torsion 11 6 7 13 -1.53801 0.00004 + 87 Torsion 13 7 2 16 2.67475 -0.00002 + 88 Torsion 13 12 5 19 62.11065 0.00004 + 89 Torsion 13 12 5 20 -177.36572 -0.00003 + 90 Torsion 13 12 5 21 -56.15002 -0.00008 + 91 Torsion 15 1 3 17 -0.33938 -0.00002 + 92 Torsion 16 2 4 18 0.07329 0.00000 + 93 Torsion 17 3 4 18 0.23834 0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1539.5 + Time prior to 1st pass: 1539.5 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4941388836 -1.43D+03 8.09D-04 5.66D-03 1558.1 + d= 0,ls=0.0,diis 2 -648.4956580887 -1.52D-03 1.29D-04 8.68D-05 1563.8 + d= 0,ls=0.0,diis 3 -648.4956618251 -3.74D-06 7.70D-05 1.52D-04 1569.5 + d= 0,ls=0.0,diis 4 -648.4956758931 -1.41D-05 2.26D-05 1.44D-05 1575.2 + d= 0,ls=0.0,diis 5 -648.4956772716 -1.38D-06 7.07D-06 1.43D-06 1581.0 + d= 0,ls=0.0,diis 6 -648.4956774141 -1.43D-07 2.14D-06 3.99D-08 1586.7 + + + Total DFT energy = -648.495677414092 + One electron energy = -2428.619852780784 + Coulomb energy = 1087.601824595265 + Exchange-Corr. energy = -86.121305163922 + Nuclear repulsion energy = 778.643655935349 + + Numeric. integr. density = 93.999970369001 + + Total iterative time = 47.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019873D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123122D+00 + MO Center= -1.5D+00, 4.8D-01, -2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320702 10 O s 83 0.298973 10 O s + 92 0.209994 11 C s 65 0.200109 8 O s + 114 0.195518 13 O s 69 0.184386 8 O s + 110 0.161760 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113891D+00 + MO Center= -6.2D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322145 13 O s 110 0.286566 13 O s + 74 0.214757 9 O s 78 0.209072 9 O s + 101 0.204535 12 C s 87 -0.174498 10 O s + 83 -0.161802 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040137D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353738 13 O s 74 0.350350 9 O s + 78 0.346709 9 O s 110 -0.280339 13 O s + 104 0.216930 12 C pz 73 -0.158634 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030180D+00 + MO Center= -2.3D+00, -2.0D-01, 5.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376783 8 O s 87 -0.352888 10 O s + 65 0.350853 8 O s 83 -0.297996 10 O s + 94 -0.181171 11 C py 64 -0.160734 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821139D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201803 6 C s 2 0.179714 1 C s + 56 0.172534 7 C s 11 0.169212 2 C s + 20 0.166925 3 C s 29 0.167646 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919583D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226100 4 C s 47 -0.220857 6 C s + 20 0.168043 3 C s 33 0.161265 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860625D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195277 1 C s 11 -0.191976 2 C s + 38 0.180510 5 C s 42 0.162112 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513038D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261483 5 C s 42 0.240294 5 C s + 20 -0.185333 3 C s 11 0.154982 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835856D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207626 11 C s 29 0.192697 4 C s + 96 0.171100 11 C s 84 0.167454 10 O px + 85 -0.162058 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470427D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258008 13 O py 20 -0.174218 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.137722D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218318 7 C px 48 -0.175306 6 C px + 85 -0.176122 10 O py 11 0.152516 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913214D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192368 13 O py 85 0.190235 10 O py + 58 0.182949 7 C py 94 -0.176245 11 C py + 48 -0.150345 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318792D-01 + MO Center= 1.4D-01, -1.0D+00, -9.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195782 3 C py 94 -0.194041 11 C py + 13 0.184684 2 C py 85 0.183741 10 O py + 124 0.161649 17 H s 6 -0.150576 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100041D-01 + MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210506 8 O s 30 0.195734 4 C px + 57 -0.191859 7 C px 111 -0.170838 13 O px + 4 -0.164966 1 C py 12 0.159396 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989781D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286090 12 C py 41 0.217258 5 C pz + 76 0.209730 9 O py 40 -0.199273 5 C py + 105 0.173021 12 C s 78 -0.169645 9 O s + 101 0.168659 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863487D-01 + MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202185 4 C px 51 0.162133 6 C s + 97 -0.158872 11 C px 85 -0.157673 10 O py + 126 0.156221 18 H s 102 0.154379 12 C px + 113 0.150400 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.729910D-01 + MO Center= 4.0D-01, 8.4D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301987 9 O s 77 0.265707 9 O pz + 113 -0.230264 13 O pz 74 0.157176 9 O s + 104 -0.151457 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709430D-01 + MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254988 8 O s 84 0.251550 10 O px + 87 0.213123 10 O s 67 -0.194461 8 O py + 66 -0.189492 8 O px 57 0.174685 7 C px + 21 0.161897 3 C px 31 -0.157215 4 C py + 3 -0.154309 1 C px 12 -0.154086 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.602857D-01 + MO Center= -1.8D-01, 9.5D-01, 4.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.219005 5 C px 102 0.193951 12 C px + 75 0.165080 9 O px 69 0.157920 8 O s + 86 -0.157698 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.533269D-01 + MO Center= -1.2D+00, 7.4D-02, 2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.274073 11 C pz 68 0.254295 8 O pz + 86 0.254383 10 O pz 90 0.162133 10 O pz + 99 0.155770 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501172D-01 + MO Center= 5.8D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229259 1 C py 12 0.226275 2 C px + 122 0.192294 16 H s 13 0.188294 2 C py + 3 0.172906 1 C px 120 -0.169275 15 H s + 49 -0.168007 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183724D-01 + MO Center= 4.7D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326839 5 C pz 130 0.256431 20 H s + 131 0.208958 20 H s 40 0.201511 5 C py + 132 -0.154923 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089363D-01 + MO Center= 4.5D-01, 3.5D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270638 9 O pz 113 0.196466 13 O pz + 104 -0.193820 12 C pz 22 0.184172 3 C py + 81 0.151526 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039037D-01 + MO Center= -1.1D+00, 4.5D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280360 8 O px 84 0.278880 10 O px + 53 -0.178474 6 C py 87 0.177990 10 O s + 85 0.176539 10 O py 97 0.173498 11 C px + 70 0.169235 8 O px 93 -0.157895 11 C px + 51 -0.154969 6 C s 88 0.151072 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933637D-01 + MO Center= 7.4D-01, 4.3D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.250876 13 O px 39 -0.231847 5 C px + 21 -0.219814 3 C px 30 0.203729 4 C px + 3 0.185814 1 C px 115 0.153287 13 O px + 75 0.151322 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835823D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216560 4 C py 4 0.198377 1 C py + 22 -0.193380 3 C py 13 -0.167767 2 C py + 23 0.164784 3 C pz 124 0.162378 17 H s + 14 0.160955 2 C pz 125 0.150383 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690768D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.291225 9 O px 102 0.196133 12 C px + 79 0.184537 9 O px 57 -0.180817 7 C px + 30 -0.170998 4 C px 3 -0.165245 1 C px + 21 0.159716 3 C px 39 -0.152792 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638078D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272649 13 O pz 117 0.187631 13 O pz + 5 -0.185636 1 C pz 32 -0.185542 4 C pz + 112 -0.170437 13 O py 49 -0.159095 6 C py + 77 0.150414 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250940D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.419641 10 O pz 68 -0.367184 8 O pz + 90 0.329815 10 O pz 72 -0.259113 8 O pz + 111 0.206778 13 O px 115 0.151143 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.142299D-01 + MO Center= 3.1D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.426049 13 O px 75 -0.341668 9 O px + 115 0.315265 13 O px 79 -0.241419 9 O px + 86 -0.209441 10 O pz 90 -0.153951 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885060D-01 + MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432349 8 O py 71 0.285081 8 O py + 66 -0.276222 8 O px 76 -0.276415 9 O py + 51 0.251169 6 C s 85 0.202157 10 O py + 98 0.198322 11 C py 89 0.194276 10 O py + 80 -0.178333 9 O py 87 -0.172330 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847308D-01 + MO Center= -2.0D-01, 9.4D-01, 7.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478287 9 O py 80 0.310996 9 O py + 67 0.242550 8 O py 42 -0.200638 5 C s + 114 0.179735 13 O s 71 0.164403 8 O py + 66 -0.153521 8 O px 107 0.151155 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731558D-01 + MO Center= 3.8D-01, -1.4D+00, -6.0D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316531 6 C pz 32 -0.287702 4 C pz + 14 -0.234176 2 C pz 54 0.229626 6 C pz + 5 0.227223 1 C pz 68 -0.219626 8 O pz + 36 -0.204412 4 C pz 18 -0.163306 2 C pz + 72 -0.160524 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604644D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292866 3 C pz 59 -0.288119 7 C pz + 113 0.244849 13 O pz 14 -0.222299 2 C pz + 27 0.212138 3 C pz 117 0.199479 13 O pz + 5 0.195770 1 C pz 63 -0.174036 7 C pz + 18 -0.169400 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.424371D-02 + MO Center= -4.0D-01, -1.0D+00, -2.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326262 11 C pz 36 0.317719 4 C pz + 54 0.276319 6 C pz 32 0.274214 4 C pz + 68 -0.271066 8 O pz 72 -0.260499 8 O pz + 9 -0.251294 1 C pz 99 0.245699 11 C pz + 59 -0.232350 7 C pz 63 -0.230664 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.005854D-02 + MO Center= 7.8D-01, -5.9D-01, 8.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379008 2 C pz 9 0.368230 1 C pz + 27 -0.331127 3 C pz 63 -0.297086 7 C pz + 102 0.294927 12 C px 14 0.286052 2 C pz + 5 0.279473 1 C pz 59 -0.279945 7 C pz + 106 0.260647 12 C px 23 -0.248638 3 C pz + + Vector 50 Occ=0.000000D+00 E=-5.056259D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.473448 12 C px 106 0.398448 12 C px + 79 -0.335344 9 O px 75 -0.331293 9 O px + 129 0.324765 19 H s 133 -0.272798 21 H s + 27 0.238663 3 C pz 63 0.237838 7 C pz + 15 0.214672 2 C s 9 -0.211503 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922741D-02 + MO Center= -2.7D-01, -1.2D+00, -6.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447343 4 C pz 95 -0.435625 11 C pz + 99 -0.420602 11 C pz 27 -0.326396 3 C pz + 54 0.326387 6 C pz 18 -0.310173 2 C pz + 32 0.288292 4 C pz 72 0.270378 8 O pz + 50 0.259202 6 C pz 68 0.249100 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.944103D-02 + MO Center= -2.5D+00, 1.1D+00, -2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.324380 14 H s 87 -0.824027 10 O s + 96 0.507547 11 C s 52 0.441344 6 C px + 88 0.439425 10 O px 42 -0.370358 5 C s + 60 -0.371357 7 C s 129 0.362229 19 H s + 84 0.274118 10 O px 51 -0.272491 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.476923D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964872 18 H s 123 0.822862 16 H s + 33 -0.802771 4 C s 125 0.734796 17 H s + 24 -0.664760 3 C s 42 0.559944 5 C s + 121 0.498505 15 H s 15 -0.475815 2 C s + 114 0.461927 13 O s 6 -0.438650 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109476D-01 + MO Center= 5.9D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.118982 5 C s 133 -1.108971 21 H s + 131 -0.979275 20 H s 129 -0.843247 19 H s + 105 -0.637276 12 C s 114 0.453263 13 O s + 125 -0.409788 17 H s 123 -0.400734 16 H s + 119 0.358794 14 H s 127 -0.327565 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282820D-01 + MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024225 17 H s 133 -0.832593 21 H s + 129 -0.723301 19 H s 45 -0.710621 5 C pz + 24 -0.706003 3 C s 114 -0.584248 13 O s + 131 0.556699 20 H s 42 0.498271 5 C s + 26 0.493163 3 C py 127 0.467854 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408202D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.262681 16 H s 24 1.003871 3 C s + 121 -0.947567 15 H s 15 -0.923018 2 C s + 125 -0.842712 17 H s 33 -0.646477 4 C s + 127 0.624692 18 H s 7 -0.589617 1 C px + 6 0.579974 1 C s 129 -0.493303 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509114D-01 + MO Center= 4.5D-01, -7.5D-01, -1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.746570 12 C s 131 -0.619408 20 H s + 33 0.521903 4 C s 54 0.514978 6 C pz + 127 -0.500598 18 H s 9 -0.476009 1 C pz + 44 0.476691 5 C py 27 0.418201 3 C pz + 121 0.417040 15 H s 6 -0.398977 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.588680D-01 + MO Center= 6.6D-01, 1.4D+00, 2.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319218 20 H s 133 -0.863503 21 H s + 6 -0.741772 1 C s 127 -0.713438 18 H s + 121 0.679120 15 H s 96 0.632862 11 C s + 44 -0.613044 5 C py 45 -0.606590 5 C pz + 15 -0.574446 2 C s 43 0.549082 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673429D-01 + MO Center= 1.7D+00, 1.1D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.402553 18 H s 123 -1.091854 16 H s + 129 1.039700 19 H s 16 0.931728 2 C px + 34 -0.918032 4 C px 33 -0.847552 4 C s + 43 0.825308 5 C px 6 0.804818 1 C s + 133 -0.733734 21 H s 125 -0.690040 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726274D-01 + MO Center= 8.0D-01, 1.7D+00, -4.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.151592 19 H s 133 -0.973789 21 H s + 43 0.903437 5 C px 123 0.906982 16 H s + 16 -0.685525 2 C px 127 -0.678194 18 H s + 131 -0.646575 20 H s 105 0.614019 12 C s + 125 0.597129 17 H s 44 0.582665 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835812D-01 + MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.420059 15 H s 125 -1.141052 17 H s + 15 -1.055625 2 C s 60 0.985472 7 C s + 105 0.987477 12 C s 24 0.913583 3 C s + 26 -0.784547 3 C py 8 0.780248 1 C py + 7 0.694423 1 C px 35 0.675921 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.142040D-01 + MO Center= -9.5D-01, -4.8D-02, -1.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.991781 11 C s 6 1.218216 1 C s + 105 1.095930 12 C s 52 0.879443 6 C px + 121 -0.799778 15 H s 33 -0.780221 4 C s + 51 -0.588484 6 C s 89 0.576109 10 O py + 87 -0.541112 10 O s 25 0.500887 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.280763D-01 + MO Center= 4.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.961332 12 C s 42 -1.288309 5 C s + 96 -1.011024 11 C s 44 0.996745 5 C py + 24 -0.842744 3 C s 45 -0.713497 5 C pz + 107 0.697486 12 C py 60 -0.624884 7 C s + 51 0.589299 6 C s 15 0.541735 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407969D-01 + MO Center= 1.4D-01, -7.2D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.150626 7 C s 33 -1.046872 4 C s + 51 -0.992233 6 C s 16 0.984790 2 C px + 26 0.943144 3 C py 125 0.832709 17 H s + 62 -0.728307 7 C py 17 -0.683010 2 C py + 98 -0.652868 11 C py 69 -0.594745 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688165D-01 + MO Center= 4.1D-01, 1.2D+00, 8.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.567597 12 C py 42 1.441481 5 C s + 44 -1.016886 5 C py 6 -0.724735 1 C s + 53 -0.725651 6 C py 78 -0.711125 9 O s + 8 -0.672879 1 C py 24 -0.650360 3 C s + 45 0.630262 5 C pz 108 0.595857 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806219D-01 + MO Center= 7.5D-03, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.989363 4 C s 6 -1.490602 1 C s + 25 -1.414452 3 C px 96 1.125080 11 C s + 17 1.009051 2 C py 34 -0.987464 4 C px + 69 -0.899582 8 O s 97 -0.870884 11 C px + 51 0.789201 6 C s 7 -0.616311 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123920D-01 + MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.228284 3 C s 108 1.569188 12 C pz + 78 -1.370945 9 O s 7 -1.208392 1 C px + 53 1.167538 6 C py 8 1.143684 1 C py + 26 0.976798 3 C py 34 0.912816 4 C px + 60 -0.867028 7 C s 35 0.788472 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.155477D-01 + MO Center= 8.2D-01, -1.2D+00, -3.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.529509 2 C s 35 -1.596718 4 C py + 24 -1.309663 3 C s 6 1.195218 1 C s + 97 -1.069666 11 C px 61 -0.985490 7 C px + 16 -0.974350 2 C px 52 -0.927619 6 C px + 7 0.918644 1 C px 51 -0.865237 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.374312D-01 + MO Center= 3.7D-01, 2.4D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201150 7 C s 108 1.872254 12 C pz + 51 1.596435 6 C s 8 -1.541034 1 C py + 53 -1.498652 6 C py 78 -1.270568 9 O s + 6 -1.120142 1 C s 24 -0.988037 3 C s + 17 -0.919803 2 C py 116 0.889527 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.593571D-01 + MO Center= -3.5D-01, -6.8D-01, -7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.899279 6 C s 97 -2.017480 11 C px + 33 -1.674827 4 C s 52 -1.486144 6 C px + 17 -1.447075 2 C py 96 -1.414715 11 C s + 61 1.123972 7 C px 53 0.885689 6 C py + 35 -0.686974 4 C py 98 0.629426 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945075D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.263602 1 C s 60 -2.175503 7 C s + 25 1.976634 3 C px 51 1.977447 6 C s + 98 -1.341528 11 C py 35 1.297300 4 C py + 69 -1.290625 8 O s 52 1.273675 6 C px + 61 1.181179 7 C px 15 -1.086883 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.923519D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.442139 1 C s 53 2.338447 6 C py + 15 -2.279007 2 C s 24 -2.013726 3 C s + 33 1.995372 4 C s 8 1.755769 1 C py + 16 1.695435 2 C px 34 -1.676812 4 C px + 62 -1.656744 7 C py 26 -1.493732 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988999D-01 + MO Center= 3.5D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.162404 6 C py 6 2.031664 1 C s + 15 -1.859898 2 C s 8 1.685807 1 C py + 24 -1.688611 3 C s 61 1.654322 7 C px + 34 -1.645252 4 C px 33 1.580098 4 C s + 16 1.494314 2 C px 26 -1.327621 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118218D-01 + MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.512529 6 C px 6 -1.315580 1 C s + 33 -1.295549 4 C s 15 1.198232 2 C s + 60 -1.188294 7 C s 7 -1.171684 1 C px + 24 1.161165 3 C s 35 -1.118151 4 C py + 62 1.072370 7 C py 61 0.901659 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 5 0 2530 2530 + data(b): 2.66e+08 2.62e+06 0.00e+00 1.33e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02923846 y = -0.01520946 z = 0.08901108 + + moments of inertia (a.u.) + ------------------ + 2476.284454184947 84.779777993019 71.656004904024 + 84.779777993019 1589.139763295514 -40.835100045531 + 71.656004904024 -40.835100045531 3660.570380736528 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683006 -0.224226 -0.224226 1.131458 + 1 0 1 0 0.242089 -0.482252 -0.482252 1.206594 + 1 0 0 1 -0.802441 -3.667186 -3.667186 6.531931 + + 2 2 0 0 -51.868494 -399.266882 -399.266882 746.665269 + 2 1 1 0 -6.376508 25.101212 25.101212 -56.578933 + 2 1 0 1 0.546169 20.480648 20.480648 -40.415127 + 2 0 2 0 -44.660077 -659.382090 -659.382090 1274.104104 + 2 0 1 1 -2.774093 -5.612496 -5.612496 8.450900 + 2 0 0 2 -60.410226 -83.567734 -83.567734 106.725241 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.9D-05 hess= 1.5D-05 energy= -648.495677 mode=downhill + new step= 1.29 predicted energy= -648.495679 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32559909 -2.30832819 0.21170983 + 2 C 6.0000 1.99092063 -0.87749585 -0.37454647 + 3 C 6.0000 0.89697986 -2.97116094 0.15684573 + 4 C 6.0000 2.06131583 -2.25209884 -0.14318571 + 5 C 6.0000 0.44591436 3.47842327 -0.27721248 + 6 C 6.0000 -0.42468561 -0.92305593 -0.03145467 + 7 C 6.0000 0.76121520 -0.21766431 -0.31709573 + 8 O 8.0000 -2.79787378 -1.00170816 0.35228787 + 9 O 8.0000 0.38495126 1.84440213 1.54164653 + 10 O 8.0000 -1.89977166 0.97134484 -0.33348852 + 11 C 6.0000 -1.79040998 -0.35721613 0.02756730 + 12 C 6.0000 0.51617522 2.12365182 0.35616176 + 13 O 8.0000 0.78493676 1.15666689 -0.62982198 + 14 H 1.0000 -2.84007634 1.24151138 -0.24777412 + 15 H 1.0000 -1.24095869 -2.84273741 0.43673798 + 16 H 1.0000 2.87631722 -0.29710901 -0.60327129 + 17 H 1.0000 0.94447267 -4.03755749 0.34419960 + 18 H 1.0000 3.01980761 -2.75727620 -0.19242776 + 19 H 1.0000 -0.40372801 3.50837187 -0.96659464 + 20 H 1.0000 0.32515883 4.23675022 0.49653551 + 21 H 1.0000 1.35054581 3.67651493 -0.85973451 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6864282115 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1346636690 1.2556157701 6.6242441084 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1587.1 + Time prior to 1st pass: 1587.1 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955486872 -1.43D+03 2.35D-04 4.77D-04 1605.9 + d= 0,ls=0.0,diis 2 -648.4956766370 -1.28D-04 3.52D-05 6.85D-06 1611.6 + d= 0,ls=0.0,diis 3 -648.4956772942 -6.57D-07 2.06D-05 9.18D-06 1617.4 + d= 0,ls=0.0,diis 4 -648.4956780586 -7.64D-07 7.48D-06 1.51D-06 1623.1 + + + Total DFT energy = -648.495678058561 + One electron energy = -2428.702563609985 + Coulomb energy = 1087.641552461751 + Exchange-Corr. energy = -86.121095121840 + Nuclear repulsion energy = 778.686428211514 + + Numeric. integr. density = 93.999971755066 + + Total iterative time = 36.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019877D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123062D+00 + MO Center= -1.5D+00, 4.9D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.319658 10 O s 83 0.298059 10 O s + 92 0.209523 11 C s 65 0.199886 8 O s + 114 0.196669 13 O s 69 0.184280 8 O s + 110 0.162773 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113880D+00 + MO Center= -7.3D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.320993 13 O s 110 0.285628 13 O s + 74 0.214620 9 O s 78 0.208919 9 O s + 101 0.204160 12 C s 87 -0.175662 10 O s + 83 -0.162904 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040192D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.354221 13 O s 74 0.350089 9 O s + 78 0.346477 9 O s 110 -0.280729 13 O s + 104 0.216732 12 C pz 73 -0.158518 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030193D+00 + MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376572 8 O s 87 -0.353223 10 O s + 65 0.350662 8 O s 83 -0.298308 10 O s + 94 -0.180540 11 C py 64 -0.160644 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821232D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201826 6 C s 2 0.179737 1 C s + 56 0.172554 7 C s 11 0.169177 2 C s + 20 0.166938 3 C s 29 0.167622 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919483D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225834 4 C s 47 -0.220359 6 C s + 20 0.168393 3 C s 33 0.161093 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860692D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195318 1 C s 11 -0.192319 2 C s + 38 0.180183 5 C s 42 0.161862 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513371D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261369 5 C s 42 0.240225 5 C s + 20 -0.185426 3 C s 11 0.155012 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835405D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207526 11 C s 29 0.192716 4 C s + 96 0.171032 11 C s 84 0.167240 10 O px + 85 -0.161756 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.469760D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.257811 13 O py 20 -0.174211 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138161D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218367 7 C px 48 -0.175995 6 C px + 85 -0.175446 10 O py 11 0.152468 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.912509D-01 + MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192133 13 O py 85 0.190469 10 O py + 58 0.182672 7 C py 94 -0.176296 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.318272D-01 + MO Center= 1.4D-01, -1.0D+00, -9.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.196194 3 C py 94 -0.193550 11 C py + 13 0.184609 2 C py 85 0.183593 10 O py + 124 0.161783 17 H s 6 -0.150341 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100183D-01 + MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210030 8 O s 30 0.196004 4 C px + 57 -0.192204 7 C px 111 -0.170976 13 O px + 4 -0.165036 1 C py 12 0.159724 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990665D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285632 12 C py 41 0.217423 5 C pz + 76 0.209703 9 O py 40 -0.198948 5 C py + 105 0.173109 12 C s 78 -0.170087 9 O s + 101 0.168794 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863194D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201942 4 C px 51 0.162090 6 C s + 97 -0.158944 11 C px 85 -0.157635 10 O py + 126 0.155991 18 H s 102 0.154873 12 C px + 113 0.150358 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.729978D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302508 9 O s 77 0.266235 9 O pz + 113 -0.228811 13 O pz 74 0.157545 9 O s + 104 -0.152018 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709265D-01 + MO Center= -9.7D-01, -7.5D-01, 4.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253262 8 O s 84 0.252062 10 O px + 87 0.213835 10 O s 67 -0.194180 8 O py + 66 -0.185837 8 O px 57 0.177927 7 C px + 21 0.161811 3 C px 12 -0.156812 2 C px + 3 -0.153763 1 C px 31 -0.153613 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603032D-01 + MO Center= -1.6D-01, 9.4D-01, 4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.218473 5 C px 102 0.193483 12 C px + 75 0.165432 9 O px 69 0.156859 8 O s + 86 -0.156941 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.532631D-01 + MO Center= -1.2D+00, 7.3D-02, 2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.273068 11 C pz 68 0.255586 8 O pz + 86 0.253628 10 O pz 90 0.161731 10 O pz + 99 0.155725 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501215D-01 + MO Center= 5.8D-01, -8.6D-01, -2.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228911 1 C py 12 0.226802 2 C px + 122 0.192437 16 H s 13 0.187793 2 C py + 3 0.173262 1 C px 120 -0.169422 15 H s + 49 -0.167717 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184400D-01 + MO Center= 4.8D-01, 2.7D+00, 2.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326612 5 C pz 130 0.256021 20 H s + 131 0.208606 20 H s 40 0.201009 5 C py + 132 -0.156740 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089850D-01 + MO Center= 4.5D-01, 3.2D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.269717 9 O pz 113 0.196608 13 O pz + 104 -0.193131 12 C pz 22 0.184481 3 C py + 81 0.151028 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038953D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280767 8 O px 84 0.279021 10 O px + 53 -0.178387 6 C py 87 0.178422 10 O s + 85 0.176172 10 O py 97 0.174022 11 C px + 70 0.169461 8 O px 93 -0.157499 11 C px + 51 -0.154917 6 C s 88 0.151128 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933462D-01 + MO Center= 7.3D-01, 4.4D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.251461 13 O px 39 -0.232453 5 C px + 21 -0.219059 3 C px 30 0.203339 4 C px + 3 0.184855 1 C px 115 0.153637 13 O px + 75 0.152234 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835978D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216387 4 C py 4 0.198593 1 C py + 22 -0.193602 3 C py 13 -0.168013 2 C py + 23 0.164098 3 C pz 124 0.162420 17 H s + 14 0.160546 2 C pz 125 0.150396 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691309D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290534 9 O px 102 0.195661 12 C px + 79 0.184135 9 O px 57 -0.180547 7 C px + 30 -0.171616 4 C px 3 -0.165787 1 C px + 21 0.160039 3 C px 39 -0.152523 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638382D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272441 13 O pz 117 0.187451 13 O pz + 5 -0.185493 1 C pz 32 -0.185291 4 C pz + 112 -0.170565 13 O py 49 -0.159227 6 C py + 77 0.150201 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250494D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417827 10 O pz 68 -0.366365 8 O pz + 90 0.328380 10 O pz 72 -0.258548 8 O pz + 111 0.207590 13 O px 115 0.151667 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144108D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424646 13 O px 75 -0.341441 9 O px + 115 0.314155 13 O px 79 -0.241165 9 O px + 86 -0.209721 10 O pz 90 -0.154206 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885370D-01 + MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432426 8 O py 71 0.285123 8 O py + 66 -0.276038 8 O px 76 -0.276041 9 O py + 51 0.251428 6 C s 85 0.201707 10 O py + 98 0.197917 11 C py 89 0.193833 10 O py + 80 -0.178093 9 O py 87 -0.172288 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.848204D-01 + MO Center= -1.9D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478124 9 O py 80 0.310957 9 O py + 67 0.241495 8 O py 42 -0.200478 5 C s + 114 0.179358 13 O s 71 0.163852 8 O py + 66 -0.151958 8 O px 107 0.151035 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731066D-01 + MO Center= 3.7D-01, -1.4D+00, -2.6D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316283 6 C pz 32 -0.287394 4 C pz + 14 -0.233563 2 C pz 54 0.229112 6 C pz + 5 0.226696 1 C pz 68 -0.219270 8 O pz + 36 -0.204197 4 C pz 18 -0.162825 2 C pz + 72 -0.160150 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604375D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293009 3 C pz 59 -0.288194 7 C pz + 113 0.244881 13 O pz 14 -0.222563 2 C pz + 27 0.212226 3 C pz 117 0.199405 13 O pz + 5 0.195986 1 C pz 63 -0.174069 7 C pz + 18 -0.169567 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.420062D-02 + MO Center= -4.0D-01, -1.0D+00, -2.9D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325344 11 C pz 36 0.317789 4 C pz + 32 0.274137 4 C pz 54 0.275373 6 C pz + 68 -0.270218 8 O pz 72 -0.259577 8 O pz + 9 -0.251198 1 C pz 99 0.245698 11 C pz + 59 -0.232612 7 C pz 63 -0.231455 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014956D-02 + MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378708 2 C pz 9 0.367565 1 C pz + 27 -0.329571 3 C pz 102 0.297325 12 C px + 63 -0.295501 7 C pz 14 0.285741 2 C pz + 5 0.279023 1 C pz 59 -0.278407 7 C pz + 106 0.262633 12 C px 23 -0.247488 3 C pz + + Vector 50 Occ=0.000000D+00 E=-5.025795D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471146 12 C px 106 0.396710 12 C px + 79 -0.333768 9 O px 75 -0.329705 9 O px + 129 0.325427 19 H s 133 -0.269531 21 H s + 27 0.240814 3 C pz 63 0.239672 7 C pz + 9 -0.213403 1 C pz 15 0.214337 2 C s + + Vector 51 Occ=0.000000D+00 E= 3.913686D-02 + MO Center= -2.7D-01, -1.2D+00, -4.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446745 4 C pz 95 -0.433779 11 C pz + 99 -0.418728 11 C pz 27 -0.326139 3 C pz + 54 0.327565 6 C pz 18 -0.309793 2 C pz + 32 0.288072 4 C pz 72 0.269511 8 O pz + 50 0.259248 6 C pz 68 0.248379 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.945285D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323558 14 H s 87 -0.823627 10 O s + 96 0.507803 11 C s 52 0.441337 6 C px + 88 0.438898 10 O px 42 -0.372216 5 C s + 60 -0.370473 7 C s 129 0.364248 19 H s + 84 0.273798 10 O px 51 -0.271829 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.475425D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964056 18 H s 123 0.822173 16 H s + 33 -0.802180 4 C s 125 0.734148 17 H s + 24 -0.664660 3 C s 42 0.561910 5 C s + 121 0.498889 15 H s 15 -0.475099 2 C s + 114 0.462742 13 O s 6 -0.438699 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109867D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117604 5 C s 133 -1.103824 21 H s + 131 -0.980948 20 H s 129 -0.844961 19 H s + 105 -0.636446 12 C s 114 0.453520 13 O s + 125 -0.412388 17 H s 123 -0.400145 16 H s + 119 0.360098 14 H s 127 -0.329808 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283222D-01 + MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025183 17 H s 133 -0.839683 21 H s + 129 -0.719469 19 H s 45 -0.711064 5 C pz + 24 -0.706780 3 C s 114 -0.583600 13 O s + 131 0.555458 20 H s 42 0.502048 5 C s + 26 0.493126 3 C py 127 0.467271 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408116D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.261164 16 H s 24 1.000842 3 C s + 121 -0.944906 15 H s 15 -0.923594 2 C s + 125 -0.839003 17 H s 33 -0.644123 4 C s + 127 0.622839 18 H s 7 -0.588950 1 C px + 6 0.576188 1 C s 129 -0.488510 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508661D-01 + MO Center= 4.5D-01, -8.0D-01, -1.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.740673 12 C s 131 -0.597938 20 H s + 33 0.533457 4 C s 54 0.514979 6 C pz + 127 -0.512440 18 H s 9 -0.477213 1 C pz + 44 0.468417 5 C py 121 0.435372 15 H s + 6 -0.416703 1 C s 27 0.418454 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587051D-01 + MO Center= 6.5D-01, 1.5D+00, 2.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.324549 20 H s 133 -0.881459 21 H s + 6 -0.726022 1 C s 127 -0.694260 18 H s + 121 0.668341 15 H s 96 0.628920 11 C s + 44 -0.618661 5 C py 45 -0.609125 5 C pz + 15 -0.570935 2 C s 43 0.561501 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673669D-01 + MO Center= 1.7D+00, -6.4D-03, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.408974 18 H s 123 -1.101072 16 H s + 129 1.039137 19 H s 16 0.933489 2 C px + 34 -0.921062 4 C px 33 -0.851811 4 C s + 43 0.820524 5 C px 6 0.814454 1 C s + 133 -0.725727 21 H s 125 -0.682728 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725838D-01 + MO Center= 7.9D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.148735 19 H s 133 -0.965795 21 H s + 123 0.904698 16 H s 43 0.899741 5 C px + 16 -0.684794 2 C px 127 -0.674743 18 H s + 131 -0.659799 20 H s 105 0.624025 12 C s + 44 0.589091 5 C py 125 0.591719 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.835495D-01 + MO Center= 1.9D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419686 15 H s 125 -1.148198 17 H s + 15 -1.054770 2 C s 60 0.983860 7 C s + 105 0.985766 12 C s 24 0.915982 3 C s + 26 -0.789712 3 C py 8 0.781314 1 C py + 7 0.696070 1 C px 35 0.677405 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.140772D-01 + MO Center= -9.4D-01, -4.3D-02, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.986810 11 C s 6 1.218179 1 C s + 105 1.099437 12 C s 52 0.880024 6 C px + 121 -0.803262 15 H s 33 -0.778219 4 C s + 51 -0.587118 6 C s 89 0.573198 10 O py + 87 -0.539538 10 O s 25 0.500094 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279811D-01 + MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.954892 12 C s 42 -1.283470 5 C s + 96 -1.019367 11 C s 44 0.991376 5 C py + 24 -0.842490 3 C s 45 -0.711675 5 C pz + 107 0.694016 12 C py 60 -0.638197 7 C s + 51 0.598884 6 C s 15 0.541497 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408453D-01 + MO Center= 1.4D-01, -7.1D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148125 7 C s 33 -1.046524 4 C s + 16 0.984163 2 C px 51 -0.988683 6 C s + 26 0.941242 3 C py 125 0.831301 17 H s + 62 -0.728339 7 C py 17 -0.683586 2 C py + 98 -0.649150 11 C py 42 -0.593008 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.687827D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.568840 12 C py 42 1.442382 5 C s + 44 -1.017796 5 C py 6 -0.721028 1 C s + 53 -0.723577 6 C py 78 -0.712247 9 O s + 8 -0.672033 1 C py 24 -0.644131 3 C s + 45 0.631570 5 C pz 108 0.597732 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.805949D-01 + MO Center= 4.9D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.988703 4 C s 6 -1.493483 1 C s + 25 -1.416646 3 C px 96 1.125258 11 C s + 17 1.008135 2 C py 34 -0.988438 4 C px + 69 -0.902884 8 O s 97 -0.873069 11 C px + 51 0.787571 6 C s 7 -0.616187 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123386D-01 + MO Center= 4.8D-01, -1.7D-01, 3.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.189906 3 C s 108 1.591001 12 C pz + 78 -1.389002 9 O s 53 1.186234 6 C py + 7 -1.178353 1 C px 8 1.164207 1 C py + 26 0.959568 3 C py 34 0.911037 4 C px + 60 -0.872449 7 C s 35 0.741648 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154871D-01 + MO Center= 8.5D-01, -1.3D+00, -4.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.542922 2 C s 35 -1.619452 4 C py + 24 -1.376835 3 C s 6 1.192292 1 C s + 97 -1.047526 11 C px 61 -0.985585 7 C px + 16 -0.966012 2 C px 7 0.956426 1 C px + 52 -0.924174 6 C px 51 -0.849029 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.373983D-01 + MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198055 7 C s 108 1.864570 12 C pz + 51 1.608414 6 C s 8 -1.545624 1 C py + 53 -1.496476 6 C py 78 -1.265228 9 O s + 6 -1.119393 1 C s 24 -0.988826 3 C s + 17 -0.923810 2 C py 116 0.887950 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.592421D-01 + MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.893944 6 C s 97 -2.018562 11 C px + 33 -1.674623 4 C s 52 -1.486312 6 C px + 17 -1.447515 2 C py 96 -1.412151 11 C s + 61 1.120729 7 C px 53 0.887785 6 C py + 35 -0.690717 4 C py 98 0.628620 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945696D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.261614 1 C s 60 -2.175989 7 C s + 25 1.976924 3 C px 51 1.982505 6 C s + 98 -1.335849 11 C py 35 1.298785 4 C py + 69 -1.290462 8 O s 52 1.274663 6 C px + 61 1.182637 7 C px 15 -1.089184 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.925180D-01 + MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.433890 1 C s 53 2.329324 6 C py + 15 -2.270627 2 C s 24 -2.007026 3 C s + 33 1.989961 4 C s 8 1.750124 1 C py + 16 1.690480 2 C px 34 -1.670659 4 C px + 62 -1.654940 7 C py 26 -1.489241 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988338D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.169218 6 C py 6 2.034103 1 C s + 15 -1.860293 2 C s 8 1.692109 1 C py + 24 -1.689119 3 C s 61 1.662448 7 C px + 34 -1.648976 4 C px 33 1.580375 4 C s + 16 1.497460 2 C px 26 -1.328109 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116161D-01 + MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.502435 6 C px 6 -1.320636 1 C s + 33 -1.298357 4 C s 15 1.203786 2 C s + 60 -1.186434 7 C s 7 -1.163148 1 C px + 24 1.164645 3 C s 35 -1.104652 4 C py + 62 1.074888 7 C py 61 0.883539 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 3 0 1518 1518 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.96e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02919109 y = -0.01462465 z = 0.09011806 + + moments of inertia (a.u.) + ------------------ + 2476.219374072204 87.262608539098 73.589511211466 + 87.262608539098 1588.576562193571 -40.209745766127 + 73.589511211466 -40.209745766127 3658.686850498405 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683579 -0.225542 -0.225542 1.134664 + 1 0 1 0 0.241075 -0.507270 -0.507270 1.255616 + 1 0 0 1 -0.806416 -3.715330 -3.715330 6.624244 + + 2 2 0 0 -51.856693 -398.961156 -398.961156 746.065620 + 2 1 1 0 -6.347928 25.755617 25.755617 -57.859163 + 2 1 0 1 0.615728 20.985128 20.985128 -41.354528 + 2 0 2 0 -44.633710 -659.199233 -659.199233 1273.764755 + 2 0 1 1 -2.738403 -5.454178 -5.454178 8.169952 + 2 0 0 2 -60.432008 -83.742990 -83.742990 107.053973 + + + Parallel integral file used 507 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.615293 -4.362108 0.400074 0.000656 0.000041 0.000165 + 2 C 3.762294 -1.658227 -0.707790 0.000616 -0.000216 -0.000036 + 3 C 1.695046 -5.614680 0.296395 -0.000465 -0.000369 -0.000024 + 4 C 3.895322 -4.255850 -0.270582 0.000022 0.000215 -0.000045 + 5 C 0.842656 6.573267 -0.523856 -0.000004 -0.000044 -0.000409 + 6 C -0.802539 -1.744323 -0.059441 0.000449 0.000031 0.000001 + 7 C 1.438488 -0.411326 -0.599224 -0.000690 -0.000056 0.000318 + 8 O -5.287215 -1.892954 0.665728 0.000060 0.000106 0.000036 + 9 O 0.727452 3.485415 2.913290 0.000087 -0.000071 0.000177 + 10 O -3.590048 1.835576 -0.630202 0.000161 0.000445 -0.000197 + 11 C -3.383384 -0.675041 0.052095 -0.000471 -0.000444 0.000039 + 12 C 0.975430 4.013120 0.673048 -0.000172 0.000087 0.000430 + 13 O 1.483315 2.185783 -1.190191 0.000050 0.000090 -0.000475 + 14 H -5.366966 2.346116 -0.468225 -0.000156 -0.000019 0.000052 + 15 H -2.345072 -5.371995 0.825315 -0.000052 -0.000057 -0.000091 + 16 H 5.435451 -0.561455 -1.140017 -0.000012 -0.000085 0.000044 + 17 H 1.784795 -7.629877 0.650443 0.000032 0.000269 -0.000020 + 18 H 5.706609 -5.210496 -0.363636 -0.000165 0.000050 -0.000045 + 19 H -0.762935 6.629861 -1.826599 0.000067 0.000101 -0.000098 + 20 H 0.614461 8.006297 0.938316 -0.000029 -0.000127 0.000163 + 21 H 2.552162 6.947606 -1.624663 0.000016 0.000051 0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.93 | + ---------------------------------------- + | WALL | 0.07 | 15.93 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -648.49567806 -2.5D-05 0.00045 0.00012 0.02472 0.10578 1761.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39178 -0.00033 + 2 Stretch 1 6 1.40994 0.00006 + 3 Stretch 1 15 1.08357 0.00005 + 4 Stretch 2 4 1.39571 -0.00021 + 5 Stretch 2 7 1.39673 0.00043 + 6 Stretch 2 16 1.08309 -0.00006 + 7 Stretch 3 4 1.40098 0.00007 + 8 Stretch 3 17 1.08377 -0.00027 + 9 Stretch 4 18 1.08459 -0.00017 + 10 Stretch 5 12 1.49717 0.00012 + 11 Stretch 5 19 1.09455 0.00001 + 12 Stretch 5 20 1.09010 0.00003 + 13 Stretch 5 21 1.09404 0.00002 + 14 Stretch 6 7 1.40909 -0.00026 + 15 Stretch 6 11 1.47948 0.00041 + 16 Stretch 7 13 1.40966 0.00013 + 17 Stretch 8 11 1.23927 -0.00009 + 18 Stretch 9 12 1.22498 0.00018 + 19 Stretch 10 11 1.38108 0.00045 + 20 Stretch 10 14 0.98209 0.00015 + 21 Stretch 12 13 1.40693 0.00020 + 22 Bend 1 3 4 119.60738 0.00001 + 23 Bend 1 3 17 120.01935 0.00002 + 24 Bend 1 6 7 117.88243 -0.00003 + 25 Bend 1 6 11 115.70648 0.00000 + 26 Bend 2 4 3 119.93887 0.00005 + 27 Bend 2 4 18 119.72113 -0.00001 + 28 Bend 2 7 6 120.85153 -0.00007 + 29 Bend 2 7 13 115.88913 0.00000 + 30 Bend 3 1 6 121.52367 0.00017 + 31 Bend 3 1 15 121.02214 -0.00009 + 32 Bend 3 4 18 120.33941 -0.00004 + 33 Bend 4 2 7 120.18896 -0.00013 + 34 Bend 4 2 16 121.43498 0.00003 + 35 Bend 4 3 17 120.37321 -0.00002 + 36 Bend 5 12 9 127.63750 0.00008 + 37 Bend 5 12 13 109.53741 -0.00010 + 38 Bend 6 1 15 117.45266 -0.00008 + 39 Bend 6 7 13 123.17433 0.00006 + 40 Bend 6 11 8 124.19381 0.00004 + 41 Bend 6 11 10 115.50442 -0.00002 + 42 Bend 7 2 16 118.37594 0.00010 + 43 Bend 7 6 11 126.40763 0.00002 + 44 Bend 7 13 12 120.75648 -0.00016 + 45 Bend 8 11 10 120.29192 -0.00002 + 46 Bend 9 12 13 122.81949 0.00002 + 47 Bend 11 10 14 108.51961 -0.00007 + 48 Bend 12 5 19 109.12547 0.00014 + 49 Bend 12 5 20 109.53639 -0.00019 + 50 Bend 12 5 21 110.50509 0.00004 + 51 Bend 19 5 20 110.00047 0.00003 + 52 Bend 19 5 21 107.55068 -0.00005 + 53 Bend 20 5 21 110.09439 0.00004 + 54 Torsion 1 3 4 2 0.49428 -0.00000 + 55 Torsion 1 3 4 18 -179.78706 0.00001 + 56 Torsion 1 6 7 2 0.86229 0.00001 + 57 Torsion 1 6 7 13 177.37008 -0.00001 + 58 Torsion 1 6 11 8 4.68437 0.00004 + 59 Torsion 1 6 11 10 -174.17319 0.00002 + 60 Torsion 2 4 3 17 -179.59356 0.00001 + 61 Torsion 2 7 6 11 -178.42869 0.00003 + 62 Torsion 2 7 13 12 -112.70507 -0.00003 + 63 Torsion 3 1 6 7 -0.81976 -0.00003 + 64 Torsion 3 1 6 11 178.54693 -0.00005 + 65 Torsion 3 4 2 7 -0.44932 -0.00002 + 66 Torsion 3 4 2 16 179.67750 -0.00000 + 67 Torsion 4 2 7 6 -0.24355 0.00002 + 68 Torsion 4 2 7 13 -176.99473 0.00003 + 69 Torsion 4 3 1 6 0.15197 0.00003 + 70 Torsion 4 3 1 15 179.68891 -0.00003 + 71 Torsion 5 12 13 7 -173.24757 -0.00005 + 72 Torsion 6 1 3 17 -179.76050 0.00002 + 73 Torsion 6 7 2 16 179.63347 -0.00000 + 74 Torsion 6 7 13 12 70.62725 -0.00001 + 75 Torsion 6 11 10 14 -179.35453 0.00002 + 76 Torsion 7 2 4 18 179.83027 -0.00003 + 77 Torsion 7 6 1 15 179.62743 0.00002 + 78 Torsion 7 6 11 8 -176.01119 0.00003 + 79 Torsion 7 6 11 10 5.13126 0.00001 + 80 Torsion 7 13 12 9 7.55337 -0.00002 + 81 Torsion 8 11 10 14 1.73984 -0.00000 + 82 Torsion 9 12 5 19 -116.38846 -0.00003 + 83 Torsion 9 12 5 20 4.08722 -0.00002 + 84 Torsion 9 12 5 21 125.54825 -0.00007 + 85 Torsion 11 6 1 15 -1.00588 0.00001 + 86 Torsion 11 6 7 13 -1.92090 0.00001 + 87 Torsion 13 7 2 16 2.88229 0.00002 + 88 Torsion 13 12 5 19 64.46153 0.00000 + 89 Torsion 13 12 5 20 -175.06279 0.00001 + 90 Torsion 13 12 5 21 -53.60176 -0.00004 + 91 Torsion 15 1 3 17 -0.22357 -0.00004 + 92 Torsion 16 2 4 18 -0.04292 -0.00001 + 93 Torsion 17 3 4 18 0.12510 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1654.6 + Time prior to 1st pass: 1654.6 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956786616 -1.43D+03 4.57D-05 1.24D-05 1673.3 + d= 0,ls=0.0,diis 2 -648.4956812935 -2.63D-06 2.25D-05 3.61D-06 1679.1 + d= 0,ls=0.0,diis 3 -648.4956808537 4.40D-07 1.58D-05 7.92D-06 1684.8 + d= 0,ls=0.0,diis 4 -648.4956816597 -8.06D-07 2.74D-06 2.06D-07 1690.6 + + + Total DFT energy = -648.495681659740 + One electron energy = -2428.790952342754 + Coulomb energy = 1087.685992964588 + Exchange-Corr. energy = -86.121412118531 + Nuclear repulsion energy = 778.730689836956 + + Numeric. integr. density = 93.999971803349 + + Total iterative time = 36.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019874D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123191D+00 + MO Center= -1.5D+00, 4.9D-01, -2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320118 10 O s 83 0.298459 10 O s + 92 0.209356 11 C s 65 0.199267 8 O s + 114 0.196945 13 O s 69 0.183645 8 O s + 110 0.163034 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113987D+00 + MO Center= -7.3D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.321373 13 O s 110 0.285944 13 O s + 74 0.214162 9 O s 78 0.208476 9 O s + 101 0.204016 12 C s 87 -0.176119 10 O s + 83 -0.163314 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040227D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353789 13 O s 74 0.350407 9 O s + 78 0.346771 9 O s 110 -0.280327 13 O s + 104 0.216774 12 C pz 73 -0.158665 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030171D+00 + MO Center= -2.3D+00, -2.0D-01, 6.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377043 8 O s 65 0.351142 8 O s + 87 -0.352552 10 O s 83 -0.297692 10 O s + 94 -0.180479 11 C py 64 -0.160863 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821150D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201832 6 C s 2 0.179581 1 C s + 56 0.172738 7 C s 11 0.169306 2 C s + 20 0.166763 3 C s 29 0.167563 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919732D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225707 4 C s 47 -0.219932 6 C s + 20 0.168541 3 C s 33 0.160966 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861441D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195294 1 C s 11 -0.192322 2 C s + 38 0.179901 5 C s 42 0.161573 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513553D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261339 5 C s 42 0.240154 5 C s + 20 -0.185458 3 C s 11 0.155003 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836671D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207501 11 C s 29 0.192704 4 C s + 96 0.170959 11 C s 84 0.167399 10 O px + 85 -0.162090 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470772D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258215 13 O py 20 -0.174253 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138646D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218664 7 C px 48 -0.175716 6 C px + 85 -0.175736 10 O py 11 0.152584 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913615D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192006 13 O py 85 0.190379 10 O py + 58 0.182896 7 C py 94 -0.176392 11 C py + 48 -0.150357 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318646D-01 + MO Center= 1.4D-01, -1.0D+00, -1.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195710 3 C py 94 -0.193688 11 C py + 13 0.184778 2 C py 85 0.183536 10 O py + 124 0.161584 17 H s 6 -0.150527 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100275D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210005 8 O s 30 0.195587 4 C px + 57 -0.191699 7 C px 111 -0.171215 13 O px + 4 -0.165136 1 C py 12 0.159466 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990758D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285968 12 C py 41 0.216995 5 C pz + 76 0.209596 9 O py 40 -0.199431 5 C py + 105 0.173199 12 C s 78 -0.169515 9 O s + 101 0.168738 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863509D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202224 4 C px 51 0.162229 6 C s + 97 -0.158792 11 C px 85 -0.157308 10 O py + 126 0.156063 18 H s 102 0.154826 12 C px + 113 0.150629 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730174D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302511 9 O s 77 0.266081 9 O pz + 113 -0.228437 13 O pz 74 0.157624 9 O s + 104 -0.152084 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709351D-01 + MO Center= -9.6D-01, -7.5D-01, 4.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252771 8 O s 84 0.251994 10 O px + 87 0.213865 10 O s 67 -0.193917 8 O py + 66 -0.185245 8 O px 57 0.178153 7 C px + 21 0.161963 3 C px 12 -0.157278 2 C px + 3 -0.153945 1 C px 31 -0.153597 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603478D-01 + MO Center= -1.7D-01, 9.3D-01, 4.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.217854 5 C px 102 0.192919 12 C px + 75 0.165105 9 O px 69 0.156937 8 O s + 86 -0.157555 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.533061D-01 + MO Center= -1.2D+00, 8.4D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.273120 11 C pz 68 0.255613 8 O pz + 86 0.253904 10 O pz 90 0.161926 10 O pz + 99 0.155721 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501232D-01 + MO Center= 5.9D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229482 1 C py 12 0.227283 2 C px + 122 0.192707 16 H s 13 0.188052 2 C py + 3 0.173911 1 C px 120 -0.169889 15 H s + 49 -0.167915 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184466D-01 + MO Center= 4.8D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326545 5 C pz 130 0.256046 20 H s + 131 0.208688 20 H s 40 0.201448 5 C py + 132 -0.157056 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089503D-01 + MO Center= 4.5D-01, 4.2D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270241 9 O pz 113 0.197012 13 O pz + 104 -0.193211 12 C pz 22 0.183849 3 C py + 81 0.151333 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039031D-01 + MO Center= -1.1D+00, 4.3D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281255 8 O px 84 0.279062 10 O px + 53 -0.178389 6 C py 87 0.178261 10 O s + 85 0.176418 10 O py 97 0.174478 11 C px + 70 0.169753 8 O px 93 -0.157381 11 C px + 51 -0.155540 6 C s 88 0.151110 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933808D-01 + MO Center= 7.3D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.251738 13 O px 39 -0.232413 5 C px + 21 -0.219020 3 C px 30 0.203196 4 C px + 3 0.184652 1 C px 115 0.153850 13 O px + 75 0.152079 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835834D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216670 4 C py 4 0.198972 1 C py + 22 -0.194667 3 C py 13 -0.168544 2 C py + 23 0.163655 3 C pz 124 0.163056 17 H s + 14 0.160223 2 C pz 125 0.151001 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691344D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290330 9 O px 102 0.195613 12 C px + 79 0.183984 9 O px 57 -0.180668 7 C px + 30 -0.171446 4 C px 3 -0.165661 1 C px + 21 0.160020 3 C px 39 -0.152473 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638170D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272625 13 O pz 117 0.187574 13 O pz + 5 -0.185555 1 C pz 32 -0.185399 4 C pz + 112 -0.170285 13 O py 49 -0.158908 6 C py + 77 0.150460 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250618D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417134 10 O pz 68 -0.366400 8 O pz + 90 0.327905 10 O pz 72 -0.258534 8 O pz + 111 0.208058 13 O px 115 0.152035 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144458D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424047 13 O px 75 -0.341613 9 O px + 115 0.313776 13 O px 79 -0.241224 9 O px + 86 -0.210067 10 O pz 90 -0.154501 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884963D-01 + MO Center= -1.8D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432784 8 O py 71 0.285339 8 O py + 66 -0.276060 8 O px 76 -0.275758 9 O py + 51 0.251673 6 C s 85 0.201510 10 O py + 98 0.198176 11 C py 89 0.193694 10 O py + 80 -0.177902 9 O py 87 -0.172553 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847909D-01 + MO Center= -1.9D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478292 9 O py 80 0.311053 9 O py + 67 0.241253 8 O py 42 -0.200547 5 C s + 114 0.179584 13 O s 71 0.163688 8 O py + 66 -0.151633 8 O px 107 0.151335 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730813D-01 + MO Center= 3.7D-01, -1.4D+00, -2.1D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316211 6 C pz 32 -0.287230 4 C pz + 14 -0.233539 2 C pz 54 0.229090 6 C pz + 5 0.226882 1 C pz 68 -0.219577 8 O pz + 36 -0.204094 4 C pz 18 -0.162836 2 C pz + 72 -0.160360 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604031D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293014 3 C pz 59 -0.288094 7 C pz + 113 0.245230 13 O pz 14 -0.222410 2 C pz + 27 0.212256 3 C pz 117 0.199726 13 O pz + 5 0.195697 1 C pz 63 -0.174018 7 C pz + 18 -0.169439 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.423474D-02 + MO Center= -4.0D-01, -1.0D+00, -1.0D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325220 11 C pz 36 0.317889 4 C pz + 32 0.274249 4 C pz 54 0.275339 6 C pz + 68 -0.270095 8 O pz 72 -0.259441 8 O pz + 9 -0.251575 1 C pz 99 0.245557 11 C pz + 59 -0.232382 7 C pz 63 -0.231233 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.013055D-02 + MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378766 2 C pz 9 0.367550 1 C pz + 27 -0.329899 3 C pz 63 -0.295912 7 C pz + 102 0.297128 12 C px 14 0.285729 2 C pz + 5 0.279057 1 C pz 59 -0.278653 7 C pz + 106 0.262446 12 C px 23 -0.247786 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.957683D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471249 12 C px 106 0.396950 12 C px + 79 -0.333859 9 O px 75 -0.329727 9 O px + 129 0.325811 19 H s 133 -0.269129 21 H s + 27 0.240847 3 C pz 63 0.239632 7 C pz + 15 0.214786 2 C s 9 -0.213150 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915897D-02 + MO Center= -2.7D-01, -1.2D+00, -4.6D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446713 4 C pz 95 -0.433734 11 C pz + 99 -0.418720 11 C pz 54 0.327730 6 C pz + 27 -0.326083 3 C pz 18 -0.309991 2 C pz + 32 0.288065 4 C pz 72 0.269431 8 O pz + 50 0.259195 6 C pz 68 0.248323 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.945738D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323718 14 H s 87 -0.823673 10 O s + 96 0.507338 11 C s 52 0.441258 6 C px + 88 0.438712 10 O px 42 -0.373422 5 C s + 60 -0.370216 7 C s 129 0.365430 19 H s + 84 0.273591 10 O px 51 -0.271807 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.474349D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964994 18 H s 123 0.822350 16 H s + 33 -0.802931 4 C s 125 0.734626 17 H s + 24 -0.664460 3 C s 42 0.561602 5 C s + 121 0.498462 15 H s 15 -0.474954 2 C s + 114 0.462381 13 O s 6 -0.438370 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.110157D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117776 5 C s 133 -1.102678 21 H s + 131 -0.982497 20 H s 129 -0.844406 19 H s + 105 -0.636366 12 C s 114 0.454354 13 O s + 125 -0.412494 17 H s 123 -0.399158 16 H s + 119 0.360699 14 H s 127 -0.329587 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282986D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024406 17 H s 133 -0.841348 21 H s + 129 -0.719310 19 H s 45 -0.711798 5 C pz + 24 -0.706709 3 C s 114 -0.583197 13 O s + 131 0.555125 20 H s 42 0.501915 5 C s + 26 0.492675 3 C py 127 0.465569 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408103D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259479 16 H s 24 1.000575 3 C s + 121 -0.943501 15 H s 15 -0.923587 2 C s + 125 -0.839683 17 H s 33 -0.643927 4 C s + 127 0.623149 18 H s 7 -0.588143 1 C px + 6 0.576462 1 C s 129 -0.488346 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508992D-01 + MO Center= 4.5D-01, -8.1D-01, -1.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737113 12 C s 131 -0.596306 20 H s + 33 0.534992 4 C s 54 0.515278 6 C pz + 127 -0.515787 18 H s 9 -0.476810 1 C pz + 44 0.466314 5 C py 121 0.436833 15 H s + 6 -0.419714 1 C s 27 0.417827 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587275D-01 + MO Center= 6.5D-01, 1.5D+00, 2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.322323 20 H s 133 -0.886053 21 H s + 6 -0.727170 1 C s 127 -0.693977 18 H s + 121 0.668577 15 H s 96 0.628230 11 C s + 44 -0.616819 5 C py 45 -0.608193 5 C pz + 15 -0.571825 2 C s 43 0.565355 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673469D-01 + MO Center= 1.7D+00, -2.6D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.411869 18 H s 123 -1.106540 16 H s + 129 1.034662 19 H s 16 0.937854 2 C px + 34 -0.923468 4 C px 33 -0.851827 4 C s + 6 0.812895 1 C s 43 0.816445 5 C px + 133 -0.720823 21 H s 125 -0.686124 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726107D-01 + MO Center= 7.8D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.152629 19 H s 133 -0.965314 21 H s + 43 0.901561 5 C px 123 0.899287 16 H s + 16 -0.683016 2 C px 127 -0.668923 18 H s + 131 -0.662396 20 H s 105 0.619508 12 C s + 125 0.595096 17 H s 44 0.588652 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835449D-01 + MO Center= 1.7D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419045 15 H s 125 -1.142043 17 H s + 15 -1.057554 2 C s 105 0.988967 12 C s + 60 0.980567 7 C s 24 0.915269 3 C s + 26 -0.784786 3 C py 8 0.779632 1 C py + 7 0.693916 1 C px 35 0.676230 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.142705D-01 + MO Center= -9.3D-01, -3.3D-02, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.985831 11 C s 6 1.216461 1 C s + 105 1.110907 12 C s 52 0.878941 6 C px + 121 -0.799004 15 H s 33 -0.777682 4 C s + 51 -0.586246 6 C s 89 0.572187 10 O py + 87 -0.539299 10 O s 25 0.500354 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281187D-01 + MO Center= 3.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.952907 12 C s 42 -1.287136 5 C s + 96 -1.028810 11 C s 44 0.994048 5 C py + 24 -0.842300 3 C s 45 -0.710027 5 C pz + 107 0.697600 12 C py 60 -0.636487 7 C s + 51 0.602658 6 C s 15 0.538934 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409667D-01 + MO Center= 1.4D-01, -7.0D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.149116 7 C s 33 -1.043655 4 C s + 16 0.983915 2 C px 51 -0.988602 6 C s + 26 0.941023 3 C py 125 0.830307 17 H s + 62 -0.729902 7 C py 17 -0.682026 2 C py + 98 -0.649122 11 C py 42 -0.593690 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689318D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.563676 12 C py 42 1.438371 5 C s + 44 -1.014111 5 C py 6 -0.732989 1 C s + 53 -0.731056 6 C py 78 -0.713906 9 O s + 8 -0.677045 1 C py 24 -0.651601 3 C s + 45 0.626555 5 C pz 108 0.599931 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806411D-01 + MO Center= 8.8D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987494 4 C s 6 -1.487688 1 C s + 25 -1.414415 3 C px 96 1.123845 11 C s + 17 1.008558 2 C py 34 -0.984527 4 C px + 69 -0.898922 8 O s 97 -0.870377 11 C px + 51 0.785449 6 C s 7 -0.616795 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123098D-01 + MO Center= 5.0D-01, -2.1D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.214103 3 C s 108 1.576524 12 C pz + 78 -1.377811 9 O s 7 -1.196421 1 C px + 53 1.173878 6 C py 8 1.151185 1 C py + 26 0.970450 3 C py 34 0.912949 4 C px + 60 -0.872275 7 C s 35 0.770832 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154424D-01 + MO Center= 8.3D-01, -1.3D+00, -3.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.533828 2 C s 35 -1.605623 4 C py + 24 -1.334630 3 C s 6 1.188598 1 C s + 97 -1.057467 11 C px 61 -0.983394 7 C px + 16 -0.969994 2 C px 7 0.933544 1 C px + 52 -0.924918 6 C px 51 -0.855032 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375087D-01 + MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.202222 7 C s 108 1.865510 12 C pz + 51 1.609900 6 C s 8 -1.544673 1 C py + 53 -1.494851 6 C py 78 -1.264743 9 O s + 6 -1.119278 1 C s 24 -0.981391 3 C s + 17 -0.924507 2 C py 116 0.890034 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594374D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.899198 6 C s 97 -2.023262 11 C px + 33 -1.673311 4 C s 52 -1.486519 6 C px + 17 -1.445005 2 C py 96 -1.415113 11 C s + 61 1.123197 7 C px 53 0.894498 6 C py + 35 -0.686590 4 C py 98 0.627740 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945949D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.264427 1 C s 60 -2.177466 7 C s + 25 1.974584 3 C px 51 1.971577 6 C s + 98 -1.339497 11 C py 35 1.299593 4 C py + 69 -1.290638 8 O s 52 1.276164 6 C px + 61 1.180430 7 C px 15 -1.087446 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924722D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.448006 1 C s 53 2.342918 6 C py + 15 -2.288568 2 C s 24 -2.021379 3 C s + 33 2.003619 4 C s 8 1.760074 1 C py + 16 1.702108 2 C px 34 -1.682614 4 C px + 62 -1.667101 7 C py 26 -1.499394 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987556D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.149048 6 C py 6 2.012492 1 C s + 15 -1.844929 2 C s 8 1.676232 1 C py + 24 -1.673416 3 C s 61 1.649644 7 C px + 34 -1.634842 4 C px 33 1.564067 4 C s + 16 1.484049 2 C px 26 -1.315188 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116320D-01 + MO Center= 2.3D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.518807 6 C px 6 -1.320493 1 C s + 33 -1.303839 4 C s 15 1.205224 2 C s + 60 -1.192434 7 C s 7 -1.173271 1 C px + 24 1.167759 3 C s 35 -1.117191 4 C py + 62 1.083036 7 C py 61 0.903009 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 3 0 1521 1521 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.97e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02884334 y = -0.01443948 z = 0.09048447 + + moments of inertia (a.u.) + ------------------ + 2476.415729952219 87.546860284526 73.704147401518 + 87.546860284526 1588.039859804339 -40.585062036815 + 73.704147401518 -40.585062036815 3658.515344132512 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683987 -0.239907 -0.239907 1.163800 + 1 0 1 0 0.241072 -0.515122 -0.515122 1.271316 + 1 0 0 1 -0.807896 -3.731521 -3.731521 6.655146 + + 2 2 0 0 -51.863286 -398.843632 -398.843632 745.823978 + 2 1 1 0 -6.352632 25.833332 25.833332 -58.019296 + 2 1 0 1 0.620974 21.013539 21.013539 -41.406104 + 2 0 2 0 -44.631364 -659.269438 -659.269438 1273.907511 + 2 0 1 1 -2.740818 -5.550938 -5.550938 8.361058 + 2 0 0 2 -60.436705 -83.723534 -83.723534 107.010362 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-4.8D-06 hess= 1.2D-06 energy= -648.495682 mode=accept + new step= 1.00 predicted energy= -648.495682 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32610076 -2.30853356 0.21086376 + 2 C 6.0000 1.99088702 -0.87765972 -0.37406787 + 3 C 6.0000 0.89688264 -2.97141627 0.15614159 + 4 C 6.0000 2.06145406 -2.25250277 -0.14318230 + 5 C 6.0000 0.44527387 3.47824632 -0.27736421 + 6 C 6.0000 -0.42453869 -0.92303086 -0.03159903 + 7 C 6.0000 0.76179412 -0.21776446 -0.31664676 + 8 O 8.0000 -2.79730565 -1.00095961 0.35296680 + 9 O 8.0000 0.38436419 1.84538353 1.54200355 + 10 O 8.0000 -1.89878021 0.97137407 -0.33339488 + 11 C 6.0000 -1.78960508 -0.35671608 0.02785972 + 12 C 6.0000 0.51619812 2.12392299 0.35643185 + 13 O 8.0000 0.78586769 1.15645834 -0.62836348 + 14 H 1.0000 -2.83864709 1.24226576 -0.24742188 + 15 H 1.0000 -1.24165663 -2.84259040 0.43574040 + 16 H 1.0000 2.87622799 -0.29685591 -0.60221329 + 17 H 1.0000 0.94406860 -4.03823021 0.34308962 + 18 H 1.0000 3.02020605 -2.75763831 -0.19215429 + 19 H 1.0000 -0.40528901 3.50679974 -0.96561242 + 20 H 1.0000 0.32512467 4.23789968 0.49510770 + 21 H 1.0000 1.34918218 3.67577659 -0.86110036 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7306898370 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1638004579 1.2713155087 6.6551462518 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495681659740 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616241 -4.362496 0.398475 0.000267 -0.000030 0.000179 + 2 C 3.762231 -1.658536 -0.706886 0.000196 -0.000056 -0.000023 + 3 C 1.694862 -5.615163 0.295065 -0.000237 -0.000170 -0.000064 + 4 C 3.895583 -4.256613 -0.270575 0.000045 0.000150 -0.000030 + 5 C 0.841446 6.572932 -0.524142 -0.000014 -0.000026 -0.000218 + 6 C -0.802262 -1.744275 -0.059714 0.000240 0.000142 -0.000017 + 7 C 1.439582 -0.411515 -0.598376 -0.000264 -0.000010 0.000161 + 8 O -5.286141 -1.891539 0.667011 -0.000029 0.000037 0.000052 + 9 O 0.726343 3.487269 2.913964 0.000098 -0.000029 0.000079 + 10 O -3.588174 1.835631 -0.630025 0.000005 0.000213 -0.000113 + 11 C -3.381863 -0.674096 0.052647 -0.000145 -0.000207 -0.000025 + 12 C 0.975473 4.013632 0.673559 -0.000155 0.000084 0.000126 + 13 O 1.485075 2.185389 -1.187435 0.000004 -0.000077 -0.000178 + 14 H -5.364265 2.347542 -0.467560 0.000001 -0.000033 0.000031 + 15 H -2.346391 -5.371717 0.823430 -0.000057 -0.000017 -0.000077 + 16 H 5.435283 -0.560976 -1.138018 -0.000023 -0.000022 0.000037 + 17 H 1.784031 -7.631149 0.648345 0.000032 0.000049 0.000013 + 18 H 5.707362 -5.211181 -0.363119 -0.000024 -0.000010 -0.000046 + 19 H -0.765885 6.626891 -1.824743 0.000068 0.000031 -0.000023 + 20 H 0.614397 8.008469 0.935618 -0.000026 -0.000046 0.000066 + 21 H 2.549585 6.946211 -1.627244 0.000017 0.000028 0.000069 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.98 | + ---------------------------------------- + | WALL | 0.07 | 16.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -648.49568166 -3.6D-06 0.00020 0.00005 0.00135 0.00297 1831.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39216 -0.00011 + 2 Stretch 1 6 1.41000 0.00010 + 3 Stretch 1 15 1.08353 0.00004 + 4 Stretch 2 4 1.39588 -0.00007 + 5 Stretch 2 7 1.39622 0.00013 + 6 Stretch 2 16 1.08315 -0.00004 + 7 Stretch 3 4 1.40095 0.00009 + 8 Stretch 3 17 1.08410 -0.00004 + 9 Stretch 4 18 1.08479 -0.00002 + 10 Stretch 5 12 1.49697 0.00003 + 11 Stretch 5 19 1.09451 -0.00004 + 12 Stretch 5 20 1.09006 0.00002 + 13 Stretch 5 21 1.09399 -0.00002 + 14 Stretch 6 7 1.40927 -0.00015 + 15 Stretch 6 11 1.47907 0.00016 + 16 Stretch 7 13 1.40934 -0.00002 + 17 Stretch 8 11 1.23944 0.00002 + 18 Stretch 9 12 1.22497 0.00007 + 19 Stretch 10 11 1.38067 0.00020 + 20 Stretch 10 14 0.98190 -0.00001 + 21 Stretch 12 13 1.40660 0.00010 + 22 Bend 1 3 4 119.62440 -0.00004 + 23 Bend 1 3 17 120.00148 0.00003 + 24 Bend 1 6 7 117.88936 0.00000 + 25 Bend 1 6 11 115.70601 -0.00000 + 26 Bend 2 4 3 119.91695 0.00001 + 27 Bend 2 4 18 119.72574 0.00000 + 28 Bend 2 7 6 120.85286 0.00001 + 29 Bend 2 7 13 115.89484 -0.00002 + 30 Bend 3 1 6 121.49705 0.00004 + 31 Bend 3 1 15 121.04858 -0.00001 + 32 Bend 3 4 18 120.35668 -0.00001 + 33 Bend 4 2 7 120.21242 -0.00003 + 34 Bend 4 2 16 121.44330 0.00001 + 35 Bend 4 3 17 120.37406 0.00000 + 36 Bend 5 12 9 127.61758 0.00003 + 37 Bend 5 12 13 109.56782 -0.00002 + 38 Bend 6 1 15 117.45309 -0.00003 + 39 Bend 6 7 13 123.16798 0.00001 + 40 Bend 6 11 8 124.18652 0.00003 + 41 Bend 6 11 10 115.51610 -0.00002 + 42 Bend 7 2 16 118.34420 0.00002 + 43 Bend 7 6 11 126.40139 -0.00000 + 44 Bend 7 13 12 120.83297 -0.00004 + 45 Bend 8 11 10 120.28719 -0.00002 + 46 Bend 9 12 13 122.80925 -0.00001 + 47 Bend 11 10 14 108.55162 -0.00004 + 48 Bend 12 5 19 109.06574 0.00006 + 49 Bend 12 5 20 109.61359 -0.00007 + 50 Bend 12 5 21 110.49461 0.00000 + 51 Bend 19 5 20 109.98517 0.00001 + 52 Bend 19 5 21 107.56895 -0.00001 + 53 Bend 20 5 21 110.08215 0.00001 + 54 Torsion 1 3 4 2 0.49318 -0.00000 + 55 Torsion 1 3 4 18 -179.79656 0.00000 + 56 Torsion 1 6 7 2 0.85634 0.00001 + 57 Torsion 1 6 7 13 177.37848 -0.00001 + 58 Torsion 1 6 11 8 4.71513 0.00004 + 59 Torsion 1 6 11 10 -174.12282 0.00002 + 60 Torsion 2 4 3 17 -179.60202 0.00000 + 61 Torsion 2 7 6 11 -178.45746 0.00002 + 62 Torsion 2 7 13 12 -112.75696 -0.00003 + 63 Torsion 3 1 6 7 -0.80115 -0.00003 + 64 Torsion 3 1 6 11 178.58588 -0.00004 + 65 Torsion 3 4 2 7 -0.43605 -0.00002 + 66 Torsion 3 4 2 16 179.67220 -0.00000 + 67 Torsion 4 2 7 6 -0.25308 0.00001 + 68 Torsion 4 2 7 13 -177.01722 0.00003 + 69 Torsion 4 3 1 6 0.13673 0.00002 + 70 Torsion 4 3 1 15 179.71487 -0.00002 + 71 Torsion 5 12 13 7 -173.17627 -0.00004 + 72 Torsion 6 1 3 17 -179.76844 0.00002 + 73 Torsion 6 7 2 16 179.64198 -0.00000 + 74 Torsion 6 7 13 12 70.56179 -0.00001 + 75 Torsion 6 11 10 14 -179.35229 0.00002 + 76 Torsion 7 2 4 18 179.85185 -0.00002 + 77 Torsion 7 6 1 15 179.60613 0.00002 + 78 Torsion 7 6 11 8 -175.95799 0.00002 + 79 Torsion 7 6 11 10 5.20406 0.00001 + 80 Torsion 7 13 12 9 7.60673 -0.00001 + 81 Torsion 8 11 10 14 1.76090 0.00000 + 82 Torsion 9 12 5 19 -116.28294 -0.00003 + 83 Torsion 9 12 5 20 4.18436 -0.00003 + 84 Torsion 9 12 5 21 125.67399 -0.00006 + 85 Torsion 11 6 1 15 -1.00684 0.00001 + 86 Torsion 11 6 7 13 -1.93532 0.00000 + 87 Torsion 13 7 2 16 2.87784 0.00002 + 88 Torsion 13 12 5 19 64.54789 -0.00000 + 89 Torsion 13 12 5 20 -174.98481 0.00000 + 90 Torsion 13 12 5 21 -53.49518 -0.00003 + 91 Torsion 15 1 3 17 -0.19029 -0.00003 + 92 Torsion 16 2 4 18 -0.03990 -0.00001 + 93 Torsion 17 3 4 18 0.10824 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1722.2 + Time prior to 1st pass: 1722.2 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956688502 -1.43D+03 8.33D-05 5.42D-05 1740.9 + d= 0,ls=0.0,diis 2 -648.4956830561 -1.42D-05 2.65D-05 2.71D-06 1746.7 + d= 0,ls=0.0,diis 3 -648.4956820364 1.02D-06 1.93D-05 1.40D-05 1752.5 + d= 0,ls=0.0,diis 4 -648.4956834185 -1.38D-06 2.37D-06 4.68D-08 1758.2 + d= 0,ls=0.0,diis 5 -648.4956834215 -2.98D-09 1.11D-06 2.33D-08 1764.0 + + + Total DFT energy = -648.495683421513 + One electron energy = -2428.919781254591 + Coulomb energy = 1087.750224111290 + Exchange-Corr. energy = -86.122036668181 + Nuclear repulsion energy = 778.795910389969 + + Numeric. integr. density = 93.999972428853 + + Total iterative time = 41.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123293D+00 + MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320610 10 O s 83 0.298888 10 O s + 92 0.209395 11 C s 65 0.198982 8 O s + 114 0.196756 13 O s 69 0.183332 8 O s + 110 0.162878 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114060D+00 + MO Center= -7.0D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.321808 13 O s 110 0.286309 13 O s + 74 0.213984 9 O s 78 0.208314 9 O s + 101 0.204067 12 C s 87 -0.176096 10 O s + 83 -0.163272 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040238D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353561 13 O s 74 0.350597 9 O s + 78 0.346953 9 O s 110 -0.280100 13 O s + 104 0.216796 12 C pz 73 -0.158755 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030174D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377328 8 O s 65 0.351452 8 O s + 87 -0.352125 10 O s 83 -0.297280 10 O s + 94 -0.180322 11 C py 64 -0.161005 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821339D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201818 6 C s 2 0.179504 1 C s + 56 0.172834 7 C s 11 0.169369 2 C s + 29 0.167552 4 C s 20 0.166697 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920053D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225663 4 C s 47 -0.219732 6 C s + 20 0.168645 3 C s 33 0.160885 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862091D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195295 1 C s 11 -0.192318 2 C s + 38 0.179686 5 C s 42 0.161347 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513671D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261368 5 C s 42 0.240155 5 C s + 20 -0.185424 3 C s 11 0.155002 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837732D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207481 11 C s 29 0.192680 4 C s + 96 0.170883 11 C s 84 0.167492 10 O px + 85 -0.162368 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471432D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258426 13 O py 20 -0.174286 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139115D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218894 7 C px 48 -0.175475 6 C px + 85 -0.175996 10 O py 11 0.152721 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914489D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.191931 13 O py 85 0.190253 10 O py + 58 0.183124 7 C py 94 -0.176444 11 C py + 48 -0.150853 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318987D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195513 3 C py 94 -0.193677 11 C py + 13 0.184845 2 C py 85 0.183478 10 O py + 124 0.161502 17 H s 6 -0.150641 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100554D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209860 8 O s 30 0.195452 4 C px + 57 -0.191470 7 C px 111 -0.171452 13 O px + 4 -0.165222 1 C py 12 0.159276 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990862D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286096 12 C py 41 0.216666 5 C pz + 76 0.209497 9 O py 40 -0.199762 5 C py + 105 0.173319 12 C s 78 -0.169187 9 O s + 101 0.168749 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863785D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202446 4 C px 51 0.162502 6 C s + 97 -0.158738 11 C px 85 -0.157046 10 O py + 126 0.156109 18 H s 102 0.154907 12 C px + 113 0.150660 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730379D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302479 9 O s 77 0.265852 9 O pz + 113 -0.227665 13 O pz 74 0.157689 9 O s + 104 -0.152095 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709405D-01 + MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251785 8 O s 84 0.251871 10 O px + 87 0.213868 10 O s 67 -0.193485 8 O py + 66 -0.183795 8 O px 57 0.178988 7 C px + 21 0.162019 3 C px 12 -0.158164 2 C px + 3 -0.153942 1 C px 31 -0.152716 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603776D-01 + MO Center= -1.7D-01, 9.2D-01, 4.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216598 5 C px 102 0.192180 12 C px + 75 0.164894 9 O px 86 -0.158715 10 O pz + 69 0.156560 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533354D-01 + MO Center= -1.2D+00, 9.5D-02, 3.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272333 11 C pz 68 0.255705 8 O pz + 86 0.253369 10 O pz 90 0.161617 10 O pz + 99 0.155413 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501407D-01 + MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229814 1 C py 12 0.227717 2 C px + 122 0.192899 16 H s 13 0.188058 2 C py + 3 0.174387 1 C px 120 -0.170232 15 H s + 49 -0.168096 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184622D-01 + MO Center= 4.8D-01, 2.7D+00, 2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326433 5 C pz 130 0.255871 20 H s + 131 0.208592 20 H s 40 0.201524 5 C py + 132 -0.157976 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089188D-01 + MO Center= 4.6D-01, 4.8D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270354 9 O pz 113 0.197197 13 O pz + 104 -0.193031 12 C pz 22 0.183462 3 C py + 81 0.151413 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038839D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281612 8 O px 84 0.279201 10 O px + 53 -0.178470 6 C py 87 0.178264 10 O s + 85 0.176565 10 O py 97 0.175098 11 C px + 70 0.169966 8 O px 93 -0.156887 11 C px + 51 -0.155690 6 C s 88 0.151172 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933946D-01 + MO Center= 7.3D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252261 13 O px 39 -0.232988 5 C px + 21 -0.218601 3 C px 30 0.202727 4 C px + 3 0.184098 1 C px 115 0.154222 13 O px + 75 0.152003 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835842D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216865 4 C py 4 0.199332 1 C py + 22 -0.195485 3 C py 13 -0.168942 2 C py + 23 0.163336 3 C pz 124 0.163562 17 H s + 14 0.160009 2 C pz 125 0.151483 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691417D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289996 9 O px 102 0.195476 12 C px + 79 0.183759 9 O px 57 -0.180717 7 C px + 30 -0.171338 4 C px 3 -0.165655 1 C px + 21 0.160070 3 C px 39 -0.152521 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638124D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272754 13 O pz 117 0.187649 13 O pz + 5 -0.185557 1 C pz 32 -0.185401 4 C pz + 112 -0.170283 13 O py 49 -0.158599 6 C py + 77 0.150739 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250695D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416162 10 O pz 68 -0.366267 8 O pz + 90 0.327195 10 O pz 72 -0.258412 8 O pz + 111 0.208467 13 O px 115 0.152347 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145150D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423215 13 O px 75 -0.341781 9 O px + 115 0.313208 13 O px 79 -0.241265 9 O px + 86 -0.210281 10 O pz 90 -0.154703 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884592D-01 + MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.433584 8 O py 71 0.285858 8 O py + 66 -0.276408 8 O px 76 -0.274401 9 O py + 51 0.252271 6 C s 85 0.201430 10 O py + 98 0.198527 11 C py 89 0.193665 10 O py + 80 -0.177017 9 O py 87 -0.173003 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847698D-01 + MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478895 9 O py 80 0.311457 9 O py + 67 0.239862 8 O py 42 -0.200703 5 C s + 114 0.179936 13 O s 71 0.162804 8 O py + 107 0.151701 12 C py 66 -0.150369 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.730604D-01 + MO Center= 3.7D-01, -1.4D+00, -8.5D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316064 6 C pz 32 -0.286962 4 C pz + 14 -0.233274 2 C pz 54 0.228905 6 C pz + 5 0.226885 1 C pz 68 -0.219772 8 O pz + 36 -0.203916 4 C pz 18 -0.162646 2 C pz + 72 -0.160461 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603718D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293004 3 C pz 59 -0.288077 7 C pz + 113 0.245546 13 O pz 14 -0.222365 2 C pz + 27 0.212283 3 C pz 117 0.199978 13 O pz + 5 0.195425 1 C pz 63 -0.173995 7 C pz + 18 -0.169426 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.424596D-02 + MO Center= -4.0D-01, -1.0D+00, 3.9D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324848 11 C pz 36 0.317961 4 C pz + 32 0.274295 4 C pz 54 0.275155 6 C pz + 68 -0.269782 8 O pz 72 -0.259112 8 O pz + 9 -0.251843 1 C pz 99 0.245397 11 C pz + 59 -0.232275 7 C pz 63 -0.231271 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014285D-02 + MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378853 2 C pz 9 0.367446 1 C pz + 27 -0.329860 3 C pz 63 -0.296004 7 C pz + 102 0.297267 12 C px 14 0.285765 2 C pz + 5 0.279020 1 C pz 59 -0.278619 7 C pz + 106 0.262503 12 C px 23 -0.247797 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.881760D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.470893 12 C px 106 0.396842 12 C px + 79 -0.333643 9 O px 75 -0.329440 9 O px + 129 0.326685 19 H s 133 -0.267740 21 H s + 27 0.241201 3 C pz 63 0.239916 7 C pz + 15 0.215147 2 C s 9 -0.213143 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916801D-02 + MO Center= -2.7D-01, -1.2D+00, -4.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446512 4 C pz 95 -0.433234 11 C pz + 99 -0.418268 11 C pz 54 0.328209 6 C pz + 27 -0.325991 3 C pz 18 -0.310052 2 C pz + 32 0.287969 4 C pz 72 0.269170 8 O pz + 50 0.259147 6 C pz 68 0.248104 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.938994D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323581 14 H s 87 -0.823395 10 O s + 96 0.506607 11 C s 52 0.441066 6 C px + 88 0.438449 10 O px 42 -0.374824 5 C s + 60 -0.369462 7 C s 129 0.367018 19 H s + 84 0.273427 10 O px 51 -0.271784 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.472057D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965357 18 H s 123 0.822390 16 H s + 33 -0.803374 4 C s 125 0.734816 17 H s + 24 -0.664356 3 C s 42 0.561655 5 C s + 121 0.498419 15 H s 15 -0.474522 2 C s + 114 0.462463 13 O s 6 -0.438207 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.110745D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117115 5 C s 133 -1.100183 21 H s + 131 -0.984247 20 H s 129 -0.844105 19 H s + 105 -0.635822 12 C s 114 0.455104 13 O s + 125 -0.413942 17 H s 123 -0.397851 16 H s + 119 0.361349 14 H s 127 -0.330474 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282980D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024046 17 H s 133 -0.844600 21 H s + 129 -0.718595 19 H s 45 -0.712360 5 C pz + 24 -0.706719 3 C s 114 -0.582777 13 O s + 131 0.553244 20 H s 42 0.503774 5 C s + 26 0.492378 3 C py 127 0.464265 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407969D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258493 16 H s 24 0.999996 3 C s + 121 -0.942622 15 H s 15 -0.923809 2 C s + 125 -0.838780 17 H s 33 -0.643640 4 C s + 127 0.622609 18 H s 7 -0.587901 1 C px + 6 0.575992 1 C s 129 -0.485945 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509379D-01 + MO Center= 4.5D-01, -8.2D-01, -1.8D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.732203 12 C s 131 -0.590881 20 H s + 33 0.538610 4 C s 127 -0.522003 18 H s + 54 0.515465 6 C pz 9 -0.476697 1 C pz + 44 0.462693 5 C py 121 0.441242 15 H s + 6 -0.426194 1 C s 27 0.417277 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587123D-01 + MO Center= 6.6D-01, 1.5D+00, 1.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.320677 20 H s 133 -0.896586 21 H s + 6 -0.723862 1 C s 127 -0.689879 18 H s + 121 0.664702 15 H s 96 0.626538 11 C s + 44 -0.615053 5 C py 45 -0.608410 5 C pz + 15 -0.572203 2 C s 43 0.573177 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673565D-01 + MO Center= 1.7D+00, -3.9D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.414676 18 H s 123 -1.111878 16 H s + 129 1.032147 19 H s 16 0.940285 2 C px + 34 -0.925305 4 C px 33 -0.852627 4 C s + 6 0.815012 1 C s 43 0.813174 5 C px + 133 -0.716093 21 H s 125 -0.684546 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726417D-01 + MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153041 19 H s 133 -0.959210 21 H s + 43 0.899363 5 C px 123 0.894701 16 H s + 16 -0.682919 2 C px 131 -0.670922 20 H s + 127 -0.664857 18 H s 105 0.618574 12 C s + 125 0.598726 17 H s 44 0.591339 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835626D-01 + MO Center= 1.6D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.418948 15 H s 125 -1.140623 17 H s + 15 -1.059729 2 C s 105 0.990710 12 C s + 60 0.977937 7 C s 24 0.915703 3 C s + 26 -0.783499 3 C py 8 0.779211 1 C py + 7 0.692938 1 C px 35 0.676229 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144428D-01 + MO Center= -9.2D-01, -2.0D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.982257 11 C s 6 1.214411 1 C s + 105 1.125702 12 C s 52 0.878271 6 C px + 121 -0.796430 15 H s 33 -0.776071 4 C s + 51 -0.583957 6 C s 89 0.569830 10 O py + 87 -0.538312 10 O s 60 -0.503287 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281893D-01 + MO Center= 2.2D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.947963 12 C s 42 -1.287665 5 C s + 96 -1.044467 11 C s 44 0.993708 5 C py + 24 -0.841322 3 C s 45 -0.706949 5 C pz + 107 0.698371 12 C py 60 -0.641042 7 C s + 51 0.610953 6 C s 15 0.535808 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410913D-01 + MO Center= 1.4D-01, -7.0D-01, -7.0D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148973 7 C s 33 -1.040289 4 C s + 16 0.983861 2 C px 51 -0.986353 6 C s + 26 0.939630 3 C py 125 0.829013 17 H s + 62 -0.731933 7 C py 17 -0.680832 2 C py + 98 -0.647760 11 C py 42 -0.600225 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690591D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.560245 12 C py 42 1.435441 5 C s + 44 -1.011553 5 C py 6 -0.740800 1 C s + 53 -0.735740 6 C py 78 -0.716432 9 O s + 8 -0.680211 1 C py 24 -0.654302 3 C s + 45 0.622609 5 C pz 108 0.602742 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807081D-01 + MO Center= 1.1D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987973 4 C s 6 -1.484350 1 C s + 25 -1.414024 3 C px 96 1.123372 11 C s + 17 1.009782 2 C py 34 -0.982108 4 C px + 69 -0.897502 8 O s 97 -0.869612 11 C px + 51 0.784267 6 C s 7 -0.617739 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122791D-01 + MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.227743 3 C s 108 1.567684 12 C pz + 78 -1.370908 9 O s 7 -1.204438 1 C px + 53 1.169357 6 C py 8 1.146148 1 C py + 26 0.976547 3 C py 34 0.916235 4 C px + 60 -0.872664 7 C s 35 0.784448 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153881D-01 + MO Center= 8.2D-01, -1.2D+00, -3.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.528646 2 C s 35 -1.599199 4 C py + 24 -1.313649 3 C s 6 1.184539 1 C s + 97 -1.060574 11 C px 61 -0.981302 7 C px + 16 -0.971237 2 C px 7 0.922771 1 C px + 52 -0.925437 6 C px 51 -0.856997 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375969D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201903 7 C s 108 1.866100 12 C pz + 51 1.612628 6 C s 8 -1.544622 1 C py + 53 -1.493220 6 C py 78 -1.264247 9 O s + 6 -1.119259 1 C s 24 -0.975499 3 C s + 17 -0.923826 2 C py 116 0.891240 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595759D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905170 6 C s 97 -2.026686 11 C px + 33 -1.672847 4 C s 52 -1.485508 6 C px + 17 -1.443961 2 C py 96 -1.416731 11 C s + 61 1.125974 7 C px 53 0.899800 6 C py + 35 -0.683716 4 C py 69 -0.626804 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.946219D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267496 1 C s 60 -2.178702 7 C s + 25 1.972105 3 C px 51 1.960008 6 C s + 98 -1.342934 11 C py 35 1.299546 4 C py + 69 -1.291209 8 O s 52 1.279163 6 C px + 61 1.178906 7 C px 15 -1.085462 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924751D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.450606 1 C s 53 2.345435 6 C py + 15 -2.293959 2 C s 24 -2.026065 3 C s + 33 2.008980 4 C s 8 1.762746 1 C py + 16 1.705194 2 C px 34 -1.686328 4 C px + 62 -1.672794 7 C py 26 -1.501813 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987008D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.141262 6 C py 6 1.999362 1 C s + 15 -1.835244 2 C s 8 1.671188 1 C py + 24 -1.664059 3 C s 61 1.646818 7 C px + 34 -1.629015 4 C px 33 1.554669 4 C s + 16 1.477380 2 C px 26 -1.306814 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116054D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.530084 6 C px 6 -1.324718 1 C s + 33 -1.310966 4 C s 15 1.210360 2 C s + 60 -1.197047 7 C s 7 -1.179883 1 C px + 24 1.173593 3 C s 35 -1.123269 4 C py + 62 1.091476 7 C py 61 0.912063 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 4 0 2028 2028 + data(b): 2.66e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02814986 y = -0.01404620 z = 0.09094244 + + moments of inertia (a.u.) + ------------------ + 2476.360184251741 88.603231608524 74.166426761126 + 88.603231608524 1587.356448906706 -40.836364601391 + 74.166426761126 -40.836364601391 3657.503086192546 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683312 -0.269164 -0.269164 1.221640 + 1 0 1 0 0.240579 -0.531927 -0.531927 1.304434 + 1 0 0 1 -0.809959 -3.751839 -3.751839 6.693719 + + 2 2 0 0 -51.863710 -398.627333 -398.627333 745.390956 + 2 1 1 0 -6.353396 26.121516 26.121516 -58.596427 + 2 1 0 1 0.642360 21.129916 21.129916 -41.617472 + 2 0 2 0 -44.625105 -659.214985 -659.214985 1273.804864 + 2 0 1 1 -2.735267 -5.615695 -5.615695 8.496124 + 2 0 0 2 -60.445158 -83.762535 -83.762535 107.079912 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-06 hess= 8.8D-07 energy= -648.495683 mode=accept + new step= 1.00 predicted energy= -648.495683 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32643912 -2.30828735 0.20970562 + 2 C 6.0000 1.99154116 -0.87828299 -0.37377911 + 3 C 6.0000 0.89660588 -2.97156198 0.15530580 + 4 C 6.0000 2.06161211 -2.25333647 -0.14322702 + 5 C 6.0000 0.44383125 3.47784505 -0.27701658 + 6 C 6.0000 -0.42390765 -0.92266056 -0.03197191 + 7 C 6.0000 0.76309986 -0.21783089 -0.31639661 + 8 O 8.0000 -2.79570724 -0.99872557 0.35632383 + 9 O 8.0000 0.38220544 1.84555971 1.54249185 + 10 O 8.0000 -1.89741265 0.97145407 -0.33576028 + 11 C 6.0000 -1.78821954 -0.35543186 0.02846602 + 12 C 6.0000 0.51600461 2.12391078 0.35710715 + 13 O 8.0000 0.78808778 1.15660167 -0.62675359 + 14 H 1.0000 -2.83683044 1.24353439 -0.24891462 + 15 H 1.0000 -1.24204501 -2.84199747 0.43482261 + 16 H 1.0000 2.87724226 -0.29759796 -0.60116487 + 17 H 1.0000 0.94303471 -4.03861658 0.34183380 + 18 H 1.0000 3.02026110 -2.75883322 -0.19160275 + 19 H 1.0000 -0.40888617 3.50513105 -0.96278573 + 20 H 1.0000 0.32572253 4.23880087 0.49439743 + 21 H 1.0000 1.34580724 3.67455418 -0.86399681 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7959103900 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2216400793 1.3044339159 6.6937189629 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495683421513 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616880 -4.362031 0.396286 -0.000028 -0.000040 0.000121 + 2 C 3.763467 -1.659714 -0.706340 -0.000093 0.000003 -0.000022 + 3 C 1.694339 -5.615438 0.293485 -0.000031 0.000012 -0.000073 + 4 C 3.895882 -4.258188 -0.270660 0.000041 0.000033 -0.000000 + 5 C 0.838719 6.572174 -0.523485 -0.000019 -0.000022 0.000031 + 6 C -0.801069 -1.743576 -0.060418 0.000024 0.000108 -0.000012 + 7 C 1.442050 -0.411641 -0.597903 0.000031 -0.000008 0.000055 + 8 O -5.283121 -1.887318 0.673354 -0.000014 0.000001 0.000044 + 9 O 0.722264 3.487602 2.914887 0.000091 0.000004 -0.000008 + 10 O -3.585590 1.835782 -0.634495 -0.000023 -0.000051 -0.000062 + 11 C -3.379245 -0.671669 0.053793 0.000067 0.000009 -0.000036 + 12 C 0.975107 4.013609 0.674835 -0.000102 0.000048 -0.000080 + 13 O 1.489270 2.185660 -1.184393 -0.000029 -0.000056 0.000034 + 14 H -5.360832 2.349939 -0.470380 0.000012 0.000008 0.000023 + 15 H -2.347125 -5.370596 0.821696 -0.000010 0.000001 -0.000050 + 16 H 5.437199 -0.562379 -1.136037 0.000001 0.000020 0.000028 + 17 H 1.782077 -7.631879 0.645972 0.000021 -0.000034 0.000016 + 18 H 5.707466 -5.213439 -0.362077 0.000015 -0.000031 -0.000032 + 19 H -0.772683 6.623737 -1.819401 0.000044 -0.000028 -0.000021 + 20 H 0.615526 8.010172 0.934276 -0.000025 0.000009 -0.000017 + 21 H 2.543207 6.943901 -1.632717 0.000026 0.000014 0.000060 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.90 | + ---------------------------------------- + | WALL | 0.07 | 15.90 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -648.49568342 -1.8D-06 0.00005 0.00002 0.00254 0.00678 1906.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39238 0.00001 + 2 Stretch 1 6 1.40992 0.00005 + 3 Stretch 1 15 1.08345 -0.00000 + 4 Stretch 2 4 1.39601 0.00001 + 5 Stretch 2 7 1.39591 -0.00005 + 6 Stretch 2 16 1.08322 0.00001 + 7 Stretch 3 4 1.40079 0.00002 + 8 Stretch 3 17 1.08423 0.00004 + 9 Stretch 4 18 1.08484 0.00003 + 10 Stretch 5 12 1.49682 -0.00005 + 11 Stretch 5 19 1.09460 -0.00002 + 12 Stretch 5 20 1.08999 -0.00000 + 13 Stretch 5 21 1.09398 -0.00001 + 14 Stretch 6 7 1.40949 -0.00005 + 15 Stretch 6 11 1.47877 -0.00005 + 16 Stretch 7 13 1.40926 -0.00003 + 17 Stretch 8 11 1.23950 0.00002 + 18 Stretch 9 12 1.22496 -0.00002 + 19 Stretch 10 11 1.38029 -0.00003 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40631 -0.00001 + 22 Bend 1 3 4 119.64436 -0.00002 + 23 Bend 1 3 17 119.98054 0.00002 + 24 Bend 1 6 7 117.89255 0.00001 + 25 Bend 1 6 11 115.70566 -0.00001 + 26 Bend 2 4 3 119.89981 -0.00001 + 27 Bend 2 4 18 119.73318 0.00001 + 28 Bend 2 7 6 120.85184 0.00002 + 29 Bend 2 7 13 115.89894 -0.00001 + 30 Bend 3 1 6 121.47847 -0.00003 + 31 Bend 3 1 15 121.04893 0.00002 + 32 Bend 3 4 18 120.36631 -0.00000 + 33 Bend 4 2 7 120.22626 0.00003 + 34 Bend 4 2 16 121.44322 -0.00001 + 35 Bend 4 3 17 120.37500 0.00000 + 36 Bend 5 12 9 127.60671 -0.00000 + 37 Bend 5 12 13 109.57980 0.00001 + 38 Bend 6 1 15 117.47174 0.00001 + 39 Bend 6 7 13 123.16651 -0.00001 + 40 Bend 6 11 8 124.16947 0.00000 + 41 Bend 6 11 10 115.52733 -0.00000 + 42 Bend 7 2 16 118.33048 -0.00002 + 43 Bend 7 6 11 126.39899 -0.00000 + 44 Bend 7 13 12 120.88627 0.00003 + 45 Bend 8 11 10 120.29229 -0.00000 + 46 Bend 9 12 13 122.80890 -0.00001 + 47 Bend 11 10 14 108.58612 0.00000 + 48 Bend 12 5 19 108.99753 -0.00001 + 49 Bend 12 5 20 109.68730 0.00002 + 50 Bend 12 5 21 110.49957 -0.00001 + 51 Bend 19 5 20 109.97285 0.00000 + 52 Bend 19 5 21 107.55732 0.00001 + 53 Bend 20 5 21 110.09271 -0.00001 + 54 Torsion 1 3 4 2 0.49229 -0.00000 + 55 Torsion 1 3 4 18 -179.81482 0.00000 + 56 Torsion 1 6 7 2 0.84974 0.00001 + 57 Torsion 1 6 7 13 177.40531 -0.00001 + 58 Torsion 1 6 11 8 4.86181 0.00003 + 59 Torsion 1 6 11 10 -173.93567 0.00003 + 60 Torsion 2 4 3 17 -179.61556 0.00000 + 61 Torsion 2 7 6 11 -178.51222 0.00001 + 62 Torsion 2 7 13 12 -112.88722 -0.00003 + 63 Torsion 3 1 6 7 -0.77470 -0.00002 + 64 Torsion 3 1 6 11 178.65532 -0.00002 + 65 Torsion 3 4 2 7 -0.41576 -0.00001 + 66 Torsion 3 4 2 16 179.65879 -0.00000 + 67 Torsion 4 2 7 6 -0.26940 0.00001 + 68 Torsion 4 2 7 13 -177.06448 0.00002 + 69 Torsion 4 3 1 6 0.11380 0.00002 + 70 Torsion 4 3 1 15 179.76638 -0.00001 + 71 Torsion 5 12 13 7 -173.03921 -0.00001 + 72 Torsion 6 1 3 17 -179.77878 0.00001 + 73 Torsion 6 7 2 16 179.65835 0.00000 + 74 Torsion 6 7 13 12 70.39977 -0.00002 + 75 Torsion 6 11 10 14 -179.35106 0.00001 + 76 Torsion 7 2 4 18 179.88939 -0.00001 + 77 Torsion 7 6 1 15 179.56077 0.00001 + 78 Torsion 7 6 11 8 -175.76405 0.00002 + 79 Torsion 7 6 11 10 5.43846 0.00002 + 80 Torsion 7 13 12 9 7.68548 -0.00000 + 81 Torsion 8 11 10 14 1.80120 0.00001 + 82 Torsion 9 12 5 19 -115.98446 -0.00003 + 83 Torsion 9 12 5 20 4.47063 -0.00002 + 84 Torsion 9 12 5 21 126.02514 -0.00003 + 85 Torsion 11 6 1 15 -1.00920 0.00001 + 86 Torsion 11 6 7 13 -1.95664 0.00000 + 87 Torsion 13 7 2 16 2.86327 0.00001 + 88 Torsion 13 12 5 19 64.78438 -0.00002 + 89 Torsion 13 12 5 20 -174.76053 -0.00001 + 90 Torsion 13 12 5 21 -53.20603 -0.00002 + 91 Torsion 15 1 3 17 -0.12620 -0.00002 + 92 Torsion 16 2 4 18 -0.03606 -0.00001 + 93 Torsion 17 3 4 18 0.07733 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1795.5 + Time prior to 1st pass: 1795.5 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956820930 -1.43D+03 2.95D-05 7.06D-06 1814.2 + d= 0,ls=0.0,diis 2 -648.4956840196 -1.93D-06 8.03D-06 2.29D-07 1820.0 + d= 0,ls=0.0,diis 3 -648.4956839552 6.44D-08 5.36D-06 1.03D-06 1825.8 + + + Total DFT energy = -648.495683955177 + One electron energy = -2428.932917156459 + Coulomb energy = 1087.756242974909 + Exchange-Corr. energy = -86.122085289606 + Nuclear repulsion energy = 778.803075515978 + + Numeric. integr. density = 93.999972536377 + + Total iterative time = 30.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123323D+00 + MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321004 10 O s 83 0.299248 10 O s + 92 0.209570 11 C s 65 0.199066 8 O s + 114 0.196255 13 O s 69 0.183383 8 O s + 110 0.162437 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114071D+00 + MO Center= -6.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322184 13 O s 110 0.286626 13 O s + 74 0.214100 9 O s 78 0.208436 9 O s + 101 0.204235 12 C s 87 -0.175659 10 O s + 83 -0.162850 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040230D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353493 13 O s 74 0.350645 9 O s + 78 0.347002 9 O s 110 -0.280038 13 O s + 104 0.216830 12 C pz 73 -0.158777 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030186D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377406 8 O s 65 0.351537 8 O s + 87 -0.351986 10 O s 83 -0.297148 10 O s + 94 -0.180306 11 C py 64 -0.161045 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821390D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201811 6 C s 2 0.179511 1 C s + 56 0.172828 7 C s 11 0.169373 2 C s + 29 0.167561 4 C s 20 0.166706 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920084D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225774 4 C s 47 -0.219934 6 C s + 20 0.168537 3 C s 33 0.160952 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862161D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195289 1 C s 11 -0.192206 2 C s + 38 0.179779 5 C s 42 0.161415 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513563D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261430 5 C s 42 0.240206 5 C s + 20 -0.185373 3 C s 11 0.154984 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837992D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207515 11 C s 29 0.192653 4 C s + 96 0.170894 11 C s 84 0.167540 10 O px + 85 -0.162551 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471586D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258451 13 O py 20 -0.174295 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139191D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218948 7 C px 85 -0.176227 10 O py + 48 -0.175263 6 C px 11 0.152768 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914718D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.191992 13 O py 85 0.190121 10 O py + 58 0.183258 7 C py 94 -0.176406 11 C py + 48 -0.151089 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319148D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195482 3 C py 94 -0.193746 11 C py + 13 0.184823 2 C py 85 0.183535 10 O py + 124 0.161493 17 H s 6 -0.150706 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100678D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209857 8 O s 30 0.195452 4 C px + 57 -0.191463 7 C px 111 -0.171502 13 O px + 4 -0.165207 1 C py 12 0.159225 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990755D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286111 12 C py 41 0.216619 5 C pz + 76 0.209493 9 O py 40 -0.199802 5 C py + 105 0.173357 12 C s 78 -0.169143 9 O s + 101 0.168761 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863816D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202570 4 C px 51 0.162675 6 C s + 97 -0.158778 11 C px 85 -0.157016 10 O py + 126 0.156166 18 H s 102 0.154826 12 C px + 113 0.150562 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730503D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302418 9 O s 77 0.265753 9 O pz + 113 -0.227708 13 O pz 74 0.157655 9 O s + 104 -0.152001 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709494D-01 + MO Center= -9.5D-01, -7.4D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251818 8 O s 84 0.251795 10 O px + 87 0.213849 10 O s 67 -0.193452 8 O py + 66 -0.183918 8 O px 57 0.178872 7 C px + 21 0.162038 3 C px 12 -0.158093 2 C px + 3 -0.154009 1 C px 31 -0.152871 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603670D-01 + MO Center= -1.7D-01, 9.2D-01, 4.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216075 5 C px 102 0.192023 12 C px + 75 0.164831 9 O px 86 -0.159210 10 O pz + 69 0.156364 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533455D-01 + MO Center= -1.2D+00, 9.7D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272005 11 C pz 68 0.255608 8 O pz + 86 0.253134 10 O pz 90 0.161473 10 O pz + 99 0.155267 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501571D-01 + MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229866 1 C py 12 0.227703 2 C px + 122 0.192876 16 H s 13 0.188038 2 C py + 3 0.174336 1 C px 120 -0.170220 15 H s + 49 -0.168209 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184648D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326512 5 C pz 130 0.255785 20 H s + 131 0.208528 20 H s 40 0.201444 5 C py + 132 -0.158339 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089111D-01 + MO Center= 4.6D-01, 4.7D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270376 9 O pz 113 0.197059 13 O pz + 104 -0.193027 12 C pz 22 0.183463 3 C py + 81 0.151426 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038688D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281622 8 O px 84 0.279326 10 O px + 53 -0.178584 6 C py 87 0.178332 10 O s + 85 0.176608 10 O py 97 0.175256 11 C px + 70 0.169979 8 O px 93 -0.156713 11 C px + 51 -0.155464 6 C s 88 0.151251 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933983D-01 + MO Center= 7.3D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252463 13 O px 39 -0.233472 5 C px + 21 -0.218418 3 C px 30 0.202502 4 C px + 3 0.183965 1 C px 115 0.154364 13 O px + 75 0.151887 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835744D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216933 4 C py 4 0.199429 1 C py + 22 -0.195542 3 C py 13 -0.168934 2 C py + 23 0.163401 3 C pz 124 0.163629 17 H s + 14 0.160127 2 C pz 125 0.151550 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691467D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289998 9 O px 102 0.195470 12 C px + 79 0.183759 9 O px 57 -0.180784 7 C px + 30 -0.171314 4 C px 3 -0.165707 1 C px + 21 0.160230 3 C px 39 -0.152629 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638223D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272816 13 O pz 117 0.187685 13 O pz + 5 -0.185590 1 C pz 32 -0.185416 4 C pz + 112 -0.170343 13 O py 49 -0.158383 6 C py + 77 0.150909 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250772D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416279 10 O pz 68 -0.366447 8 O pz + 90 0.327290 10 O pz 72 -0.258532 8 O pz + 111 0.208020 13 O px 115 0.152039 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145159D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423446 13 O px 75 -0.341971 9 O px + 115 0.313398 13 O px 79 -0.241408 9 O px + 86 -0.209834 10 O pz 90 -0.154355 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884506D-01 + MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.434071 8 O py 71 0.286184 8 O py + 66 -0.276594 8 O px 76 -0.273628 9 O py + 51 0.252492 6 C s 85 0.201539 10 O py + 98 0.198742 11 C py 89 0.193782 10 O py + 80 -0.176515 9 O py 87 -0.173210 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847633D-01 + MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.479358 9 O py 80 0.311757 9 O py + 67 0.239162 8 O py 42 -0.200830 5 C s + 114 0.180214 13 O s 71 0.162339 8 O py + 107 0.151863 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730706D-01 + MO Center= 3.7D-01, -1.4D+00, -1.1D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316071 6 C pz 32 -0.286940 4 C pz + 14 -0.233319 2 C pz 54 0.228904 6 C pz + 5 0.226959 1 C pz 68 -0.219812 8 O pz + 36 -0.203899 4 C pz 18 -0.162677 2 C pz + 72 -0.160486 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603749D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293026 3 C pz 59 -0.288130 7 C pz + 113 0.245590 13 O pz 14 -0.222322 2 C pz + 27 0.212321 3 C pz 117 0.200011 13 O pz + 5 0.195332 1 C pz 63 -0.174013 7 C pz + 18 -0.169423 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.425170D-02 + MO Center= -4.0D-01, -1.0D+00, 1.5D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324817 11 C pz 36 0.317977 4 C pz + 32 0.274318 4 C pz 54 0.275189 6 C pz + 68 -0.269769 8 O pz 72 -0.259106 8 O pz + 9 -0.251862 1 C pz 99 0.245377 11 C pz + 59 -0.232264 7 C pz 63 -0.231290 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014597D-02 + MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378943 2 C pz 9 0.367496 1 C pz + 27 -0.330016 3 C pz 63 -0.296249 7 C pz + 102 0.296974 12 C px 14 0.285849 2 C pz + 5 0.279078 1 C pz 59 -0.278808 7 C pz + 106 0.262221 12 C px 23 -0.247928 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.880766D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471094 12 C px 106 0.397063 12 C px + 79 -0.333787 9 O px 75 -0.329561 9 O px + 129 0.327123 19 H s 133 -0.267240 21 H s + 27 0.241018 3 C pz 63 0.239721 7 C pz + 15 0.215319 2 C s 9 -0.212880 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916543D-02 + MO Center= -2.7D-01, -1.2D+00, -4.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446543 4 C pz 95 -0.433247 11 C pz + 99 -0.418269 11 C pz 54 0.328272 6 C pz + 27 -0.326035 3 C pz 18 -0.310075 2 C pz + 32 0.287991 4 C pz 72 0.269187 8 O pz + 50 0.259161 6 C pz 68 0.248123 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.935259D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323505 14 H s 87 -0.823352 10 O s + 96 0.506444 11 C s 52 0.441002 6 C px + 88 0.438316 10 O px 42 -0.375356 5 C s + 60 -0.369330 7 C s 129 0.367744 19 H s + 84 0.273342 10 O px 51 -0.271845 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470750D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965292 18 H s 123 0.822438 16 H s + 33 -0.803368 4 C s 125 0.734848 17 H s + 24 -0.664344 3 C s 42 0.561685 5 C s + 121 0.498550 15 H s 15 -0.474516 2 C s + 114 0.462491 13 O s 6 -0.438252 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111072D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.116489 5 C s 133 -1.099257 21 H s + 131 -0.984959 20 H s 129 -0.843368 19 H s + 105 -0.635722 12 C s 114 0.455475 13 O s + 125 -0.414767 17 H s 123 -0.397432 16 H s + 119 0.361686 14 H s 127 -0.331000 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283077D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024231 17 H s 133 -0.845699 21 H s + 129 -0.718608 19 H s 45 -0.712403 5 C pz + 24 -0.706956 3 C s 114 -0.582577 13 O s + 131 0.551715 20 H s 42 0.505283 5 C s + 26 0.492488 3 C py 127 0.463531 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407818D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258400 16 H s 24 0.999716 3 C s + 121 -0.942714 15 H s 15 -0.923852 2 C s + 125 -0.837959 17 H s 33 -0.643876 4 C s + 127 0.622489 18 H s 7 -0.587999 1 C px + 6 0.576129 1 C s 129 -0.485089 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509362D-01 + MO Center= 4.5D-01, -8.3D-01, -1.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.730498 12 C s 131 -0.588267 20 H s + 33 0.539315 4 C s 127 -0.524832 18 H s + 54 0.515524 6 C pz 9 -0.476628 1 C pz + 44 0.461090 5 C py 121 0.441778 15 H s + 6 -0.427730 1 C s 27 0.417123 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587027D-01 + MO Center= 6.6D-01, 1.5D+00, 1.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.320987 20 H s 133 -0.900577 21 H s + 6 -0.721592 1 C s 127 -0.687601 18 H s + 121 0.662349 15 H s 96 0.625785 11 C s + 44 -0.614888 5 C py 45 -0.609628 5 C pz + 43 0.575424 5 C px 15 -0.572128 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673641D-01 + MO Center= 1.7D+00, -4.7D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.416215 18 H s 123 -1.114157 16 H s + 129 1.030456 19 H s 16 0.941352 2 C px + 34 -0.926267 4 C px 33 -0.853893 4 C s + 6 0.816664 1 C s 43 0.811430 5 C px + 133 -0.713554 21 H s 125 -0.683491 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726592D-01 + MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153837 19 H s 133 -0.957471 21 H s + 43 0.899276 5 C px 123 0.892302 16 H s + 16 -0.682399 2 C px 131 -0.673440 20 H s + 127 -0.662962 18 H s 105 0.618002 12 C s + 125 0.599540 17 H s 44 0.592195 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835651D-01 + MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419623 15 H s 125 -1.140785 17 H s + 15 -1.059987 2 C s 105 0.990946 12 C s + 60 0.977350 7 C s 24 0.915866 3 C s + 26 -0.783559 3 C py 8 0.779524 1 C py + 7 0.692899 1 C px 35 0.676106 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144858D-01 + MO Center= -9.1D-01, -1.7D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.981433 11 C s 6 1.213755 1 C s + 105 1.128774 12 C s 52 0.877791 6 C px + 121 -0.795305 15 H s 33 -0.775787 4 C s + 51 -0.583678 6 C s 89 0.569399 10 O py + 87 -0.538138 10 O s 60 -0.503518 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281797D-01 + MO Center= 2.0D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.946782 12 C s 42 -1.287258 5 C s + 96 -1.048387 11 C s 44 0.993111 5 C py + 24 -0.841079 3 C s 45 -0.706183 5 C pz + 107 0.697993 12 C py 60 -0.644469 7 C s + 51 0.613389 6 C s 15 0.535651 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410885D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148292 7 C s 33 -1.038621 4 C s + 16 0.983850 2 C px 51 -0.985215 6 C s + 26 0.938767 3 C py 125 0.828679 17 H s + 62 -0.732316 7 C py 17 -0.680265 2 C py + 98 -0.647609 11 C py 42 -0.603260 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690754D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.559534 12 C py 42 1.434716 5 C s + 44 -1.011011 5 C py 6 -0.741986 1 C s + 53 -0.736362 6 C py 78 -0.717641 9 O s + 8 -0.680137 1 C py 24 -0.654412 3 C s + 45 0.621458 5 C pz 108 0.603822 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807188D-01 + MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.988804 4 C s 6 -1.483704 1 C s + 25 -1.414230 3 C px 96 1.123455 11 C s + 17 1.010707 2 C py 34 -0.981768 4 C px + 69 -0.897301 8 O s 97 -0.869501 11 C px + 51 0.784570 6 C s 7 -0.618504 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122676D-01 + MO Center= 5.2D-01, -2.4D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.234080 3 C s 108 1.563829 12 C pz + 78 -1.367565 9 O s 7 -1.207805 1 C px + 53 1.168049 6 C py 8 1.144375 1 C py + 26 0.979395 3 C py 34 0.918344 4 C px + 60 -0.871894 7 C s 35 0.790430 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153798D-01 + MO Center= 8.2D-01, -1.2D+00, -3.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.526483 2 C s 35 -1.596027 4 C py + 24 -1.304389 3 C s 6 1.184131 1 C s + 97 -1.062791 11 C px 61 -0.981285 7 C px + 16 -0.972552 2 C px 52 -0.926090 6 C px + 7 0.917938 1 C px 51 -0.859140 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.376050D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.200261 7 C s 108 1.867446 12 C pz + 51 1.611427 6 C s 8 -1.544107 1 C py + 53 -1.493293 6 C py 78 -1.265010 9 O s + 6 -1.119412 1 C s 24 -0.974629 3 C s + 17 -0.922044 2 C py 116 0.891544 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595625D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.906874 6 C s 97 -2.026191 11 C px + 33 -1.673235 4 C s 52 -1.484545 6 C px + 17 -1.444555 2 C py 96 -1.416315 11 C s + 61 1.127010 7 C px 53 0.899602 6 C py + 35 -0.683309 4 C py 69 -0.626682 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945888D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268026 1 C s 60 -2.178312 7 C s + 25 1.971377 3 C px 51 1.957067 6 C s + 98 -1.344041 11 C py 35 1.298852 4 C py + 69 -1.291657 8 O s 52 1.279583 6 C px + 61 1.178787 7 C px 15 -1.084603 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924617D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.450191 1 C s 53 2.343786 6 C py + 15 -2.293636 2 C s 24 -2.026074 3 C s + 33 2.009707 4 C s 8 1.761995 1 C py + 16 1.704568 2 C px 34 -1.686061 4 C px + 62 -1.673337 7 C py 26 -1.501490 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987020D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.142891 6 C py 6 1.997181 1 C s + 15 -1.833216 2 C s 8 1.672933 1 C py + 24 -1.662148 3 C s 61 1.650244 7 C px + 34 -1.629361 4 C px 33 1.552681 4 C s + 16 1.477288 2 C px 26 -1.305117 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115940D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.530095 6 C px 6 -1.325778 1 C s + 33 -1.311988 4 C s 15 1.211379 2 C s + 60 -1.197425 7 C s 7 -1.179800 1 C px + 24 1.174580 3 C s 35 -1.122406 4 C py + 62 1.091698 7 C py 61 0.911128 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02767105 y = -0.01394791 z = 0.09079718 + + moments of inertia (a.u.) + ------------------ + 2476.220657199555 88.723713050895 73.946250119734 + 88.723713050895 1587.322203287702 -40.964356974444 + 73.946250119734 -40.964356974444 3657.317424468833 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.682071 -0.289834 -0.289834 1.261739 + 1 0 1 0 0.240073 -0.536353 -0.536353 1.312780 + 1 0 0 1 -0.809757 -3.745807 -3.745807 6.681858 + + 2 2 0 0 -51.864775 -398.612618 -398.612618 745.360461 + 2 1 1 0 -6.358731 26.162235 26.162235 -58.683202 + 2 1 0 1 0.641576 21.066692 21.066692 -41.491809 + 2 0 2 0 -44.624697 -659.174974 -659.174974 1273.725250 + 2 0 1 1 -2.736341 -5.647623 -5.647623 8.558906 + 2 0 0 2 -60.447045 -83.761814 -83.761814 107.076584 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-7.9D-07 hess= 2.6D-07 energy= -648.495684 mode=accept + new step= 1.00 predicted energy= -648.495684 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32665859 -2.30823777 0.20873469 + 2 C 6.0000 1.99181765 -0.87846911 -0.37358774 + 3 C 6.0000 0.89648099 -2.97155466 0.15519695 + 4 C 6.0000 2.06167946 -2.25352824 -0.14269706 + 5 C 6.0000 0.44309788 3.47761631 -0.27689272 + 6 C 6.0000 -0.42385789 -0.92263595 -0.03269537 + 7 C 6.0000 0.76346206 -0.21790630 -0.31672326 + 8 O 8.0000 -2.79550613 -0.99812759 0.35622457 + 9 O 8.0000 0.38343237 1.84535525 1.54268305 + 10 O 8.0000 -1.89688594 0.97188882 -0.33575580 + 11 C 6.0000 -1.78795720 -0.35498278 0.02822648 + 12 C 6.0000 0.51671716 2.12374328 0.35723772 + 13 O 8.0000 0.78869794 1.15663220 -0.62675120 + 14 H 1.0000 -2.83614451 1.24436055 -0.24864152 + 15 H 1.0000 -1.24221689 -2.84193147 0.43399172 + 16 H 1.0000 2.87772518 -0.29792010 -0.60056321 + 17 H 1.0000 0.94257138 -4.03861903 0.34180294 + 18 H 1.0000 3.02037490 -2.75900099 -0.19015593 + 19 H 1.0000 -0.41118288 3.50433662 -0.96082088 + 20 H 1.0000 0.32636061 4.23887229 0.49440902 + 21 H 1.0000 1.34360056 3.67433757 -0.86613820 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.8030755160 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2617385297 1.3127803191 6.6818575723 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495683955177 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617295 -4.361937 0.394451 -0.000102 -0.000004 0.000041 + 2 C 3.763990 -1.660066 -0.705978 -0.000115 0.000029 -0.000034 + 3 C 1.694103 -5.615424 0.293280 0.000048 0.000049 -0.000048 + 4 C 3.896009 -4.258551 -0.269658 0.000025 -0.000017 0.000014 + 5 C 0.837334 6.571742 -0.523251 -0.000011 0.000000 0.000104 + 6 C -0.800975 -1.743529 -0.061785 -0.000057 0.000020 -0.000002 + 7 C 1.442734 -0.411783 -0.598520 0.000095 0.000001 0.000025 + 8 O -5.282741 -1.886188 0.673167 -0.000020 -0.000016 0.000042 + 9 O 0.724582 3.487216 2.915248 0.000077 0.000018 -0.000003 + 10 O -3.584595 1.836604 -0.634486 -0.000042 -0.000118 -0.000047 + 11 C -3.378749 -0.670820 0.053340 0.000100 0.000101 -0.000021 + 12 C 0.976454 4.013293 0.675081 -0.000060 -0.000006 -0.000110 + 13 O 1.490423 2.185718 -1.184388 -0.000026 -0.000019 0.000062 + 14 H -5.359536 2.351500 -0.469864 0.000028 0.000014 0.000018 + 15 H -2.347450 -5.370472 0.820125 0.000011 -0.000003 -0.000022 + 16 H 5.438112 -0.562987 -1.134900 0.000008 0.000019 0.000025 + 17 H 1.781202 -7.631883 0.645914 0.000007 -0.000040 0.000010 + 18 H 5.707681 -5.213756 -0.359343 0.000013 -0.000021 -0.000018 + 19 H -0.777023 6.622236 -1.815688 0.000030 -0.000038 -0.000039 + 20 H 0.616732 8.010307 0.934298 -0.000034 0.000019 -0.000036 + 21 H 2.539037 6.943491 -1.636764 0.000024 0.000013 0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.90 | + ---------------------------------------- + | WALL | 0.07 | 16.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -648.49568396 -5.3D-07 0.00009 0.00002 0.00133 0.00434 1969.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39245 0.00005 + 2 Stretch 1 6 1.40983 0.00000 + 3 Stretch 1 15 1.08343 -0.00001 + 4 Stretch 2 4 1.39606 0.00003 + 5 Stretch 2 7 1.39586 -0.00007 + 6 Stretch 2 16 1.08323 0.00001 + 7 Stretch 3 4 1.40071 -0.00001 + 8 Stretch 3 17 1.08424 0.00004 + 9 Stretch 4 18 1.08483 0.00002 + 10 Stretch 5 12 1.49683 -0.00003 + 11 Stretch 5 19 1.09465 -0.00000 + 12 Stretch 5 20 1.08997 -0.00001 + 13 Stretch 5 21 1.09399 0.00000 + 14 Stretch 6 7 1.40963 0.00002 + 15 Stretch 6 11 1.47875 -0.00007 + 16 Stretch 7 13 1.40929 -0.00002 + 17 Stretch 8 11 1.23950 0.00004 + 18 Stretch 9 12 1.22497 -0.00002 + 19 Stretch 10 11 1.38019 -0.00009 + 20 Stretch 10 14 0.98185 -0.00002 + 21 Stretch 12 13 1.40624 -0.00003 + 22 Bend 1 3 4 119.64980 -0.00000 + 23 Bend 1 3 17 119.96980 0.00000 + 24 Bend 1 6 7 117.89044 0.00001 + 25 Bend 1 6 11 115.71015 0.00000 + 26 Bend 2 4 3 119.89754 -0.00001 + 27 Bend 2 4 18 119.73090 0.00001 + 28 Bend 2 7 6 120.85309 0.00002 + 29 Bend 2 7 13 115.90234 -0.00000 + 30 Bend 3 1 6 121.47690 -0.00003 + 31 Bend 3 1 15 121.04028 0.00001 + 32 Bend 3 4 18 120.37079 0.00000 + 33 Bend 4 2 7 120.22587 0.00002 + 34 Bend 4 2 16 121.44025 -0.00001 + 35 Bend 4 3 17 120.38029 -0.00000 + 36 Bend 5 12 9 127.60279 -0.00001 + 37 Bend 5 12 13 109.57967 0.00001 + 38 Bend 6 1 15 117.48224 0.00002 + 39 Bend 6 7 13 123.16282 -0.00002 + 40 Bend 6 11 8 124.16378 -0.00001 + 41 Bend 6 11 10 115.52985 0.00000 + 42 Bend 7 2 16 118.33385 -0.00002 + 43 Bend 7 6 11 126.39692 -0.00001 + 44 Bend 7 13 12 120.88869 0.00003 + 45 Bend 8 11 10 120.29536 0.00000 + 46 Bend 9 12 13 122.81338 -0.00000 + 47 Bend 11 10 14 108.59562 0.00001 + 48 Bend 12 5 19 108.97480 -0.00002 + 49 Bend 12 5 20 109.70587 0.00004 + 50 Bend 12 5 21 110.50849 -0.00001 + 51 Bend 19 5 20 109.96770 0.00000 + 52 Bend 19 5 21 107.54599 0.00000 + 53 Bend 20 5 21 110.10337 -0.00001 + 54 Torsion 1 3 4 2 0.48939 -0.00000 + 55 Torsion 1 3 4 18 -179.82969 0.00000 + 56 Torsion 1 6 7 2 0.83334 0.00000 + 57 Torsion 1 6 7 13 177.40900 -0.00000 + 58 Torsion 1 6 11 8 4.85651 0.00002 + 59 Torsion 1 6 11 10 -173.93535 0.00003 + 60 Torsion 2 4 3 17 -179.62785 -0.00000 + 61 Torsion 2 7 6 11 -178.56490 0.00000 + 62 Torsion 2 7 13 12 -112.86067 -0.00002 + 63 Torsion 3 1 6 7 -0.74008 -0.00001 + 64 Torsion 3 1 6 11 178.72232 -0.00001 + 65 Torsion 3 4 2 7 -0.39499 -0.00000 + 66 Torsion 3 4 2 16 179.66224 -0.00001 + 67 Torsion 4 2 7 6 -0.28022 0.00000 + 68 Torsion 4 2 7 13 -177.09376 0.00001 + 69 Torsion 4 3 1 6 0.08852 0.00001 + 70 Torsion 4 3 1 15 179.80542 -0.00000 + 71 Torsion 5 12 13 7 -172.96760 0.00001 + 72 Torsion 6 1 3 17 -179.79473 0.00001 + 73 Torsion 6 7 2 16 179.66431 0.00000 + 74 Torsion 6 7 13 12 70.40720 -0.00002 + 75 Torsion 6 11 10 14 -179.35175 0.00001 + 76 Torsion 7 2 4 18 179.92203 -0.00001 + 77 Torsion 7 6 1 15 179.53334 0.00000 + 78 Torsion 7 6 11 8 -175.73380 0.00002 + 79 Torsion 7 6 11 10 5.47434 0.00003 + 80 Torsion 7 13 12 9 7.72359 0.00001 + 81 Torsion 8 11 10 14 1.80601 0.00002 + 82 Torsion 9 12 5 19 -115.86649 -0.00003 + 83 Torsion 9 12 5 20 4.57959 -0.00002 + 84 Torsion 9 12 5 21 126.16545 -0.00002 + 85 Torsion 11 6 1 15 -1.00426 0.00000 + 86 Torsion 11 6 7 13 -1.98923 -0.00000 + 87 Torsion 13 7 2 16 2.85077 0.00001 + 88 Torsion 13 12 5 19 64.86674 -0.00003 + 89 Torsion 13 12 5 20 -174.68718 -0.00002 + 90 Torsion 13 12 5 21 -53.10132 -0.00002 + 91 Torsion 15 1 3 17 -0.07783 -0.00001 + 92 Torsion 16 2 4 18 -0.02074 -0.00001 + 93 Torsion 17 3 4 18 0.05308 0.00000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1857.2 + Time prior to 1st pass: 1857.2 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956800213 -1.43D+03 4.69D-05 1.78D-05 1876.0 + d= 0,ls=0.0,diis 2 -648.4956849492 -4.93D-06 9.43D-06 3.00D-07 1881.7 + d= 0,ls=0.0,diis 3 -648.4956849182 3.10D-08 5.99D-06 7.79D-07 1887.5 + + + Total DFT energy = -648.495684918227 + One electron energy = -2428.958158936225 + Coulomb energy = 1087.769550122678 + Exchange-Corr. energy = -86.121908302278 + Nuclear repulsion energy = 778.814832197598 + + Numeric. integr. density = 93.999972840944 + + Total iterative time = 30.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019871D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123338D+00 + MO Center= -1.5D+00, 4.9D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321285 10 O s 83 0.299509 10 O s + 92 0.209819 11 C s 65 0.199369 8 O s + 114 0.195625 13 O s 69 0.183647 8 O s + 110 0.161875 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114070D+00 + MO Center= -6.0D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322531 13 O s 110 0.286918 13 O s + 74 0.214326 9 O s 78 0.208669 9 O s + 101 0.204452 12 C s 87 -0.175016 10 O s + 83 -0.162249 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040219D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353514 13 O s 74 0.350631 9 O s + 78 0.346986 9 O s 110 -0.280062 13 O s + 104 0.216839 12 C pz 73 -0.158770 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030232D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377346 8 O s 65 0.351485 8 O s + 87 -0.352054 10 O s 83 -0.297208 10 O s + 94 -0.180284 11 C py 64 -0.161021 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821361D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201804 6 C s 2 0.179562 1 C s + 56 0.172771 7 C s 11 0.169347 2 C s + 20 0.166757 3 C s 29 0.167583 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919968D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225938 4 C s 47 -0.220273 6 C s + 20 0.168376 3 C s 33 0.161050 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862069D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195271 1 C s 11 -0.192054 2 C s + 38 0.179954 5 C s 42 0.161568 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513329D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261514 5 C s 42 0.240286 5 C s + 20 -0.185298 3 C s 11 0.154968 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.838017D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207545 11 C s 29 0.192626 4 C s + 96 0.170912 11 C s 84 0.167552 10 O px + 85 -0.162658 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471525D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258393 13 O py 20 -0.174307 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139096D-01 + MO Center= 1.3D-01, -7.3D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218968 7 C px 85 -0.176335 10 O py + 48 -0.175133 6 C px 11 0.152814 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914757D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192053 13 O py 85 0.190004 10 O py + 58 0.183357 7 C py 94 -0.176373 11 C py + 48 -0.151204 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319169D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195514 3 C py 94 -0.193822 11 C py + 13 0.184734 2 C py 85 0.183590 10 O py + 124 0.161515 17 H s 6 -0.150775 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100793D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209915 8 O s 30 0.195516 4 C px + 57 -0.191483 7 C px 111 -0.171522 13 O px + 4 -0.165149 1 C py 12 0.159157 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990591D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286011 12 C py 41 0.216591 5 C pz + 76 0.209544 9 O py 40 -0.199801 5 C py + 105 0.173403 12 C s 78 -0.169258 9 O s + 101 0.168815 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863706D-01 + MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202703 4 C px 51 0.162897 6 C s + 97 -0.158876 11 C px 85 -0.157014 10 O py + 126 0.156184 18 H s 102 0.154770 12 C px + 113 0.150398 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730609D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302341 9 O s 77 0.265670 9 O pz + 113 -0.227756 13 O pz 74 0.157597 9 O s + 104 -0.151815 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709627D-01 + MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251939 8 O s 84 0.251636 10 O px + 87 0.213781 10 O s 67 -0.193484 8 O py + 66 -0.184185 8 O px 57 0.178727 7 C px + 21 0.162040 3 C px 12 -0.157883 2 C px + 3 -0.153950 1 C px 31 -0.152943 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603503D-01 + MO Center= -1.7D-01, 9.2D-01, 4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215357 5 C px 102 0.191754 12 C px + 75 0.164823 9 O px 86 -0.159755 10 O pz + 69 0.155920 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533522D-01 + MO Center= -1.2D+00, 9.9D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.271684 11 C pz 68 0.255584 8 O pz + 86 0.252768 10 O pz 90 0.161242 10 O pz + 99 0.155105 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501684D-01 + MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229881 1 C py 12 0.227755 2 C px + 122 0.192896 16 H s 13 0.187978 2 C py + 3 0.174280 1 C px 120 -0.170208 15 H s + 49 -0.168293 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184605D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326639 5 C pz 130 0.255531 20 H s + 131 0.208321 20 H s 40 0.201072 5 C py + 132 -0.159229 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089029D-01 + MO Center= 4.6D-01, 4.3D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270189 9 O pz 113 0.196861 13 O pz + 104 -0.192875 12 C pz 22 0.183622 3 C py + 81 0.151325 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038627D-01 + MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281566 8 O px 84 0.279541 10 O px + 53 -0.178659 6 C py 87 0.178552 10 O s + 85 0.176619 10 O py 97 0.175397 11 C px + 70 0.169949 8 O px 93 -0.156546 11 C px + 51 -0.155148 6 C s 88 0.151388 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933922D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252713 13 O px 39 -0.233973 5 C px + 21 -0.218165 3 C px 30 0.202292 4 C px + 3 0.183755 1 C px 115 0.154535 13 O px + 75 0.151867 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835617D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217010 4 C py 4 0.199624 1 C py + 22 -0.195419 3 C py 13 -0.168801 2 C py + 23 0.163573 3 C pz 124 0.163646 17 H s + 14 0.160339 2 C pz 125 0.151571 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691552D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289994 9 O px 102 0.195486 12 C px + 79 0.183753 9 O px 57 -0.180806 7 C px + 30 -0.171302 4 C px 3 -0.165801 1 C px + 21 0.160376 3 C px 39 -0.152727 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638290D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272779 13 O pz 117 0.187658 13 O pz + 5 -0.185672 1 C pz 32 -0.185422 4 C pz + 112 -0.170498 13 O py 49 -0.158180 6 C py + 77 0.150957 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251005D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416410 10 O pz 68 -0.366564 8 O pz + 90 0.327378 10 O pz 72 -0.258611 8 O pz + 111 0.207638 13 O px 115 0.151771 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145187D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423571 13 O px 75 -0.342098 9 O px + 115 0.313499 13 O px 79 -0.241497 9 O px + 86 -0.209498 10 O pz 90 -0.154088 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884718D-01 + MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435359 8 O py 71 0.287050 8 O py + 66 -0.277339 8 O px 76 -0.271124 9 O py + 51 0.253075 6 C s 85 0.202081 10 O py + 98 0.199204 11 C py 89 0.194290 10 O py + 80 -0.174886 9 O py 87 -0.173684 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847663D-01 + MO Center= -1.6D-01, 9.5D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.480769 9 O py 80 0.312672 9 O py + 67 0.236869 8 O py 42 -0.201248 5 C s + 114 0.180831 13 O s 71 0.160831 8 O py + 107 0.152308 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730806D-01 + MO Center= 3.7D-01, -1.4D+00, -1.5D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316103 6 C pz 32 -0.286938 4 C pz + 14 -0.233312 2 C pz 54 0.228872 6 C pz + 5 0.226964 1 C pz 68 -0.219695 8 O pz + 36 -0.203889 4 C pz 18 -0.162659 2 C pz + 72 -0.160395 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603703D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293054 3 C pz 59 -0.288232 7 C pz + 113 0.245581 13 O pz 14 -0.222342 2 C pz + 27 0.212386 3 C pz 117 0.199981 13 O pz + 5 0.195275 1 C pz 63 -0.174028 7 C pz + 18 -0.169502 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.425004D-02 + MO Center= -4.0D-01, -1.0D+00, -2.3D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324786 11 C pz 36 0.317928 4 C pz + 32 0.274291 4 C pz 54 0.275169 6 C pz + 68 -0.269737 8 O pz 72 -0.259085 8 O pz + 9 -0.251802 1 C pz 99 0.245394 11 C pz + 59 -0.232271 7 C pz 63 -0.231366 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015451D-02 + MO Center= 7.7D-01, -5.8D-01, 8.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378948 2 C pz 9 0.367457 1 C pz + 27 -0.330037 3 C pz 63 -0.296360 7 C pz + 102 0.296824 12 C px 14 0.285887 2 C pz + 5 0.279077 1 C pz 59 -0.278880 7 C pz + 106 0.262060 12 C px 23 -0.247963 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.866694D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471123 12 C px 106 0.397184 12 C px + 79 -0.333820 9 O px 75 -0.329555 9 O px + 129 0.327923 19 H s 133 -0.266001 21 H s + 27 0.240948 3 C pz 63 0.239645 7 C pz + 15 0.215507 2 C s 9 -0.212713 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915648D-02 + MO Center= -2.7D-01, -1.2D+00, -4.2D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446538 4 C pz 95 -0.433160 11 C pz + 99 -0.418183 11 C pz 54 0.328448 6 C pz + 27 -0.326067 3 C pz 18 -0.310062 2 C pz + 32 0.288006 4 C pz 72 0.269160 8 O pz + 50 0.259202 6 C pz 68 0.248104 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.930552D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323304 14 H s 87 -0.823243 10 O s + 96 0.506285 11 C s 52 0.440951 6 C px + 88 0.438196 10 O px 42 -0.376186 5 C s + 60 -0.369117 7 C s 129 0.368816 19 H s + 84 0.273285 10 O px 51 -0.271759 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470110D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965166 18 H s 123 0.822434 16 H s + 33 -0.803327 4 C s 125 0.734995 17 H s + 24 -0.664518 3 C s 42 0.561758 5 C s + 121 0.498938 15 H s 15 -0.474438 2 C s + 114 0.462468 13 O s 6 -0.438418 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111567D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115690 5 C s 133 -1.097066 21 H s + 131 -0.986044 20 H s 129 -0.843346 19 H s + 105 -0.635442 12 C s 114 0.455917 13 O s + 125 -0.416022 17 H s 123 -0.396773 16 H s + 119 0.362193 14 H s 127 -0.331752 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283336D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024525 17 H s 133 -0.848146 21 H s + 129 -0.717704 19 H s 45 -0.712381 5 C pz + 24 -0.707127 3 C s 114 -0.582347 13 O s + 131 0.549340 20 H s 42 0.507683 5 C s + 26 0.492791 3 C py 127 0.462268 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407703D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258325 16 H s 24 0.999369 3 C s + 121 -0.943387 15 H s 15 -0.923878 2 C s + 125 -0.836614 17 H s 33 -0.644800 4 C s + 127 0.623087 18 H s 7 -0.588492 1 C px + 6 0.576585 1 C s 129 -0.482893 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509471D-01 + MO Center= 4.5D-01, -8.3D-01, -2.0D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.729065 12 C s 131 -0.587059 20 H s + 33 0.539536 4 C s 127 -0.528208 18 H s + 54 0.515387 6 C pz 9 -0.476311 1 C pz + 44 0.460247 5 C py 121 0.441220 15 H s + 6 -0.429236 1 C s 27 0.416750 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.586723D-01 + MO Center= 6.6D-01, 1.5D+00, 1.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319933 20 H s 133 -0.907665 21 H s + 6 -0.717438 1 C s 127 -0.683494 18 H s + 121 0.658611 15 H s 96 0.625333 11 C s + 44 -0.613891 5 C py 45 -0.611639 5 C pz + 43 0.578659 5 C px 15 -0.572309 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673869D-01 + MO Center= 1.7D+00, -5.5D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.418514 18 H s 123 -1.117456 16 H s + 129 1.029108 19 H s 16 0.942573 2 C px + 34 -0.927650 4 C px 33 -0.855676 4 C s + 6 0.819687 1 C s 43 0.809382 5 C px + 133 -0.710127 21 H s 125 -0.681506 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726869D-01 + MO Center= 7.5D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153535 19 H s 133 -0.953808 21 H s + 43 0.898666 5 C px 123 0.889294 16 H s + 16 -0.682047 2 C px 131 -0.678186 20 H s + 127 -0.660790 18 H s 105 0.618133 12 C s + 125 0.600488 17 H s 44 0.593372 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835703D-01 + MO Center= 1.4D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.420304 15 H s 125 -1.141337 17 H s + 15 -1.059757 2 C s 105 0.991431 12 C s + 60 0.976550 7 C s 24 0.915917 3 C s + 26 -0.783926 3 C py 8 0.779890 1 C py + 7 0.692905 1 C px 35 0.675739 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145076D-01 + MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.980202 11 C s 6 1.213235 1 C s + 105 1.130863 12 C s 52 0.877506 6 C px + 121 -0.794655 15 H s 33 -0.775404 4 C s + 51 -0.582951 6 C s 89 0.568896 10 O py + 87 -0.537944 10 O s 60 -0.504006 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281373D-01 + MO Center= 1.9D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.945403 12 C s 42 -1.285978 5 C s + 96 -1.052052 11 C s 44 0.991786 5 C py + 24 -0.840955 3 C s 45 -0.705176 5 C pz + 107 0.696789 12 C py 60 -0.649409 7 C s + 51 0.616172 6 C s 15 0.535744 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410797D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.147106 7 C s 33 -1.036829 4 C s + 16 0.983826 2 C px 51 -0.984019 6 C s + 26 0.937482 3 C py 125 0.828277 17 H s + 62 -0.732660 7 C py 17 -0.679614 2 C py + 98 -0.647348 11 C py 42 -0.606972 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690878D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.559750 12 C py 42 1.434488 5 C s + 44 -1.011021 5 C py 6 -0.741410 1 C s + 53 -0.735858 6 C py 78 -0.719090 9 O s + 8 -0.679294 1 C py 24 -0.653212 3 C s + 45 0.620666 5 C pz 108 0.604666 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807254D-01 + MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.990399 4 C s 6 -1.484321 1 C s + 25 -1.415240 3 C px 96 1.123108 11 C s + 17 1.012090 2 C py 34 -0.981893 4 C px + 69 -0.897428 8 O s 97 -0.869743 11 C px + 51 0.785431 6 C s 7 -0.619781 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122639D-01 + MO Center= 5.2D-01, -2.5D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.240997 3 C s 108 1.560057 12 C pz + 78 -1.364316 9 O s 7 -1.210801 1 C px + 53 1.167495 6 C py 8 1.142695 1 C py + 26 0.982638 3 C py 34 0.921407 4 C px + 60 -0.870122 7 C s 35 0.796209 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153768D-01 + MO Center= 8.1D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.524021 2 C s 35 -1.592472 4 C py + 24 -1.295437 3 C s 6 1.184202 1 C s + 97 -1.065199 11 C px 61 -0.981109 7 C px + 16 -0.974024 2 C px 52 -0.926602 6 C px + 7 0.913239 1 C px 51 -0.860780 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.376105D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198435 7 C s 108 1.868222 12 C pz + 51 1.611602 6 C s 8 -1.543762 1 C py + 53 -1.493165 6 C py 78 -1.265564 9 O s + 6 -1.119898 1 C s 24 -0.974830 3 C s + 17 -0.921045 2 C py 116 0.891524 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595200D-01 + MO Center= -3.5D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.907820 6 C s 97 -2.025395 11 C px + 33 -1.673732 4 C s 52 -1.483106 6 C px + 17 -1.445181 2 C py 96 -1.415172 11 C s + 61 1.127897 7 C px 53 0.899083 6 C py + 35 -0.683045 4 C py 69 -0.626812 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945654D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268026 1 C s 60 -2.176997 7 C s + 25 1.970640 3 C px 51 1.954579 6 C s + 98 -1.344563 11 C py 35 1.298381 4 C py + 69 -1.291963 8 O s 52 1.280057 6 C px + 61 1.178784 7 C px 15 -1.084548 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924504D-01 + MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.449048 1 C s 53 2.339981 6 C py + 15 -2.291714 2 C s 24 -2.025616 3 C s + 33 2.010192 4 C s 8 1.760049 1 C py + 16 1.702767 2 C px 34 -1.684885 4 C px + 62 -1.673619 7 C py 26 -1.500629 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987288D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.147235 6 C py 6 1.996956 1 C s + 15 -1.831976 2 C s 8 1.677141 1 C py + 24 -1.661493 3 C s 61 1.655980 7 C px + 34 -1.631670 4 C px 33 1.552034 4 C s + 16 1.478666 2 C px 26 -1.304478 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115784D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.526493 6 C px 6 -1.324018 1 C s + 33 -1.310074 4 C s 15 1.209620 2 C s + 60 -1.195676 7 C s 7 -1.177103 1 C px + 24 1.173018 3 C s 35 -1.118711 4 C py + 62 1.089074 7 C py 61 0.908148 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02721136 y = -0.01390856 z = 0.09042974 + + moments of inertia (a.u.) + ------------------ + 2475.898261362173 88.990352374140 73.770872677756 + 88.990352374140 1587.317737838728 -40.994293830070 + 73.770872677756 -40.994293830070 3656.909974994117 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.681082 -0.309518 -0.309518 1.300119 + 1 0 1 0 0.239987 -0.538090 -0.538090 1.316167 + 1 0 0 1 -0.809662 -3.730588 -3.730588 6.651514 + + 2 2 0 0 -51.865254 -398.598197 -398.598197 745.331140 + 2 1 1 0 -6.363265 26.240750 26.240750 -58.844765 + 2 1 0 1 0.647347 21.014292 21.014292 -41.381238 + 2 0 2 0 -44.626231 -659.078941 -659.078941 1273.531650 + 2 0 1 1 -2.736892 -5.653791 -5.653791 8.570691 + 2 0 0 2 -60.448168 -83.768291 -83.768291 107.088415 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-1.3D-06 hess= 3.3D-07 energy= -648.495685 mode=accept + new step= 1.00 predicted energy= -648.495685 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32679030 -2.30808577 0.20751033 + 2 C 6.0000 1.99220120 -0.87872215 -0.37370167 + 3 C 6.0000 0.89641958 -2.97146580 0.15539491 + 4 C 6.0000 2.06179194 -2.25370531 -0.14196719 + 5 C 6.0000 0.44245640 3.47740300 -0.27645256 + 6 C 6.0000 -0.42375029 -0.92257788 -0.03380260 + 7 C 6.0000 0.76390001 -0.21797325 -0.31752246 + 8 O 8.0000 -2.79516296 -0.99740151 0.35635272 + 9 O 8.0000 0.38380841 1.84454419 1.54265731 + 10 O 8.0000 -1.89641304 0.97232530 -0.33633688 + 11 C 6.0000 -1.78769366 -0.35450242 0.02780569 + 12 C 6.0000 0.51733665 2.12336744 0.35734301 + 13 O 8.0000 0.78962865 1.15675591 -0.62700052 + 14 H 1.0000 -2.83561937 1.24503454 -0.24924778 + 15 H 1.0000 -1.24227066 -2.84164377 0.43336504 + 16 H 1.0000 2.87834167 -0.29844431 -0.60047228 + 17 H 1.0000 0.94206706 -4.03843048 0.34250117 + 18 H 1.0000 3.02060424 -2.75902958 -0.18807625 + 19 H 1.0000 -0.41474835 3.50452839 -0.95681191 + 20 H 1.0000 0.32905904 4.23874512 0.49525422 + 21 H 1.0000 1.34044187 3.67350724 -0.86970807 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.8148321976 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3001185684 1.3161666597 6.6515140582 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495684918227 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617544 -4.361650 0.392138 -0.000135 0.000050 -0.000116 + 2 C 3.764714 -1.660544 -0.706194 -0.000065 0.000040 -0.000047 + 3 C 1.693987 -5.615256 0.293654 0.000127 0.000068 0.000009 + 4 C 3.896222 -4.258886 -0.268279 -0.000029 -0.000085 0.000037 + 5 C 0.836121 6.571339 -0.522420 0.000006 0.000036 0.000130 + 6 C -0.800772 -1.743419 -0.063878 -0.000133 -0.000121 0.000022 + 7 C 1.443562 -0.411910 -0.600030 0.000112 0.000019 -0.000009 + 8 O -5.282092 -1.884816 0.673409 0.000045 0.000003 0.000025 + 9 O 0.725293 3.485683 2.915200 0.000053 0.000025 -0.000008 + 10 O -3.583701 1.837428 -0.635585 -0.000021 -0.000116 -0.000040 + 11 C -3.378251 -0.669912 0.052545 0.000009 0.000095 0.000044 + 12 C 0.977625 4.012583 0.675280 -0.000012 -0.000075 -0.000065 + 13 O 1.492182 2.185952 -1.184859 0.000002 0.000051 0.000062 + 14 H -5.358544 2.352774 -0.471010 0.000014 0.000020 0.000005 + 15 H -2.347551 -5.369928 0.818941 0.000035 -0.000001 0.000030 + 16 H 5.439277 -0.563978 -1.134728 0.000016 0.000013 0.000011 + 17 H 1.780249 -7.631527 0.647233 -0.000018 -0.000019 -0.000001 + 18 H 5.708114 -5.213810 -0.355413 0.000007 0.000005 0.000000 + 19 H -0.783761 6.622598 -1.808112 0.000014 -0.000039 -0.000057 + 20 H 0.621831 8.010067 0.935895 -0.000051 0.000014 -0.000036 + 21 H 2.533068 6.941922 -1.643510 0.000022 0.000016 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.93 | + ---------------------------------------- + | WALL | 0.07 | 15.93 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -648.49568492 -9.6D-07 0.00012 0.00003 0.00209 0.00759 2034.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39249 0.00007 + 2 Stretch 1 6 1.40970 -0.00007 + 3 Stretch 1 15 1.08342 -0.00002 + 4 Stretch 2 4 1.39611 0.00004 + 5 Stretch 2 7 1.39588 -0.00005 + 6 Stretch 2 16 1.08323 0.00002 + 7 Stretch 3 4 1.40061 -0.00005 + 8 Stretch 3 17 1.08421 0.00002 + 9 Stretch 4 18 1.08480 0.00000 + 10 Stretch 5 12 1.49690 0.00001 + 11 Stretch 5 19 1.09473 0.00002 + 12 Stretch 5 20 1.08997 -0.00001 + 13 Stretch 5 21 1.09398 0.00002 + 14 Stretch 6 7 1.40978 0.00012 + 15 Stretch 6 11 1.47880 -0.00004 + 16 Stretch 7 13 1.40937 0.00002 + 17 Stretch 8 11 1.23946 -0.00003 + 18 Stretch 9 12 1.22497 -0.00002 + 19 Stretch 10 11 1.38018 -0.00008 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40620 -0.00005 + 22 Bend 1 3 4 119.65049 0.00003 + 23 Bend 1 3 17 119.95679 -0.00002 + 24 Bend 1 6 7 117.88681 -0.00001 + 25 Bend 1 6 11 115.71276 0.00001 + 26 Bend 2 4 3 119.89918 0.00000 + 27 Bend 2 4 18 119.72077 -0.00000 + 28 Bend 2 7 6 120.85179 -0.00001 + 29 Bend 2 7 13 115.90131 0.00001 + 30 Bend 3 1 6 121.48219 -0.00001 + 31 Bend 3 1 15 121.02791 -0.00001 + 32 Bend 3 4 18 120.37917 0.00000 + 33 Bend 4 2 7 120.22365 -0.00000 + 34 Bend 4 2 16 121.43671 0.00000 + 35 Bend 4 3 17 120.39260 -0.00000 + 36 Bend 5 12 9 127.59958 -0.00001 + 37 Bend 5 12 13 109.57786 0.00000 + 38 Bend 6 1 15 117.48969 0.00002 + 39 Bend 6 7 13 123.16726 -0.00000 + 40 Bend 6 11 8 124.15877 -0.00002 + 41 Bend 6 11 10 115.52847 -0.00000 + 42 Bend 7 2 16 118.33962 -0.00000 + 43 Bend 7 6 11 126.39831 0.00000 + 44 Bend 7 13 12 120.88057 0.00001 + 45 Bend 8 11 10 120.30159 0.00002 + 46 Bend 9 12 13 122.81899 0.00001 + 47 Bend 11 10 14 108.59987 0.00002 + 48 Bend 12 5 19 108.94888 -0.00003 + 49 Bend 12 5 20 109.71023 0.00004 + 50 Bend 12 5 21 110.52995 0.00000 + 51 Bend 19 5 20 109.95285 -0.00000 + 52 Bend 19 5 21 107.53432 -0.00001 + 53 Bend 20 5 21 110.12895 -0.00001 + 54 Torsion 1 3 4 2 0.49397 0.00000 + 55 Torsion 1 3 4 18 -179.84691 -0.00000 + 56 Torsion 1 6 7 2 0.81205 -0.00000 + 57 Torsion 1 6 7 13 177.43229 0.00000 + 58 Torsion 1 6 11 8 4.86071 0.00002 + 59 Torsion 1 6 11 10 -173.92324 0.00003 + 60 Torsion 2 4 3 17 -179.63824 -0.00000 + 61 Torsion 2 7 6 11 -178.63362 -0.00001 + 62 Torsion 2 7 13 12 -112.84610 -0.00002 + 63 Torsion 3 1 6 7 -0.68205 0.00001 + 64 Torsion 3 1 6 11 178.82273 0.00001 + 65 Torsion 3 4 2 7 -0.36349 0.00000 + 66 Torsion 3 4 2 16 179.67298 -0.00000 + 67 Torsion 4 2 7 6 -0.30302 -0.00000 + 68 Torsion 4 2 7 13 -177.15821 -0.00001 + 69 Torsion 4 3 1 6 0.03832 -0.00001 + 70 Torsion 4 3 1 15 179.86868 0.00001 + 71 Torsion 5 12 13 7 -172.88989 0.00002 + 72 Torsion 6 1 3 17 -179.83006 -0.00001 + 73 Torsion 6 7 2 16 179.66163 0.00001 + 74 Torsion 6 7 13 12 70.37926 -0.00002 + 75 Torsion 6 11 10 14 -179.38346 -0.00000 + 76 Torsion 7 2 4 18 179.97514 0.00001 + 77 Torsion 7 6 1 15 179.48182 -0.00001 + 78 Torsion 7 6 11 8 -175.68310 0.00002 + 79 Torsion 7 6 11 10 5.53295 0.00004 + 80 Torsion 7 13 12 9 7.74937 0.00001 + 81 Torsion 8 11 10 14 1.78203 0.00001 + 82 Torsion 9 12 5 19 -115.57810 -0.00002 + 83 Torsion 9 12 5 20 4.83645 -0.00002 + 84 Torsion 9 12 5 21 126.47116 -0.00000 + 85 Torsion 11 6 1 15 -1.01340 -0.00000 + 86 Torsion 11 6 7 13 -2.01338 -0.00000 + 87 Torsion 13 7 2 16 2.80644 -0.00000 + 88 Torsion 13 12 5 19 65.09997 -0.00004 + 89 Torsion 13 12 5 20 -174.48548 -0.00004 + 90 Torsion 13 12 5 21 -52.85078 -0.00002 + 91 Torsion 15 1 3 17 0.00030 0.00001 + 92 Torsion 16 2 4 18 0.01160 -0.00000 + 93 Torsion 17 3 4 18 0.02088 -0.00000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1919.0 + Time prior to 1st pass: 1919.0 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956754347 -1.43D+03 6.18D-05 3.72D-05 1937.9 + d= 0,ls=0.0,diis 2 -648.4956858075 -1.04D-05 1.09D-05 4.91D-07 1943.7 + d= 0,ls=0.0,diis 3 -648.4956858394 -3.19D-08 5.69D-06 9.79D-07 1949.5 + + + Total DFT energy = -648.495685839390 + One electron energy = -2428.929375865202 + Coulomb energy = 1087.753874313425 + Exchange-Corr. energy = -86.121971643137 + Nuclear repulsion energy = 778.801787355524 + + Numeric. integr. density = 93.999972649814 + + Total iterative time = 30.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019870D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123346D+00 + MO Center= -1.5D+00, 4.9D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321544 10 O s 83 0.299749 10 O s + 92 0.209973 11 C s 65 0.199512 8 O s + 114 0.195227 13 O s 69 0.183767 8 O s + 110 0.161521 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114070D+00 + MO Center= -5.7D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322829 13 O s 110 0.287172 13 O s + 74 0.214422 9 O s 78 0.208773 9 O s + 101 0.204584 12 C s 87 -0.174622 10 O s + 83 -0.161864 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040208D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353433 13 O s 74 0.350663 9 O s + 78 0.347009 9 O s 110 -0.280004 13 O s + 104 0.216889 12 C pz 73 -0.158785 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030241D+00 + MO Center= -2.3D+00, -2.0D-01, 6.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377355 8 O s 65 0.351490 8 O s + 87 -0.352029 10 O s 83 -0.297182 10 O s + 94 -0.180364 11 C py 64 -0.161024 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821479D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201811 6 C s 2 0.179583 1 C s + 56 0.172742 7 C s 11 0.169333 2 C s + 20 0.166776 3 C s 29 0.167590 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920021D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226069 4 C s 47 -0.220548 6 C s + 20 0.168255 3 C s 33 0.161135 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861977D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195258 1 C s 11 -0.191941 2 C s + 38 0.180107 5 C s 42 0.161701 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513262D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261588 5 C s 42 0.240347 5 C s + 20 -0.185236 3 C s 11 0.154954 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.838015D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207585 11 C s 29 0.192612 4 C s + 96 0.170955 11 C s 84 0.167573 10 O px + 85 -0.162715 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471652D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258363 13 O py 20 -0.174296 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139035D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218974 7 C px 85 -0.176449 10 O py + 48 -0.175012 6 C px 11 0.152811 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914878D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192119 13 O py 85 0.189940 10 O py + 58 0.183415 7 C py 94 -0.176353 11 C py + 48 -0.151270 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319313D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195516 3 C py 94 -0.193956 11 C py + 13 0.184694 2 C py 85 0.183668 10 O py + 124 0.161533 17 H s 6 -0.150833 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100912D-01 + MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209972 8 O s 30 0.195541 4 C px + 57 -0.191521 7 C px 111 -0.171513 13 O px + 4 -0.165094 1 C py 12 0.159152 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990411D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286025 12 C py 41 0.216644 5 C pz + 76 0.209581 9 O py 40 -0.199821 5 C py + 105 0.173428 12 C s 78 -0.169282 9 O s + 101 0.168834 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863656D-01 + MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202895 4 C px 51 0.163091 6 C s + 97 -0.158986 11 C px 85 -0.157146 10 O py + 126 0.156288 18 H s 102 0.154611 12 C px + 113 0.150149 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730771D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302336 9 O s 77 0.265597 9 O pz + 113 -0.228416 13 O pz 74 0.157534 9 O s + 104 -0.151571 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709806D-01 + MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252581 8 O s 84 0.251634 10 O px + 87 0.213739 10 O s 67 -0.193606 8 O py + 66 -0.185263 8 O px 57 0.177935 7 C px + 21 0.162089 3 C px 12 -0.157170 2 C px + 3 -0.154106 1 C px 31 -0.153902 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603314D-01 + MO Center= -1.8D-01, 9.2D-01, 4.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215248 5 C px 102 0.191889 12 C px + 75 0.164840 9 O px 86 -0.159808 10 O pz + 69 0.156051 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533641D-01 + MO Center= -1.2D+00, 1.0D-01, 2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272011 11 C pz 68 0.255470 8 O pz + 86 0.252987 10 O pz 90 0.161372 10 O pz + 99 0.155180 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501750D-01 + MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229924 1 C py 12 0.227893 2 C px + 122 0.192983 16 H s 13 0.188023 2 C py + 3 0.174351 1 C px 120 -0.170243 15 H s + 49 -0.168287 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184452D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326869 5 C pz 130 0.255314 20 H s + 131 0.208143 20 H s 40 0.200863 5 C py + 132 -0.159915 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089090D-01 + MO Center= 4.6D-01, 4.0D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270264 9 O pz 113 0.196590 13 O pz + 104 -0.192981 12 C pz 22 0.183767 3 C py + 81 0.151355 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038657D-01 + MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281590 8 O px 84 0.279664 10 O px + 53 -0.178776 6 C py 87 0.178674 10 O s + 85 0.176755 10 O py 97 0.175407 11 C px + 70 0.169965 8 O px 93 -0.156648 11 C px + 51 -0.154938 6 C s 88 0.151453 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933976D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252842 13 O px 39 -0.234333 5 C px + 21 -0.218090 3 C px 30 0.202207 4 C px + 3 0.183765 1 C px 115 0.154630 13 O px + 75 0.151747 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835495D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217065 4 C py 4 0.199727 1 C py + 22 -0.195160 3 C py 13 -0.168555 2 C py + 23 0.163827 3 C pz 124 0.163574 17 H s + 14 0.160639 2 C pz 125 0.151507 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691654D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290082 9 O px 102 0.195615 12 C px + 79 0.183801 9 O px 57 -0.180842 7 C px + 30 -0.171273 4 C px 3 -0.165848 1 C px + 21 0.160503 3 C px 39 -0.152805 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638474D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272736 13 O pz 117 0.187635 13 O pz + 5 -0.185750 1 C pz 32 -0.185440 4 C pz + 112 -0.170562 13 O py 49 -0.158002 6 C py + 77 0.150965 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251160D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417040 10 O pz 68 -0.366871 8 O pz + 90 0.327851 10 O pz 72 -0.258827 8 O pz + 111 0.206875 13 O px 115 0.151250 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144857D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424202 13 O px 75 -0.342317 9 O px + 115 0.313988 13 O px 79 -0.241690 9 O px + 86 -0.208871 10 O pz 90 -0.153579 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884711D-01 + MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435911 8 O py 71 0.287428 8 O py + 66 -0.277572 8 O px 76 -0.270241 9 O py + 51 0.253234 6 C s 85 0.202385 10 O py + 98 0.199454 11 C py 89 0.194575 10 O py + 80 -0.174315 9 O py 87 -0.173855 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847558D-01 + MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.481370 9 O py 80 0.313045 9 O py + 67 0.236170 8 O py 42 -0.201453 5 C s + 114 0.181202 13 O s 71 0.160347 8 O py + 107 0.152518 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731052D-01 + MO Center= 3.7D-01, -1.4D+00, -2.8D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316245 6 C pz 32 -0.287066 4 C pz + 14 -0.233440 2 C pz 54 0.229011 6 C pz + 5 0.227009 1 C pz 68 -0.219739 8 O pz + 36 -0.203967 4 C pz 18 -0.162741 2 C pz + 72 -0.160445 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603968D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293055 3 C pz 59 -0.288268 7 C pz + 113 0.245567 13 O pz 14 -0.222338 2 C pz + 27 0.212418 3 C pz 117 0.199981 13 O pz + 5 0.195340 1 C pz 63 -0.174014 7 C pz + 18 -0.169550 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.426238D-02 + MO Center= -4.0D-01, -1.0D+00, -1.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324966 11 C pz 36 0.317887 4 C pz + 32 0.274296 4 C pz 54 0.275312 6 C pz + 68 -0.269908 8 O pz 72 -0.259277 8 O pz + 9 -0.251703 1 C pz 99 0.245446 11 C pz + 59 -0.232285 7 C pz 63 -0.231364 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015214D-02 + MO Center= 7.8D-01, -5.8D-01, 8.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378982 2 C pz 9 0.367533 1 C pz + 27 -0.330319 3 C pz 63 -0.296714 7 C pz + 102 0.296293 12 C px 14 0.285960 2 C pz + 5 0.279153 1 C pz 59 -0.279190 7 C pz + 106 0.261574 12 C px 23 -0.248186 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.891354D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471617 12 C px 106 0.397631 12 C px + 79 -0.334188 9 O px 75 -0.329885 9 O px + 129 0.328635 19 H s 133 -0.265093 21 H s + 27 0.240478 3 C pz 63 0.239197 7 C pz + 15 0.215712 2 C s 9 -0.212315 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915180D-02 + MO Center= -2.7D-01, -1.2D+00, -5.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446728 4 C pz 95 -0.433467 11 C pz + 99 -0.418455 11 C pz 54 0.328364 6 C pz + 27 -0.326255 3 C pz 18 -0.310068 2 C pz + 32 0.288113 4 C pz 72 0.269334 8 O pz + 50 0.259268 6 C pz 68 0.248248 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.926762D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323197 14 H s 87 -0.823245 10 O s + 96 0.506424 11 C s 52 0.441146 6 C px + 88 0.438117 10 O px 42 -0.376697 5 C s + 60 -0.369412 7 C s 129 0.369675 19 H s + 84 0.273250 10 O px 51 -0.271759 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.469516D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965043 18 H s 123 0.822613 16 H s + 33 -0.803271 4 C s 125 0.735004 17 H s + 24 -0.664597 3 C s 42 0.561716 5 C s + 121 0.499128 15 H s 15 -0.474530 2 C s + 114 0.462462 13 O s 6 -0.438517 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111906D-01 + MO Center= 5.7D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115061 5 C s 133 -1.095111 21 H s + 131 -0.986854 20 H s 129 -0.843537 19 H s + 105 -0.635496 12 C s 114 0.456367 13 O s + 125 -0.416870 17 H s 123 -0.396482 16 H s + 119 0.362656 14 H s 127 -0.332232 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283479D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024837 17 H s 133 -0.850260 21 H s + 129 -0.716610 19 H s 45 -0.712264 5 C pz + 24 -0.707438 3 C s 114 -0.582106 13 O s + 131 0.547152 20 H s 42 0.509764 5 C s + 26 0.493114 3 C py 127 0.461404 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407674D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258682 16 H s 24 0.999363 3 C s + 121 -0.944283 15 H s 15 -0.924039 2 C s + 125 -0.835863 17 H s 33 -0.645774 4 C s + 127 0.623890 18 H s 7 -0.588938 1 C px + 6 0.577468 1 C s 129 -0.481356 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509458D-01 + MO Center= 4.5D-01, -8.3D-01, -2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.728938 12 C s 131 -0.586971 20 H s + 33 0.537927 4 C s 127 -0.529484 18 H s + 54 0.515382 6 C pz 9 -0.475991 1 C pz + 44 0.460231 5 C py 121 0.438530 15 H s + 6 -0.428015 1 C s 27 0.416619 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.586411D-01 + MO Center= 6.6D-01, 1.5D+00, 9.5D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319130 20 H s 133 -0.912732 21 H s + 6 -0.713963 1 C s 127 -0.679766 18 H s + 121 0.655795 15 H s 96 0.625402 11 C s + 44 -0.613555 5 C py 45 -0.614275 5 C pz + 43 0.579338 5 C px 15 -0.572172 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674008D-01 + MO Center= 1.7D+00, -6.7D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.421608 18 H s 123 -1.120501 16 H s + 129 1.026976 19 H s 16 0.944309 2 C px + 34 -0.929524 4 C px 33 -0.858428 4 C s + 6 0.822871 1 C s 43 0.807032 5 C px + 133 -0.706364 21 H s 125 -0.681229 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727115D-01 + MO Center= 7.4D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.154217 19 H s 133 -0.952570 21 H s + 43 0.900190 5 C px 123 0.885756 16 H s + 16 -0.680360 2 C px 131 -0.681091 20 H s + 127 -0.657807 18 H s 105 0.618270 12 C s + 125 0.599695 17 H s 44 0.593596 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835724D-01 + MO Center= 1.3D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421892 15 H s 125 -1.141596 17 H s + 15 -1.059061 2 C s 105 0.990886 12 C s + 60 0.976663 7 C s 24 0.915470 3 C s + 26 -0.784197 3 C py 8 0.780268 1 C py + 7 0.693562 1 C px 35 0.675234 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145124D-01 + MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.981235 11 C s 6 1.213436 1 C s + 105 1.127266 12 C s 52 0.877253 6 C px + 121 -0.793270 15 H s 33 -0.775812 4 C s + 51 -0.583794 6 C s 89 0.569716 10 O py + 87 -0.538626 10 O s 60 -0.503174 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.280903D-01 + MO Center= 2.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.947595 12 C s 42 -1.286116 5 C s + 96 -1.048400 11 C s 44 0.991936 5 C py + 24 -0.841358 3 C s 45 -0.705802 5 C pz + 107 0.696409 12 C py 60 -0.650741 7 C s + 51 0.614477 6 C s 15 0.537308 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410398D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146748 7 C s 33 -1.036698 4 C s + 16 0.983948 2 C px 51 -0.984201 6 C s + 26 0.937178 3 C py 125 0.828494 17 H s + 62 -0.732232 7 C py 17 -0.679649 2 C py + 98 -0.647785 11 C py 42 -0.607124 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690695D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.560079 12 C py 42 1.434907 5 C s + 44 -1.011371 5 C py 6 -0.740521 1 C s + 53 -0.735357 6 C py 78 -0.719975 9 O s + 8 -0.678097 1 C py 24 -0.653059 3 C s + 45 0.620369 5 C pz 108 0.605137 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807174D-01 + MO Center= 1.3D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991333 4 C s 6 -1.484563 1 C s + 25 -1.415489 3 C px 96 1.122914 11 C s + 17 1.012851 2 C py 34 -0.982205 4 C px + 69 -0.896960 8 O s 97 -0.869366 11 C px + 51 0.786605 6 C s 7 -0.620679 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122626D-01 + MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.247592 3 C s 108 1.556916 12 C pz + 78 -1.361411 9 O s 7 -1.214828 1 C px + 53 1.165197 6 C py 8 1.139560 1 C py + 26 0.985662 3 C py 34 0.922999 4 C px + 60 -0.867547 7 C s 35 0.803621 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154052D-01 + MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.521750 2 C s 35 -1.588127 4 C py + 24 -1.284184 3 C s 6 1.186072 1 C s + 97 -1.069896 11 C px 61 -0.981771 7 C px + 16 -0.976435 2 C px 52 -0.927610 6 C px + 7 0.907019 1 C px 51 -0.864139 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375879D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.197879 7 C s 108 1.869527 12 C pz + 51 1.609261 6 C s 8 -1.542676 1 C py + 53 -1.493384 6 C py 78 -1.266543 9 O s + 6 -1.119006 1 C s 24 -0.977468 3 C s + 17 -0.920620 2 C py 116 0.891681 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594827D-01 + MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.907795 6 C s 97 -2.023793 11 C px + 33 -1.674086 4 C s 52 -1.482310 6 C px + 17 -1.445528 2 C py 96 -1.414359 11 C s + 61 1.128167 7 C px 53 0.897439 6 C py + 35 -0.682731 4 C py 69 -0.625809 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945218D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267731 1 C s 60 -2.176705 7 C s + 25 1.971028 3 C px 51 1.955625 6 C s + 98 -1.344707 11 C py 35 1.297791 4 C py + 69 -1.291931 8 O s 52 1.279705 6 C px + 61 1.179317 7 C px 15 -1.084344 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924008D-01 + MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.449836 1 C s 53 2.337245 6 C py + 15 -2.291515 2 C s 24 -2.026302 3 C s + 33 2.011238 4 C s 8 1.758158 1 C py + 16 1.701614 2 C px 34 -1.684295 4 C px + 62 -1.674122 7 C py 26 -1.500916 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987554D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.150529 6 C py 6 1.996368 1 C s + 15 -1.830490 2 C s 8 1.679697 1 C py + 24 -1.660379 3 C s 61 1.661358 7 C px + 34 -1.632671 4 C px 33 1.550345 4 C s + 16 1.479314 2 C px 26 -1.303841 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115681D-01 + MO Center= 2.4D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.520494 6 C px 6 -1.322703 1 C s + 33 -1.307620 4 C s 15 1.207886 2 C s + 60 -1.193410 7 C s 7 -1.173635 1 C px + 24 1.171117 3 C s 35 -1.114355 4 C py + 62 1.084610 7 C py 61 0.902906 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02684440 y = -0.01402381 z = 0.08974718 + + moments of inertia (a.u.) + ------------------ + 2475.663378792672 88.566955647952 72.996844958281 + 88.566955647952 1587.562814939926 -41.082789585825 + 72.996844958281 -41.082789585825 3657.120947010328 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679541 -0.325675 -0.325675 1.330891 + 1 0 1 0 0.239327 -0.533621 -0.533621 1.306569 + 1 0 0 1 -0.807854 -3.701339 -3.701339 6.594824 + + 2 2 0 0 -51.864786 -398.684461 -398.684461 745.504137 + 2 1 1 0 -6.371726 26.136598 26.136598 -58.644921 + 2 1 0 1 0.637940 20.804206 20.804206 -40.970472 + 2 0 2 0 -44.629879 -659.041074 -659.041074 1273.452269 + 2 0 1 1 -2.742524 -5.674292 -5.674292 8.606060 + 2 0 0 2 -60.444491 -83.733912 -83.733912 107.023333 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 3.0D-07 energy= -648.495686 mode=accept + new step= 1.00 predicted energy= -648.495686 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32695619 -2.30819594 0.20623019 + 2 C 6.0000 1.99219747 -0.87865329 -0.37353574 + 3 C 6.0000 0.89644290 -2.97133712 0.15590874 + 4 C 6.0000 2.06186485 -2.25345927 -0.14074887 + 5 C 6.0000 0.44228374 3.47731136 -0.27625639 + 6 C 6.0000 -0.42397233 -0.92276219 -0.03518011 + 7 C 6.0000 0.76374184 -0.21803805 -0.31843888 + 8 O 8.0000 -2.79561332 -0.99789357 0.35383913 + 9 O 8.0000 0.38651161 1.84403108 1.54260222 + 10 O 8.0000 -1.89638198 0.97287853 -0.33524824 + 11 C 6.0000 -1.78793187 -0.35461661 0.02665889 + 12 C 6.0000 0.51853916 2.12311981 0.35717439 + 13 O 8.0000 0.78942959 1.15674597 -0.62780945 + 14 H 1.0000 -2.83574281 1.24523997 -0.24865218 + 15 H 1.0000 -1.24241151 -2.84173030 0.43236845 + 16 H 1.0000 2.87841139 -0.29847557 -0.60018213 + 17 H 1.0000 0.94198991 -4.03815706 0.34362521 + 18 H 1.0000 3.02095689 -2.75834731 -0.18521590 + 19 H 1.0000 -0.41840543 3.50544550 -0.95221443 + 20 H 1.0000 0.33324466 4.23857257 0.49617907 + 21 H 1.0000 1.33740954 3.67255038 -0.87401974 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.8017873555 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3308908505 1.3065687184 6.5948242215 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495685839390 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617858 -4.361858 0.389719 -0.000100 0.000078 -0.000258 + 2 C 3.764707 -1.660414 -0.705880 -0.000021 0.000039 -0.000045 + 3 C 1.694031 -5.615013 0.294625 0.000162 0.000049 0.000073 + 4 C 3.896360 -4.258421 -0.265977 -0.000068 -0.000101 0.000042 + 5 C 0.835795 6.571166 -0.522049 0.000033 0.000047 0.000083 + 6 C -0.801192 -1.743768 -0.066481 -0.000130 -0.000190 0.000024 + 7 C 1.443263 -0.412032 -0.601762 0.000075 0.000036 -0.000037 + 8 O -5.282943 -1.885745 0.668659 0.000020 -0.000010 0.000037 + 9 O 0.730401 3.484713 2.915096 0.000039 0.000030 0.000022 + 10 O -3.583642 1.838474 -0.633527 -0.000018 -0.000102 -0.000016 + 11 C -3.378701 -0.670128 0.050378 0.000022 0.000133 0.000054 + 12 C 0.979897 4.012115 0.674962 0.000017 -0.000112 -0.000061 + 13 O 1.491806 2.185933 -1.186388 0.000013 0.000078 0.000081 + 14 H -5.358777 2.353162 -0.469884 0.000007 0.000009 -0.000009 + 15 H -2.347817 -5.370092 0.817058 0.000029 -0.000006 0.000081 + 16 H 5.439409 -0.564037 -1.134180 0.000006 -0.000006 -0.000004 + 17 H 1.780103 -7.631010 0.649357 -0.000036 0.000003 -0.000014 + 18 H 5.708781 -5.212521 -0.350007 0.000000 0.000031 0.000021 + 19 H -0.790672 6.624331 -1.799424 0.000006 -0.000025 -0.000052 + 20 H 0.629741 8.009741 0.937642 -0.000065 0.000001 -0.000019 + 21 H 2.527338 6.940114 -1.651658 0.000009 0.000018 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.95 | + ---------------------------------------- + | WALL | 0.07 | 15.98 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -648.49568584 -9.2D-07 0.00012 0.00003 0.00261 0.00870 2097.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39248 0.00006 + 2 Stretch 1 6 1.40965 -0.00010 + 3 Stretch 1 15 1.08345 -0.00000 + 4 Stretch 2 4 1.39611 0.00003 + 5 Stretch 2 7 1.39590 -0.00003 + 6 Stretch 2 16 1.08321 0.00000 + 7 Stretch 3 4 1.40056 -0.00007 + 8 Stretch 3 17 1.08417 -0.00001 + 9 Stretch 4 18 1.08478 -0.00002 + 10 Stretch 5 12 1.49696 0.00003 + 11 Stretch 5 19 1.09476 0.00003 + 12 Stretch 5 20 1.08998 -0.00001 + 13 Stretch 5 21 1.09393 0.00001 + 14 Stretch 6 7 1.40980 0.00012 + 15 Stretch 6 11 1.47885 -0.00001 + 16 Stretch 7 13 1.40940 0.00003 + 17 Stretch 8 11 1.23947 -0.00000 + 18 Stretch 9 12 1.22497 0.00001 + 19 Stretch 10 11 1.38021 -0.00008 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40622 -0.00006 + 22 Bend 1 3 4 119.64536 0.00002 + 23 Bend 1 3 17 119.95135 -0.00003 + 24 Bend 1 6 7 117.88608 -0.00001 + 25 Bend 1 6 11 115.71501 0.00001 + 26 Bend 2 4 3 119.90326 0.00001 + 27 Bend 2 4 18 119.70997 -0.00002 + 28 Bend 2 7 6 120.84868 -0.00002 + 29 Bend 2 7 13 115.90791 0.00001 + 30 Bend 3 1 6 121.48845 0.00001 + 31 Bend 3 1 15 121.02275 -0.00002 + 32 Bend 3 4 18 120.38579 0.00001 + 33 Bend 4 2 7 120.22274 -0.00001 + 34 Bend 4 2 16 121.43263 -0.00000 + 35 Bend 4 3 17 120.40313 0.00001 + 36 Bend 5 12 9 127.59660 -0.00002 + 37 Bend 5 12 13 109.57833 -0.00000 + 38 Bend 6 1 15 117.48877 0.00001 + 39 Bend 6 7 13 123.16534 0.00001 + 40 Bend 6 11 8 124.15861 -0.00002 + 41 Bend 6 11 10 115.53188 0.00001 + 42 Bend 7 2 16 118.34463 0.00001 + 43 Bend 7 6 11 126.39710 0.00000 + 44 Bend 7 13 12 120.86877 0.00000 + 45 Bend 8 11 10 120.29867 0.00001 + 46 Bend 9 12 13 122.82182 0.00002 + 47 Bend 11 10 14 108.59289 0.00001 + 48 Bend 12 5 19 108.93937 -0.00002 + 49 Bend 12 5 20 109.69623 0.00002 + 50 Bend 12 5 21 110.54800 0.00001 + 51 Bend 19 5 20 109.93592 -0.00000 + 52 Bend 19 5 21 107.53744 -0.00001 + 53 Bend 20 5 21 110.14811 0.00000 + 54 Torsion 1 3 4 2 0.49602 0.00000 + 55 Torsion 1 3 4 18 -179.86548 -0.00000 + 56 Torsion 1 6 7 2 0.78669 -0.00001 + 57 Torsion 1 6 7 13 177.44059 0.00001 + 58 Torsion 1 6 11 8 4.76482 0.00001 + 59 Torsion 1 6 11 10 -174.03641 0.00002 + 60 Torsion 2 4 3 17 -179.65128 -0.00000 + 61 Torsion 2 7 6 11 -178.70033 -0.00002 + 62 Torsion 2 7 13 12 -112.72225 -0.00001 + 63 Torsion 3 1 6 7 -0.62181 0.00002 + 64 Torsion 3 1 6 11 178.91988 0.00003 + 65 Torsion 3 4 2 7 -0.33134 0.00001 + 66 Torsion 3 4 2 16 179.69801 -0.00000 + 67 Torsion 4 2 7 6 -0.32312 -0.00001 + 68 Torsion 4 2 7 13 -177.20939 -0.00003 + 69 Torsion 4 3 1 6 -0.01086 -0.00002 + 70 Torsion 4 3 1 15 179.92223 0.00002 + 71 Torsion 5 12 13 7 -172.85442 0.00003 + 72 Torsion 6 1 3 17 -179.86423 -0.00002 + 73 Torsion 6 7 2 16 179.64843 0.00001 + 74 Torsion 6 7 13 12 70.47127 -0.00002 + 75 Torsion 6 11 10 14 -179.41600 -0.00001 + 76 Torsion 7 2 4 18 -179.97230 0.00002 + 77 Torsion 7 6 1 15 179.44282 -0.00002 + 78 Torsion 7 6 11 8 -175.73844 0.00003 + 79 Torsion 7 6 11 10 5.46033 0.00004 + 80 Torsion 7 13 12 9 7.75535 0.00001 + 81 Torsion 8 11 10 14 1.73289 0.00000 + 82 Torsion 9 12 5 19 -115.32894 -0.00001 + 83 Torsion 9 12 5 20 5.05051 -0.00002 + 84 Torsion 9 12 5 21 126.71169 0.00000 + 85 Torsion 11 6 1 15 -1.01548 -0.00001 + 86 Torsion 11 6 7 13 -2.04643 -0.00000 + 87 Torsion 13 7 2 16 2.76216 -0.00001 + 88 Torsion 13 12 5 19 65.31780 -0.00004 + 89 Torsion 13 12 5 20 -174.30275 -0.00004 + 90 Torsion 13 12 5 21 -52.64157 -0.00002 + 91 Torsion 15 1 3 17 0.06886 0.00003 + 92 Torsion 16 2 4 18 0.05705 0.00000 + 93 Torsion 17 3 4 18 -0.01279 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1981.0 + Time prior to 1st pass: 1981.0 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956680362 -1.43D+03 8.08D-05 6.92D-05 1999.9 + d= 0,ls=0.0,diis 2 -648.4956870850 -1.90D-05 2.23D-05 1.74D-06 2005.7 + d= 0,ls=0.0,diis 3 -648.4956864883 5.97D-07 1.55D-05 8.99D-06 2011.4 + d= 0,ls=0.0,diis 4 -648.4956873996 -9.11D-07 1.14D-06 1.16D-08 2017.2 + + + Total DFT energy = -648.495687399589 + One electron energy = -2428.920238361873 + Coulomb energy = 1087.749905606309 + Exchange-Corr. energy = -86.121786142501 + Nuclear repulsion energy = 778.796431498476 + + Numeric. integr. density = 93.999972657062 + + Total iterative time = 36.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019867D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123313D+00 + MO Center= -1.5D+00, 4.8D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321462 10 O s 83 0.299678 10 O s + 92 0.210088 11 C s 65 0.199822 8 O s + 114 0.194949 13 O s 69 0.184072 8 O s + 110 0.161266 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114039D+00 + MO Center= -5.5D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322767 13 O s 110 0.287125 13 O s + 74 0.214671 9 O s 78 0.209028 9 O s + 101 0.204688 12 C s 87 -0.174274 10 O s + 83 -0.161548 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040207D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353603 13 O s 74 0.350526 9 O s + 78 0.346857 9 O s 110 -0.280171 13 O s + 104 0.216859 12 C pz 73 -0.158720 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030265D+00 + MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377190 8 O s 65 0.351311 8 O s + 87 -0.352297 10 O s 83 -0.297427 10 O s + 94 -0.180428 11 C py 64 -0.160941 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821413D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201839 6 C s 2 0.179630 1 C s + 56 0.172678 7 C s 11 0.169286 2 C s + 20 0.166813 3 C s 29 0.167589 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919902D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226193 4 C s 47 -0.220846 6 C s + 20 0.168120 3 C s 33 0.161216 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861686D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195206 1 C s 11 -0.191806 2 C s + 38 0.180355 5 C s 42 0.161937 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513135D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261600 5 C s 42 0.240360 5 C s + 20 -0.185216 3 C s 11 0.154964 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837661D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207601 11 C s 29 0.192630 4 C s + 96 0.170991 11 C s 84 0.167500 10 O px + 85 -0.162617 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471331D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258220 13 O py 20 -0.174294 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138827D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218961 7 C px 85 -0.176312 10 O py + 48 -0.175151 6 C px 11 0.152757 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914615D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192138 13 O py 85 0.190029 10 O py + 58 0.183356 7 C py 94 -0.176404 11 C py + 48 -0.151088 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319144D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195562 3 C py 94 -0.194076 11 C py + 13 0.184624 2 C py 85 0.183709 10 O py + 124 0.161566 17 H s 6 -0.150840 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100956D-01 + MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210077 8 O s 30 0.195589 4 C px + 57 -0.191507 7 C px 111 -0.171403 13 O px + 4 -0.164995 1 C py 12 0.159139 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990221D-01 + MO Center= 4.8D-01, 2.1D+00, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285881 12 C py 41 0.216729 5 C pz + 76 0.209684 9 O py 40 -0.199703 5 C py + 105 0.173428 12 C s 78 -0.169496 9 O s + 101 0.168878 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863436D-01 + MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203074 4 C px 51 0.163332 6 C s + 97 -0.159140 11 C px 85 -0.157312 10 O py + 126 0.156324 18 H s 102 0.154569 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.730879D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302301 9 O s 77 0.265605 9 O pz + 113 -0.229083 13 O pz 74 0.157429 9 O s + 104 -0.151253 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709939D-01 + MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253090 8 O s 84 0.251466 10 O px + 87 0.213538 10 O s 67 -0.193634 8 O py + 66 -0.186440 8 O px 57 0.177185 7 C px + 21 0.162186 3 C px 12 -0.156398 2 C px + 3 -0.154213 1 C px 31 -0.154871 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603106D-01 + MO Center= -1.8D-01, 9.3D-01, 4.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215094 5 C px 102 0.191940 12 C px + 75 0.164981 9 O px 86 -0.159548 10 O pz + 69 0.156300 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533599D-01 + MO Center= -1.2D+00, 1.0D-01, 2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272574 11 C pz 68 0.255493 8 O pz + 86 0.253239 10 O pz 90 0.161526 10 O pz + 99 0.155349 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501651D-01 + MO Center= 6.0D-01, -8.7D-01, -2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229918 1 C py 12 0.228020 2 C px + 122 0.193067 16 H s 13 0.188066 2 C py + 3 0.174460 1 C px 120 -0.170278 15 H s + 49 -0.168264 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184161D-01 + MO Center= 4.9D-01, 2.7D+00, 2.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327092 5 C pz 130 0.254787 20 H s + 131 0.207728 20 H s 40 0.200406 5 C py + 132 -0.161516 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089242D-01 + MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270097 9 O pz 113 0.196394 13 O pz + 104 -0.192903 12 C pz 22 0.183994 3 C py + 81 0.151265 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038853D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281604 8 O px 84 0.279829 10 O px + 53 -0.178759 6 C py 87 0.178930 10 O s + 85 0.176853 10 O py 97 0.175377 11 C px + 70 0.169971 8 O px 93 -0.156839 11 C px + 51 -0.154815 6 C s 88 0.151552 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933844D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252867 13 O px 39 -0.234454 5 C px + 21 -0.218070 3 C px 30 0.202305 4 C px + 3 0.183719 1 C px 115 0.154657 13 O px + 75 0.151772 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835279D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217095 4 C py 4 0.199867 1 C py + 22 -0.194811 3 C py 13 -0.168254 2 C py + 23 0.164053 3 C pz 124 0.163460 17 H s + 14 0.160904 2 C pz 125 0.151409 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691834D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290224 9 O px 102 0.195796 12 C px + 79 0.183876 9 O px 57 -0.180721 7 C px + 30 -0.171208 4 C px 3 -0.165791 1 C px + 21 0.160436 3 C px 39 -0.152817 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638485D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272525 13 O pz 117 0.187507 13 O pz + 5 -0.185837 1 C pz 32 -0.185415 4 C pz + 112 -0.170680 13 O py 49 -0.157981 6 C py + 77 0.150654 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251412D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417548 10 O pz 68 -0.366959 8 O pz + 90 0.328223 10 O pz 72 -0.258895 8 O pz + 111 0.206720 13 O px 115 0.151155 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144543D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424416 13 O px 75 -0.342253 9 O px + 115 0.314138 13 O px 79 -0.241652 9 O px + 86 -0.208876 10 O pz 90 -0.153559 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885096D-01 + MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.436751 8 O py 71 0.287996 8 O py + 66 -0.277929 8 O px 76 -0.268686 9 O py + 51 0.253491 6 C s 85 0.202935 10 O py + 98 0.199720 11 C py 89 0.195068 10 O py + 80 -0.173309 9 O py 87 -0.174030 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847673D-01 + MO Center= -1.5D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482292 9 O py 80 0.313630 9 O py + 67 0.234892 8 O py 42 -0.201702 5 C s + 114 0.181571 13 O s 71 0.159487 8 O py + 107 0.152770 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731223D-01 + MO Center= 3.7D-01, -1.4D+00, -4.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316412 6 C pz 32 -0.287244 4 C pz + 14 -0.233552 2 C pz 54 0.229138 6 C pz + 5 0.226971 1 C pz 68 -0.219630 8 O pz + 36 -0.204076 4 C pz 18 -0.162797 2 C pz + 72 -0.160386 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604026D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293070 3 C pz 59 -0.288297 7 C pz + 113 0.245557 13 O pz 14 -0.222405 2 C pz + 27 0.212471 3 C pz 117 0.199962 13 O pz + 5 0.195502 1 C pz 63 -0.173973 7 C pz + 18 -0.169662 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.427246D-02 + MO Center= -4.0D-01, -1.0D+00, -2.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325175 11 C pz 36 0.317789 4 C pz + 32 0.274263 4 C pz 54 0.275383 6 C pz + 68 -0.270078 8 O pz 72 -0.259468 8 O pz + 9 -0.251507 1 C pz 99 0.245543 11 C pz + 59 -0.232345 7 C pz 63 -0.231422 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015663D-02 + MO Center= 7.8D-01, -5.8D-01, 8.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378858 2 C pz 9 0.367491 1 C pz + 27 -0.330359 3 C pz 63 -0.296749 7 C pz + 102 0.296177 12 C px 14 0.285914 2 C pz + 5 0.279134 1 C pz 59 -0.279195 7 C pz + 106 0.261421 12 C px 23 -0.248229 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.891167D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471724 12 C px 106 0.397825 12 C px + 79 -0.334292 9 O px 75 -0.329923 9 O px + 129 0.329893 19 H s 133 -0.262872 21 H s + 27 0.240351 3 C pz 63 0.239028 7 C pz + 15 0.215814 2 C s 9 -0.212299 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.914229D-02 + MO Center= -2.7D-01, -1.2D+00, -5.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446893 4 C pz 95 -0.433738 11 C pz + 99 -0.418706 11 C pz 54 0.328313 6 C pz + 27 -0.326423 3 C pz 18 -0.310025 2 C pz + 32 0.288219 4 C pz 72 0.269493 8 O pz + 50 0.259365 6 C pz 68 0.248377 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.923359D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322932 14 H s 87 -0.823208 10 O s + 96 0.506683 11 C s 52 0.441543 6 C px + 88 0.438029 10 O px 42 -0.378003 5 C s + 60 -0.369689 7 C s 129 0.371372 19 H s + 84 0.273215 10 O px 51 -0.271439 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470410D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965067 18 H s 123 0.822732 16 H s + 33 -0.803363 4 C s 125 0.735254 17 H s + 24 -0.664848 3 C s 42 0.561784 5 C s + 121 0.499437 15 H s 15 -0.474477 2 C s + 114 0.462319 13 O s 6 -0.438621 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.112479D-01 + MO Center= 5.7D-01, 2.7D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114407 5 C s 133 -1.090620 21 H s + 131 -0.988602 20 H s 129 -0.845389 19 H s + 105 -0.635170 12 C s 114 0.456802 13 O s + 125 -0.418100 17 H s 123 -0.395714 16 H s + 119 0.363708 14 H s 127 -0.332977 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283757D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024890 17 H s 133 -0.855346 21 H s + 45 -0.712199 5 C pz 129 -0.712990 19 H s + 24 -0.707816 3 C s 114 -0.581599 13 O s + 131 0.544181 20 H s 42 0.512548 5 C s + 26 0.493293 3 C py 127 0.459939 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407906D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259089 16 H s 24 0.999290 3 C s + 121 -0.945464 15 H s 15 -0.924558 2 C s + 125 -0.834825 17 H s 33 -0.647223 4 C s + 127 0.625640 18 H s 7 -0.589627 1 C px + 6 0.578464 1 C s 129 -0.477533 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509588D-01 + MO Center= 4.5D-01, -8.3D-01, -2.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.728579 12 C s 131 -0.586333 20 H s + 33 0.536144 4 C s 127 -0.530481 18 H s + 54 0.515307 6 C pz 9 -0.475597 1 C pz + 44 0.460282 5 C py 121 0.436157 15 H s + 6 -0.427372 1 C s 27 0.416596 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.585592D-01 + MO Center= 6.6D-01, 1.5D+00, 3.7D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.315603 20 H s 133 -0.923622 21 H s + 6 -0.707632 1 C s 127 -0.672237 18 H s + 121 0.651140 15 H s 96 0.625968 11 C s + 45 -0.617909 5 C pz 44 -0.612231 5 C py + 43 0.581857 5 C px 15 -0.572449 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674284D-01 + MO Center= 1.7D+00, -8.9D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.427513 18 H s 123 -1.126663 16 H s + 129 1.023555 19 H s 16 0.947323 2 C px + 34 -0.932948 4 C px 33 -0.862756 4 C s + 6 0.828716 1 C s 43 0.802666 5 C px + 133 -0.699271 21 H s 125 -0.681686 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727451D-01 + MO Center= 7.3D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.154562 19 H s 133 -0.948544 21 H s + 43 0.902081 5 C px 123 0.878785 16 H s + 131 -0.689216 20 H s 16 -0.676900 2 C px + 127 -0.651805 18 H s 105 0.620573 12 C s + 125 0.598147 17 H s 44 0.594936 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835768D-01 + MO Center= 1.2D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.423194 15 H s 125 -1.141196 17 H s + 15 -1.057753 2 C s 105 0.990359 12 C s + 60 0.976900 7 C s 24 0.914742 3 C s + 8 0.780362 1 C py 26 -0.784008 3 C py + 7 0.694291 1 C px 35 0.674615 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144914D-01 + MO Center= -9.2D-01, -1.4D-02, -2.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.982659 11 C s 6 1.214043 1 C s + 105 1.120665 12 C s 52 0.877324 6 C px + 121 -0.792188 15 H s 33 -0.776529 4 C s + 51 -0.584857 6 C s 89 0.570767 10 O py + 87 -0.539467 10 O s 25 0.500259 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.280129D-01 + MO Center= 2.9D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.950972 12 C s 42 -1.286062 5 C s + 96 -1.041309 11 C s 44 0.991921 5 C py + 24 -0.842337 3 C s 45 -0.706668 5 C pz + 107 0.695603 12 C py 60 -0.651533 7 C s + 51 0.611532 6 C s 15 0.539538 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409882D-01 + MO Center= 1.4D-01, -6.9D-01, -7.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146009 7 C s 33 -1.037014 4 C s + 16 0.984130 2 C px 51 -0.984898 6 C s + 26 0.937137 3 C py 125 0.828950 17 H s + 62 -0.731694 7 C py 17 -0.679486 2 C py + 98 -0.648478 11 C py 42 -0.605422 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690384D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.561202 12 C py 42 1.436243 5 C s + 44 -1.012536 5 C py 6 -0.738314 1 C s + 53 -0.734497 6 C py 78 -0.720084 9 O s + 8 -0.676914 1 C py 24 -0.653205 3 C s + 45 0.621199 5 C pz 108 0.604992 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806978D-01 + MO Center= 1.4D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991562 4 C s 6 -1.485272 1 C s + 25 -1.415828 3 C px 96 1.122016 11 C s + 17 1.012745 2 C py 34 -0.982790 4 C px + 69 -0.896747 8 O s 97 -0.869405 11 C px + 51 0.787617 6 C s 7 -0.621075 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122562D-01 + MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.248924 3 C s 108 1.557521 12 C pz + 78 -1.361741 9 O s 7 -1.215831 1 C px + 53 1.164104 6 C py 8 1.137362 1 C py + 26 0.986579 3 C py 34 0.923318 4 C px + 60 -0.864726 7 C s 35 0.805808 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154446D-01 + MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.520915 2 C s 35 -1.586063 4 C py + 24 -1.279946 3 C s 6 1.189571 1 C s + 97 -1.073278 11 C px 16 -0.978061 2 C px + 61 -0.981956 7 C px 52 -0.928009 6 C px + 7 0.904749 1 C px 51 -0.866190 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375420D-01 + MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.199346 7 C s 108 1.868796 12 C pz + 51 1.610358 6 C s 8 -1.541865 1 C py + 53 -1.492200 6 C py 78 -1.266375 9 O s + 6 -1.116969 1 C s 24 -0.982021 3 C s + 17 -0.923831 2 C py 116 0.891375 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594466D-01 + MO Center= -3.5D-01, -6.8D-01, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905256 6 C s 97 -2.023186 11 C px + 33 -1.673711 4 C s 52 -1.481506 6 C px + 17 -1.444831 2 C py 96 -1.412945 11 C s + 61 1.127445 7 C px 53 0.897266 6 C py + 35 -0.682650 4 C py 69 -0.626120 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945233D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266793 1 C s 60 -2.176256 7 C s + 25 1.972230 3 C px 51 1.958673 6 C s + 98 -1.343383 11 C py 35 1.298214 4 C py + 69 -1.291279 8 O s 52 1.279349 6 C px + 61 1.179799 7 C px 15 -1.085387 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.923530D-01 + MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.452031 1 C s 53 2.335297 6 C py + 15 -2.292726 2 C s 24 -2.028143 3 C s + 33 2.013257 4 C s 8 1.756639 1 C py + 16 1.701428 2 C px 34 -1.684507 4 C px + 62 -1.675574 7 C py 26 -1.502181 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987996D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.152712 6 C py 6 1.996773 1 C s + 15 -1.829970 2 C s 8 1.681251 1 C py + 24 -1.659890 3 C s 61 1.664729 7 C px + 34 -1.633528 4 C px 33 1.549540 4 C s + 16 1.479909 2 C px 26 -1.303938 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115917D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.512043 6 C px 6 -1.316660 1 C s + 33 -1.301031 4 C s 15 1.201561 2 C s + 60 -1.189341 7 C s 7 -1.168185 1 C px + 24 1.165102 3 C s 35 -1.108984 4 C py + 62 1.076984 7 C py 61 0.898569 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 3 0 1521 1521 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.97e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02664035 y = -0.01417132 z = 0.08896278 + + moments of inertia (a.u.) + ------------------ + 2475.282048115871 88.423960649830 72.204953122671 + 88.423960649830 1587.765177974737 -41.108302879406 + 72.204953122671 -41.108302879406 3657.179227925191 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678925 -0.334458 -0.334458 1.347842 + 1 0 1 0 0.239439 -0.527393 -0.527393 1.294225 + 1 0 0 1 -0.806512 -3.667969 -3.667969 6.529425 + + 2 2 0 0 -51.866469 -398.768569 -398.768569 745.670669 + 2 1 1 0 -6.379314 26.103282 26.103282 -58.585878 + 2 1 0 1 0.636065 20.590188 20.590188 -40.544312 + 2 0 2 0 -44.634995 -658.970157 -658.970157 1273.305318 + 2 0 1 1 -2.748509 -5.679448 -5.679448 8.610388 + 2 0 0 2 -60.439476 -83.694033 -83.694033 106.948590 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-2.0D-06 hess= 4.4D-07 energy= -648.495687 mode=accept + new step= 1.00 predicted energy= -648.495687 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32693820 -2.30825623 0.20511192 + 2 C 6.0000 1.99238258 -0.87859343 -0.37333840 + 3 C 6.0000 0.89657248 -2.97117325 0.15669666 + 4 C 6.0000 2.06209784 -2.25316509 -0.13941305 + 5 C 6.0000 0.44222986 3.47723817 -0.27582455 + 6 C 6.0000 -0.42401050 -0.92284414 -0.03657944 + 7 C 6.0000 0.76370973 -0.21808069 -0.31934339 + 8 O 8.0000 -2.79605927 -0.99833892 0.35090406 + 9 O 8.0000 0.38735864 1.84313357 1.54240746 + 10 O 8.0000 -1.89626654 0.97344638 -0.33478515 + 11 C 6.0000 -1.78812167 -0.35480775 0.02516098 + 12 C 6.0000 0.51910974 2.12280922 0.35712184 + 13 O 8.0000 0.78960716 1.15676062 -0.62850121 + 14 H 1.0000 -2.83593086 1.24520159 -0.24929963 + 15 H 1.0000 -1.24246339 -2.84158238 0.43156335 + 16 H 1.0000 2.87862044 -0.29853608 -0.60014030 + 17 H 1.0000 0.94214218 -4.03781382 0.34511911 + 18 H 1.0000 3.02146574 -2.75765648 -0.18213763 + 19 H 1.0000 -0.42431986 3.50822586 -0.94420274 + 20 H 1.0000 0.34169349 4.23855583 0.49775122 + 21 H 1.0000 1.33272850 3.66970588 -0.88118687 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7964314985 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3478419929 1.2942253281 6.5294251672 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495687399589 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617824 -4.361972 0.387605 -0.000026 0.000050 -0.000394 + 2 C 3.765057 -1.660301 -0.705507 0.000074 0.000024 -0.000028 + 3 C 1.694276 -5.614703 0.296114 0.000120 0.000007 0.000155 + 4 C 3.896800 -4.257865 -0.263452 -0.000090 -0.000091 0.000028 + 5 C 0.835693 6.571027 -0.521233 0.000058 0.000053 -0.000025 + 6 C -0.801264 -1.743923 -0.069125 -0.000048 -0.000173 0.000005 + 7 C 1.443202 -0.412113 -0.603472 -0.000049 0.000021 -0.000044 + 8 O -5.283786 -1.886587 0.663113 0.000038 0.000029 0.000041 + 9 O 0.732002 3.483017 2.914727 0.000033 0.000019 -0.000002 + 10 O -3.583424 1.839547 -0.632652 0.000010 0.000036 -0.000007 + 11 C -3.379060 -0.670489 0.047547 -0.000076 -0.000016 0.000103 + 12 C 0.980975 4.011528 0.674862 -0.000009 -0.000089 0.000078 + 13 O 1.492141 2.185961 -1.187695 0.000063 0.000070 0.000046 + 14 H -5.359132 2.353090 -0.471108 -0.000013 -0.000007 -0.000031 + 15 H -2.347915 -5.369812 0.815536 0.000023 0.000010 0.000130 + 16 H 5.439804 -0.564151 -1.134101 0.000004 -0.000018 -0.000036 + 17 H 1.780391 -7.630362 0.652181 -0.000043 0.000034 -0.000032 + 18 H 5.709742 -5.211215 -0.344190 0.000003 0.000054 0.000046 + 19 H -0.801848 6.629586 -1.784284 -0.000005 -0.000004 -0.000041 + 20 H 0.645707 8.009709 0.940613 -0.000071 -0.000027 0.000015 + 21 H 2.518492 6.934739 -1.665202 0.000003 0.000020 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.91 | + ---------------------------------------- + | WALL | 0.07 | 15.94 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -648.49568740 -1.6D-06 0.00009 0.00003 0.00410 0.01597 2168.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39240 0.00002 + 2 Stretch 1 6 1.40968 -0.00009 + 3 Stretch 1 15 1.08347 0.00000 + 4 Stretch 2 4 1.39608 0.00001 + 5 Stretch 2 7 1.39600 0.00003 + 6 Stretch 2 16 1.08320 0.00000 + 7 Stretch 3 4 1.40059 -0.00005 + 8 Stretch 3 17 1.08411 -0.00004 + 9 Stretch 4 18 1.08477 -0.00002 + 10 Stretch 5 12 1.49700 0.00006 + 11 Stretch 5 19 1.09480 0.00003 + 12 Stretch 5 20 1.09001 -0.00000 + 13 Stretch 5 21 1.09384 0.00001 + 14 Stretch 6 7 1.40973 0.00008 + 15 Stretch 6 11 1.47894 0.00006 + 16 Stretch 7 13 1.40941 0.00003 + 17 Stretch 8 11 1.23943 -0.00004 + 18 Stretch 9 12 1.22494 -0.00001 + 19 Stretch 10 11 1.38040 0.00004 + 20 Stretch 10 14 0.98190 0.00001 + 21 Stretch 12 13 1.40637 -0.00001 + 22 Bend 1 3 4 119.63746 0.00002 + 23 Bend 1 3 17 119.95470 -0.00003 + 24 Bend 1 6 7 117.88480 -0.00001 + 25 Bend 1 6 11 115.71065 0.00001 + 26 Bend 2 4 3 119.90861 0.00001 + 27 Bend 2 4 18 119.70066 -0.00003 + 28 Bend 2 7 6 120.84713 -0.00003 + 29 Bend 2 7 13 115.90522 0.00001 + 30 Bend 3 1 6 121.49650 0.00004 + 31 Bend 3 1 15 121.02524 -0.00003 + 32 Bend 3 4 18 120.38958 0.00001 + 33 Bend 4 2 7 120.22036 -0.00003 + 34 Bend 4 2 16 121.43171 0.00001 + 35 Bend 4 3 17 120.40762 0.00001 + 36 Bend 5 12 9 127.60193 -0.00000 + 37 Bend 5 12 13 109.57562 -0.00001 + 38 Bend 6 1 15 117.47825 -0.00001 + 39 Bend 6 7 13 123.17147 0.00002 + 40 Bend 6 11 8 124.16894 0.00000 + 41 Bend 6 11 10 115.52765 -0.00000 + 42 Bend 7 2 16 118.34792 0.00002 + 43 Bend 7 6 11 126.40296 0.00000 + 44 Bend 7 13 12 120.85047 -0.00003 + 45 Bend 8 11 10 120.29295 0.00000 + 46 Bend 9 12 13 122.81950 0.00002 + 47 Bend 11 10 14 108.57709 0.00000 + 48 Bend 12 5 19 108.92818 -0.00000 + 49 Bend 12 5 20 109.66987 -0.00002 + 50 Bend 12 5 21 110.57193 0.00002 + 51 Bend 19 5 20 109.90699 -0.00000 + 52 Bend 19 5 21 107.54903 -0.00001 + 53 Bend 20 5 21 110.17905 0.00001 + 54 Torsion 1 3 4 2 0.50505 0.00001 + 55 Torsion 1 3 4 18 -179.88514 -0.00000 + 56 Torsion 1 6 7 2 0.76860 -0.00001 + 57 Torsion 1 6 7 13 177.46293 0.00002 + 58 Torsion 1 6 11 8 4.67577 0.00001 + 59 Torsion 1 6 11 10 -174.14683 0.00001 + 60 Torsion 2 4 3 17 -179.66149 -0.00000 + 61 Torsion 2 7 6 11 -178.75028 -0.00003 + 62 Torsion 2 7 13 12 -112.64779 -0.00001 + 63 Torsion 3 1 6 7 -0.56532 0.00004 + 64 Torsion 3 1 6 11 179.00490 0.00006 + 65 Torsion 3 4 2 7 -0.30270 0.00002 + 66 Torsion 3 4 2 16 179.73373 0.00000 + 67 Torsion 4 2 7 6 -0.34698 -0.00001 + 68 Torsion 4 2 7 13 -177.27116 -0.00004 + 69 Torsion 4 3 1 6 -0.06336 -0.00003 + 70 Torsion 4 3 1 15 179.97222 0.00004 + 71 Torsion 5 12 13 7 -172.82783 0.00003 + 72 Torsion 6 1 3 17 -179.89758 -0.00003 + 73 Torsion 6 7 2 16 179.61770 0.00000 + 74 Torsion 6 7 13 12 70.50712 -0.00003 + 75 Torsion 6 11 10 14 -179.47532 -0.00002 + 76 Torsion 7 2 4 18 -179.91522 0.00003 + 77 Torsion 7 6 1 15 179.40032 -0.00003 + 78 Torsion 7 6 11 8 -175.79621 0.00003 + 79 Torsion 7 6 11 10 5.38119 0.00003 + 80 Torsion 7 13 12 9 7.75311 0.00001 + 81 Torsion 8 11 10 14 1.65289 -0.00001 + 82 Torsion 9 12 5 19 -114.78212 -0.00000 + 83 Torsion 9 12 5 20 5.53906 -0.00002 + 84 Torsion 9 12 5 21 127.23711 -0.00000 + 85 Torsion 11 6 1 15 -1.02947 -0.00001 + 86 Torsion 11 6 7 13 -2.05595 -0.00001 + 87 Torsion 13 7 2 16 2.69352 -0.00003 + 88 Torsion 13 12 5 19 65.83410 -0.00002 + 89 Torsion 13 12 5 20 -173.84473 -0.00004 + 90 Torsion 13 12 5 21 -52.14667 -0.00002 + 91 Torsion 15 1 3 17 0.13799 0.00004 + 92 Torsion 16 2 4 18 0.12121 0.00001 + 93 Torsion 17 3 4 18 -0.05167 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2048.7 + Time prior to 1st pass: 2048.7 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956175940 -1.43D+03 1.58D-04 2.61D-04 2067.4 + d= 0,ls=0.0,diis 2 -648.4956884071 -7.08D-05 2.26D-05 2.74D-06 2073.2 + d= 0,ls=0.0,diis 3 -648.4956890171 -6.10D-07 1.04D-05 1.67D-06 2078.9 + d= 0,ls=0.0,diis 4 -648.4956891217 -1.05D-07 4.34D-06 6.32D-07 2084.7 + + + Total DFT energy = -648.495689121666 + One electron energy = -2428.806070025462 + Coulomb energy = 1087.692596999596 + Exchange-Corr. energy = -86.121702487844 + Nuclear repulsion energy = 778.739486392043 + + Numeric. integr. density = 93.999971629939 + + Total iterative time = 36.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019868D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123280D+00 + MO Center= -1.5D+00, 4.8D-01, -3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321781 10 O s 83 0.299974 10 O s + 92 0.210418 11 C s 65 0.200273 8 O s + 114 0.194153 13 O s 69 0.184484 8 O s + 110 0.160555 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113998D+00 + MO Center= -4.9D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.323143 13 O s 110 0.287454 13 O s + 74 0.215027 9 O s 78 0.209395 9 O s + 101 0.204958 12 C s 87 -0.173419 10 O s + 83 -0.160720 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040173D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353587 13 O s 74 0.350462 9 O s + 78 0.346774 9 O s 110 -0.280190 13 O s + 104 0.216898 12 C pz 73 -0.158688 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030266D+00 + MO Center= -2.3D+00, -2.0D-01, 5.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377078 8 O s 65 0.351172 8 O s + 87 -0.352458 10 O s 83 -0.297567 10 O s + 94 -0.180746 11 C py 64 -0.160879 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821447D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201826 6 C s 2 0.179619 1 C s + 56 0.172642 7 C s 11 0.169296 2 C s + 20 0.166827 3 C s 29 0.167611 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919955D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226265 4 C s 47 -0.221066 6 C s + 20 0.167977 3 C s 33 0.161272 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861415D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195181 1 C s 11 -0.191718 2 C s + 38 0.180584 5 C s 42 0.162143 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513229D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261595 5 C s 42 0.240333 5 C s + 20 -0.185227 3 C s 11 0.154975 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837314D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207651 11 C s 29 0.192658 4 C s + 96 0.171067 11 C s 84 0.167481 10 O px + 85 -0.162511 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471274D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258147 13 O py 20 -0.174243 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138522D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218904 7 C px 85 -0.176408 10 O py + 48 -0.175095 6 C px 11 0.152643 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914515D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192237 13 O py 85 0.190068 10 O py + 58 0.183329 7 C py 94 -0.176414 11 C py + 48 -0.151005 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319235D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195511 3 C py 94 -0.194288 11 C py + 13 0.184691 2 C py 85 0.183755 10 O py + 124 0.161563 17 H s 6 -0.150841 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100894D-01 + MO Center= 2.8D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210251 8 O s 30 0.195577 4 C px + 57 -0.191476 7 C px 111 -0.171172 13 O px + 4 -0.164875 1 C py 12 0.159140 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989868D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285961 12 C py 41 0.216886 5 C pz + 76 0.209742 9 O py 40 -0.199595 5 C py + 105 0.173359 12 C s 78 -0.169474 9 O s + 101 0.168815 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863246D-01 + MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203362 4 C px 51 0.163596 6 C s + 97 -0.159297 11 C px 85 -0.157618 10 O py + 126 0.156559 18 H s 102 0.154263 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731100D-01 + MO Center= 4.0D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301968 9 O s 77 0.265299 9 O pz + 113 -0.230314 13 O pz 74 0.157113 9 O s + 104 -0.150684 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.710189D-01 + MO Center= -9.7D-01, -7.6D-01, 3.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254283 8 O s 84 0.251238 10 O px + 87 0.213165 10 O s 67 -0.193891 8 O py + 66 -0.188783 8 O px 57 0.175234 7 C px + 21 0.162133 3 C px 31 -0.156876 4 C py + 3 -0.154420 1 C px 12 -0.154731 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.602843D-01 + MO Center= -1.8D-01, 9.4D-01, 5.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215825 5 C px 102 0.192661 12 C px + 75 0.165134 9 O px 86 -0.158409 10 O pz + 69 0.157166 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533830D-01 + MO Center= -1.2D+00, 1.0D-01, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.274238 11 C pz 68 0.255379 8 O pz + 86 0.254447 10 O pz 90 0.162257 10 O pz + 99 0.155907 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501604D-01 + MO Center= 6.0D-01, -8.8D-01, -2.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230067 1 C py 12 0.228178 2 C px + 122 0.193210 16 H s 13 0.188364 2 C py + 3 0.174708 1 C px 120 -0.170370 15 H s + 49 -0.168198 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183667D-01 + MO Center= 4.9D-01, 2.7D+00, 2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327553 5 C pz 130 0.254234 20 H s + 131 0.207304 20 H s 40 0.200385 5 C py + 132 -0.163070 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089467D-01 + MO Center= 4.6D-01, 3.3D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270433 9 O pz 113 0.196052 13 O pz + 104 -0.193264 12 C pz 22 0.184085 3 C py + 81 0.151445 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039071D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281600 8 O px 84 0.279951 10 O px + 53 -0.178813 6 C py 87 0.179055 10 O s + 85 0.177220 10 O py 97 0.175226 11 C px + 70 0.169970 8 O px 93 -0.157257 11 C px + 51 -0.154776 6 C s 88 0.151608 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933811D-01 + MO Center= 7.2D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252701 13 O px 39 -0.234585 5 C px + 21 -0.218305 3 C px 30 0.202495 4 C px + 3 0.183991 1 C px 115 0.154569 13 O px + 75 0.151575 9 O px 128 0.150300 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834950D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217057 4 C py 4 0.199843 1 C py + 22 -0.194349 3 C py 13 -0.167786 2 C py + 23 0.164422 3 C pz 124 0.163242 17 H s + 14 0.161326 2 C pz 125 0.151218 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.692000D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290561 9 O px 102 0.196171 12 C px + 79 0.184064 9 O px 57 -0.180637 7 C px + 30 -0.171031 4 C px 3 -0.165600 1 C px + 21 0.160313 3 C px 39 -0.152871 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638543D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272371 13 O pz 117 0.187437 13 O pz + 5 -0.185858 1 C pz 32 -0.185407 4 C pz + 112 -0.170660 13 O py 49 -0.157996 6 C py + 77 0.150320 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251515D-01 + MO Center= -1.7D+00, 1.7D-01, -5.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.419312 10 O pz 68 -0.367613 8 O pz + 90 0.329558 10 O pz 72 -0.259374 8 O pz + 111 0.205183 13 O px 115 0.150107 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.143408D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.425905 13 O px 75 -0.342542 9 O px + 115 0.315265 13 O px 79 -0.241952 9 O px + 86 -0.207706 10 O pz 90 -0.152605 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885246D-01 + MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437080 8 O py 71 0.288237 8 O py + 66 -0.278108 8 O px 76 -0.268218 9 O py + 51 0.253428 6 C s 85 0.203488 10 O py + 98 0.199929 11 C py 89 0.195557 10 O py + 87 -0.174008 10 O s 70 -0.172191 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.847570D-01 + MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482821 9 O py 80 0.313918 9 O py + 67 0.234788 8 O py 42 -0.201821 5 C s + 114 0.181966 13 O s 71 0.159342 8 O py + 107 0.152959 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731611D-01 + MO Center= 3.7D-01, -1.4D+00, -7.0D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316710 6 C pz 32 -0.287602 4 C pz + 14 -0.234068 2 C pz 54 0.229526 6 C pz + 5 0.227234 1 C pz 68 -0.219730 8 O pz + 36 -0.204317 4 C pz 18 -0.163146 2 C pz + 72 -0.160521 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604540D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293072 3 C pz 59 -0.288274 7 C pz + 113 0.245577 13 O pz 14 -0.222284 2 C pz + 27 0.212486 3 C pz 117 0.200022 13 O pz + 5 0.195643 1 C pz 63 -0.173918 7 C pz + 18 -0.169605 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.430029D-02 + MO Center= -4.0D-01, -1.0D+00, -4.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325734 11 C pz 36 0.317775 4 C pz + 54 0.275803 6 C pz 32 0.274331 4 C pz + 68 -0.270578 8 O pz 72 -0.260010 8 O pz + 9 -0.251307 1 C pz 99 0.245671 11 C pz + 59 -0.232391 7 C pz 63 -0.231281 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.013559D-02 + MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378844 2 C pz 9 0.367708 1 C pz + 27 -0.330961 3 C pz 63 -0.297367 7 C pz + 102 0.295223 12 C px 14 0.285982 2 C pz + 5 0.279280 1 C pz 59 -0.279738 7 C pz + 106 0.260535 12 C px 23 -0.248678 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.944419D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.472777 12 C px 106 0.398766 12 C px + 79 -0.335053 9 O px 75 -0.330608 9 O px + 129 0.331374 19 H s 133 -0.260709 21 H s + 27 0.239431 3 C pz 63 0.238079 7 C pz + 15 0.215938 2 C s 9 -0.211810 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916171D-02 + MO Center= -2.7D-01, -1.2D+00, -7.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447418 4 C pz 95 -0.434764 11 C pz + 99 -0.419680 11 C pz 27 -0.326880 3 C pz + 54 0.327707 6 C pz 18 -0.310064 2 C pz + 32 0.288478 4 C pz 72 0.270022 8 O pz + 50 0.259439 6 C pz 68 0.248801 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.918893D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322877 14 H s 87 -0.823283 10 O s + 96 0.507064 11 C s 52 0.442203 6 C px + 88 0.438031 10 O px 42 -0.379109 5 C s + 129 0.373150 19 H s 60 -0.370588 7 C s + 84 0.273236 10 O px 51 -0.271222 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470676D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965247 18 H s 123 0.823215 16 H s + 33 -0.803578 4 C s 125 0.735527 17 H s + 24 -0.665012 3 C s 42 0.561454 5 C s + 121 0.499358 15 H s 15 -0.474561 2 C s + 114 0.462070 13 O s 6 -0.438537 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.112922D-01 + MO Center= 5.6D-01, 2.7D+00, -3.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.113994 5 C s 133 -1.085562 21 H s + 131 -0.990377 20 H s 129 -0.847999 19 H s + 105 -0.635334 12 C s 114 0.457284 13 O s + 125 -0.418848 17 H s 123 -0.395185 16 H s + 119 0.364825 14 H s 127 -0.333373 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283817D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024963 17 H s 133 -0.860992 21 H s + 24 -0.708906 3 C s 45 -0.712159 5 C pz + 129 -0.708005 19 H s 114 -0.580686 13 O s + 131 0.541119 20 H s 42 0.514736 5 C s + 26 0.493341 3 C py 127 0.458730 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408330D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.260136 16 H s 24 0.999601 3 C s + 121 -0.947093 15 H s 15 -0.925416 2 C s + 125 -0.834281 17 H s 33 -0.649121 4 C s + 127 0.628117 18 H s 7 -0.590239 1 C px + 6 0.580559 1 C s 16 -0.475243 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509663D-01 + MO Center= 4.5D-01, -8.3D-01, -2.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.729095 12 C s 131 -0.585042 20 H s + 33 0.531612 4 C s 127 -0.527927 18 H s + 54 0.515788 6 C pz 9 -0.475446 1 C pz + 44 0.460338 5 C py 121 0.430777 15 H s + 6 -0.422502 1 C s 27 0.417348 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.584653D-01 + MO Center= 6.6D-01, 1.5D+00, -3.2D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.311392 20 H s 133 -0.934943 21 H s + 6 -0.701196 1 C s 127 -0.663628 18 H s + 121 0.646674 15 H s 96 0.626979 11 C s + 45 -0.623190 5 C pz 44 -0.611471 5 C py + 43 0.581876 5 C px 15 -0.572266 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674326D-01 + MO Center= 1.8D+00, -1.2D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.436412 18 H s 123 -1.134185 16 H s + 129 1.017259 19 H s 16 0.951826 2 C px + 34 -0.938107 4 C px 33 -0.869892 4 C s + 6 0.836378 1 C s 43 0.796118 5 C px + 133 -0.689067 21 H s 125 -0.684873 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727825D-01 + MO Center= 7.1D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.156859 19 H s 133 -0.946264 21 H s + 43 0.907352 5 C px 123 0.868095 16 H s + 131 -0.698497 20 H s 16 -0.669863 2 C px + 127 -0.642134 18 H s 105 0.623423 12 C s + 44 0.595863 5 C py 125 0.594366 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.835932D-01 + MO Center= 9.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.426564 15 H s 125 -1.139996 17 H s + 15 -1.055862 2 C s 105 0.987666 12 C s + 60 0.978786 7 C s 24 0.913287 3 C s + 8 0.780784 1 C py 26 -0.783463 3 C py + 7 0.696200 1 C px 35 0.674059 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145229D-01 + MO Center= -9.3D-01, -1.6D-02, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.986777 11 C s 6 1.214897 1 C s + 105 1.110169 12 C s 52 0.876980 6 C px + 121 -0.789094 15 H s 33 -0.778306 4 C s + 51 -0.588016 6 C s 89 0.573129 10 O py + 87 -0.541193 10 O s 25 0.500786 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279475D-01 + MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.958369 12 C s 42 -1.287725 5 C s + 96 -1.027833 11 C s 44 0.993834 5 C py + 24 -0.843502 3 C s 45 -0.709163 5 C pz + 107 0.696072 12 C py 60 -0.647286 7 C s + 51 0.603435 6 C s 15 0.543262 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409085D-01 + MO Center= 1.4D-01, -7.0D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146634 7 C s 33 -1.039154 4 C s + 16 0.984791 2 C px 51 -0.986874 6 C s + 26 0.938369 3 C py 125 0.830026 17 H s + 62 -0.730681 7 C py 17 -0.680192 2 C py + 98 -0.650535 11 C py 42 -0.599914 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689953D-01 + MO Center= 4.0D-01, 1.2D+00, 8.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.561893 12 C py 42 1.437920 5 C s + 44 -1.013773 5 C py 6 -0.736748 1 C s + 53 -0.734666 6 C py 78 -0.719940 9 O s + 8 -0.675629 1 C py 24 -0.655678 3 C s + 45 0.621984 5 C pz 108 0.604916 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806728D-01 + MO Center= 1.4D-02, -1.2D+00, 4.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.990823 4 C s 6 -1.484622 1 C s + 25 -1.414826 3 C px 96 1.121542 11 C s + 17 1.011673 2 C py 34 -0.983502 4 C px + 69 -0.895863 8 O s 97 -0.868853 11 C px + 51 0.789325 6 C s 7 -0.620864 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122376D-01 + MO Center= 5.4D-01, -2.7D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.257207 3 C s 108 1.554566 12 C pz + 78 -1.358603 9 O s 7 -1.223760 1 C px + 53 1.156449 6 C py 8 1.128470 1 C py + 26 0.990674 3 C py 34 0.922067 4 C px + 60 -0.858664 7 C s 35 0.819526 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.155456D-01 + MO Center= 7.9D-01, -1.2D+00, -3.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.517083 2 C s 35 -1.578663 4 C py + 24 -1.257990 3 C s 6 1.195829 1 C s + 97 -1.083815 11 C px 16 -0.982175 2 C px + 61 -0.982869 7 C px 52 -0.930432 6 C px + 7 0.892524 1 C px 51 -0.874788 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.374711D-01 + MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.202190 7 C s 108 1.870136 12 C pz + 51 1.605664 6 C s 8 -1.538760 1 C py + 53 -1.490913 6 C py 78 -1.267446 9 O s + 6 -1.111506 1 C s 24 -0.990436 3 C s + 17 -0.927140 2 C py 116 0.891845 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594602D-01 + MO Center= -3.5D-01, -6.8D-01, -7.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904180 6 C s 97 -2.021451 11 C px + 33 -1.673354 4 C s 52 -1.480821 6 C px + 17 -1.443728 2 C py 96 -1.412525 11 C s + 61 1.127103 7 C px 53 0.895087 6 C py + 35 -0.681447 4 C py 98 0.627659 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.944910D-01 + MO Center= 1.8D-01, -1.1D+00, -3.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266855 1 C s 60 -2.177352 7 C s + 25 1.974644 3 C px 51 1.962828 6 C s + 98 -1.343948 11 C py 35 1.297740 4 C py + 69 -1.290704 8 O s 52 1.278358 6 C px + 61 1.180377 7 C px 15 -1.084885 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.922565D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.454750 1 C s 53 2.334188 6 C py + 15 -2.295020 2 C s 24 -2.029884 3 C s + 33 2.014328 4 C s 8 1.754877 1 C py + 16 1.701409 2 C px 34 -1.684763 4 C px + 62 -1.675662 7 C py 26 -1.503696 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988405D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.153469 6 C py 6 1.995305 1 C s + 15 -1.828606 2 C s 8 1.680749 1 C py + 61 1.668388 7 C px 24 -1.658029 3 C s + 34 -1.632233 4 C px 33 1.546456 4 C s + 16 1.479351 2 C px 26 -1.303333 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116319D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.501904 6 C px 6 -1.315406 1 C s + 33 -1.296945 4 C s 15 1.198956 2 C s + 60 -1.185829 7 C s 7 -1.163113 1 C px + 24 1.161776 3 C s 35 -1.103694 4 C py + 62 1.068755 7 C py 61 0.889808 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 3 0 1518 1518 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.96e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02642349 y = -0.01455980 z = 0.08770354 + + moments of inertia (a.u.) + ------------------ + 2475.166311874762 86.863442401645 70.033300243014 + 86.863442401645 1588.435804204363 -41.379799449916 + 70.033300243014 -41.379799449916 3658.501811237720 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.676853 -0.344649 -0.344649 1.366152 + 1 0 1 0 0.239401 -0.511074 -0.511074 1.261548 + 1 0 0 1 -0.803101 -3.613599 -3.613599 6.424097 + + 2 2 0 0 -51.871009 -399.042129 -399.042129 746.213248 + 2 1 1 0 -6.399702 25.697471 25.697471 -57.794645 + 2 1 0 1 0.605346 20.012420 20.012420 -39.419495 + 2 0 2 0 -44.647687 -659.038184 -659.038184 1273.428681 + 2 0 1 1 -2.767153 -5.747698 -5.747698 8.728242 + 2 0 0 2 -60.428339 -83.578467 -83.578467 106.728595 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-2.7D-06 hess= 9.4D-07 energy= -648.495689 mode=accept + new step= 1.00 predicted energy= -648.495689 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32713012 -2.30874886 0.20390865 + 2 C 6.0000 1.99197477 -0.87791843 -0.37222087 + 3 C 6.0000 0.89677703 -2.97085823 0.15793373 + 4 C 6.0000 2.06227093 -2.25215896 -0.13705247 + 5 C 6.0000 0.44284974 3.47742047 -0.27570931 + 6 C 6.0000 -0.42468555 -0.92333567 -0.03835002 + 7 C 6.0000 0.76277801 -0.21805034 -0.32010011 + 8 O 8.0000 -2.79781852 -1.00127393 0.34245601 + 9 O 8.0000 0.39297235 1.84305654 1.54250159 + 10 O 8.0000 -1.89687352 0.97406146 -0.33148323 + 11 C 6.0000 -1.78920624 -0.35608419 0.02211305 + 12 C 6.0000 0.52111116 2.12289653 0.35684556 + 13 O 8.0000 0.78795251 1.15666195 -0.62982287 + 14 H 1.0000 -2.83718171 1.24438484 -0.24819400 + 15 H 1.0000 -1.24275112 -2.84224201 0.42970898 + 16 H 1.0000 2.87801233 -0.29763612 -0.59909943 + 17 H 1.0000 0.94293410 -4.03732536 0.34701334 + 18 H 1.0000 3.02209235 -2.75594715 -0.17752430 + 19 H 1.0000 -0.43193256 3.51232723 -0.93309511 + 20 H 1.0000 0.35476449 4.23916191 0.49904404 + 21 H 1.0000 1.32669766 3.66583720 -0.89178899 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7394863920 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3661518896 1.2615483207 6.4240965824 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495689121666 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618186 -4.362903 0.385331 0.000066 -0.000048 -0.000449 + 2 C 3.764286 -1.659025 -0.703395 0.000123 -0.000018 0.000021 + 3 C 1.694663 -5.614108 0.298451 0.000037 -0.000031 0.000216 + 4 C 3.897127 -4.255963 -0.258992 -0.000070 -0.000017 -0.000016 + 5 C 0.836865 6.571372 -0.521015 0.000072 0.000020 -0.000168 + 6 C -0.802539 -1.744851 -0.072471 0.000048 -0.000058 -0.000043 + 7 C 1.441441 -0.412055 -0.604901 -0.000143 0.000013 -0.000058 + 8 O -5.287110 -1.892133 0.647148 0.000033 0.000044 0.000053 + 9 O 0.742610 3.482872 2.914905 0.000042 -0.000003 0.000052 + 10 O -3.584571 1.840709 -0.626412 0.000044 0.000142 0.000017 + 11 C -3.381110 -0.672902 0.041788 -0.000110 -0.000120 0.000102 + 12 C 0.984757 4.011693 0.674340 -0.000059 -0.000004 0.000106 + 13 O 1.489014 2.185774 -1.190193 0.000085 0.000015 0.000031 + 14 H -5.361496 2.351546 -0.469019 -0.000036 -0.000031 -0.000052 + 15 H -2.348459 -5.371059 0.812032 -0.000001 0.000021 0.000161 + 16 H 5.438655 -0.562451 -1.132134 -0.000021 -0.000040 -0.000072 + 17 H 1.781887 -7.629439 0.655760 -0.000034 0.000049 -0.000051 + 18 H 5.710926 -5.207985 -0.335472 -0.000003 0.000063 0.000077 + 19 H -0.816234 6.637336 -1.763294 -0.000008 0.000023 -0.000000 + 20 H 0.670408 8.010854 0.943056 -0.000062 -0.000038 0.000048 + 21 H 2.507095 6.927428 -1.685237 -0.000002 0.000020 0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 16.00 | + ---------------------------------------- + | WALL | 0.07 | 16.19 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -648.49568912 -1.7D-06 0.00012 0.00003 0.00647 0.02472 2237.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39228 -0.00004 + 2 Stretch 1 6 1.40981 -0.00001 + 3 Stretch 1 15 1.08350 0.00002 + 4 Stretch 2 4 1.39599 -0.00003 + 5 Stretch 2 7 1.39609 0.00006 + 6 Stretch 2 16 1.08317 -0.00002 + 7 Stretch 3 4 1.40069 -0.00002 + 8 Stretch 3 17 1.08408 -0.00006 + 9 Stretch 4 18 1.08476 -0.00004 + 10 Stretch 5 12 1.49699 0.00006 + 11 Stretch 5 19 1.09481 0.00001 + 12 Stretch 5 20 1.09007 0.00001 + 13 Stretch 5 21 1.09373 -0.00001 + 14 Stretch 6 7 1.40957 -0.00001 + 15 Stretch 6 11 1.47897 0.00008 + 16 Stretch 7 13 1.40940 0.00001 + 17 Stretch 8 11 1.23943 -0.00004 + 18 Stretch 9 12 1.22495 0.00005 + 19 Stretch 10 11 1.38055 0.00012 + 20 Stretch 10 14 0.98193 0.00002 + 21 Stretch 12 13 1.40653 0.00006 + 22 Bend 1 3 4 119.63040 -0.00000 + 23 Bend 1 3 17 119.96681 -0.00001 + 24 Bend 1 6 7 117.88830 -0.00001 + 25 Bend 1 6 11 115.70417 0.00000 + 26 Bend 2 4 3 119.91331 0.00002 + 27 Bend 2 4 18 119.70014 -0.00003 + 28 Bend 2 7 6 120.84325 -0.00003 + 29 Bend 2 7 13 115.91850 0.00000 + 30 Bend 3 1 6 121.49879 0.00004 + 31 Bend 3 1 15 121.03696 -0.00002 + 32 Bend 3 4 18 120.38525 0.00001 + 33 Bend 4 2 7 120.22109 -0.00002 + 34 Bend 4 2 16 121.43108 0.00000 + 35 Bend 4 3 17 120.40254 0.00002 + 36 Bend 5 12 9 127.60644 0.00001 + 37 Bend 5 12 13 109.57788 -0.00002 + 38 Bend 6 1 15 117.46419 -0.00002 + 39 Bend 6 7 13 123.16253 0.00003 + 40 Bend 6 11 8 124.17406 0.00001 + 41 Bend 6 11 10 115.53267 -0.00001 + 42 Bend 7 2 16 118.34779 0.00002 + 43 Bend 7 6 11 126.40603 0.00001 + 44 Bend 7 13 12 120.83133 -0.00002 + 45 Bend 8 11 10 120.28374 -0.00000 + 46 Bend 9 12 13 122.81280 0.00001 + 47 Bend 11 10 14 108.55437 -0.00002 + 48 Bend 12 5 19 108.92582 0.00002 + 49 Bend 12 5 20 109.64541 -0.00006 + 50 Bend 12 5 21 110.58791 0.00002 + 51 Bend 19 5 20 109.87189 -0.00000 + 52 Bend 19 5 21 107.57635 -0.00000 + 53 Bend 20 5 21 110.19798 0.00002 + 54 Torsion 1 3 4 2 0.50633 0.00001 + 55 Torsion 1 3 4 18 -179.90819 -0.00001 + 56 Torsion 1 6 7 2 0.74876 -0.00001 + 57 Torsion 1 6 7 13 177.45372 0.00002 + 58 Torsion 1 6 11 8 4.39643 0.00001 + 59 Torsion 1 6 11 10 -174.47959 0.00000 + 60 Torsion 2 4 3 17 -179.67873 -0.00000 + 61 Torsion 2 7 6 11 -178.78319 -0.00004 + 62 Torsion 2 7 13 12 -112.36806 0.00001 + 63 Torsion 3 1 6 7 -0.51788 0.00004 + 64 Torsion 3 1 6 11 179.06405 0.00007 + 65 Torsion 3 4 2 7 -0.27695 0.00002 + 66 Torsion 3 4 2 16 179.79283 0.00001 + 67 Torsion 4 2 7 6 -0.36316 -0.00002 + 68 Torsion 4 2 7 13 -177.29657 -0.00005 + 69 Torsion 4 3 1 6 -0.10201 -0.00004 + 70 Torsion 4 3 1 15 179.99107 0.00004 + 71 Torsion 5 12 13 7 -172.85320 0.00002 + 72 Torsion 6 1 3 17 -179.91777 -0.00003 + 73 Torsion 6 7 2 16 179.56919 -0.00001 + 74 Torsion 6 7 13 12 70.77720 -0.00003 + 75 Torsion 6 11 10 14 -179.53086 -0.00003 + 76 Torsion 7 2 4 18 -179.86529 0.00004 + 77 Torsion 7 6 1 15 179.39224 -0.00004 + 78 Torsion 7 6 11 8 -176.06270 0.00003 + 79 Torsion 7 6 11 10 5.06128 0.00003 + 80 Torsion 7 13 12 9 7.72120 0.00001 + 81 Torsion 8 11 10 14 1.54599 -0.00003 + 82 Torsion 9 12 5 19 -114.18092 0.00001 + 83 Torsion 9 12 5 20 6.08107 -0.00002 + 84 Torsion 9 12 5 21 127.79703 -0.00002 + 85 Torsion 11 6 1 15 -1.02584 -0.00002 + 86 Torsion 11 6 7 13 -2.07822 -0.00000 + 87 Torsion 13 7 2 16 2.63578 -0.00004 + 88 Torsion 13 12 5 19 66.42844 0.00000 + 89 Torsion 13 12 5 20 -173.30957 -0.00003 + 90 Torsion 13 12 5 21 -51.59361 -0.00002 + 91 Torsion 15 1 3 17 0.17532 0.00005 + 92 Torsion 16 2 4 18 0.20448 0.00002 + 93 Torsion 17 3 4 18 -0.09324 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2116.4 + Time prior to 1st pass: 2116.4 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956115569 -1.43D+03 1.67D-04 2.93D-04 2135.2 + d= 0,ls=0.0,diis 2 -648.4956904913 -7.89D-05 2.21D-05 2.83D-06 2141.0 + d= 0,ls=0.0,diis 3 -648.4956912660 -7.75D-07 8.61D-06 4.45D-07 2146.7 + + + Total DFT energy = -648.495691266020 + One electron energy = -2428.737511106732 + Coulomb energy = 1087.659072981412 + Exchange-Corr. energy = -86.121605020582 + Nuclear repulsion energy = 778.704351879882 + + Numeric. integr. density = 93.999970620946 + + Total iterative time = 30.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019863D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123267D+00 + MO Center= -1.5D+00, 4.8D-01, -3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.322121 10 O s 83 0.300273 10 O s + 92 0.210736 11 C s 65 0.200707 8 O s + 114 0.193305 13 O s 69 0.184872 8 O s + 110 0.159799 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113969D+00 + MO Center= -4.3D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.323415 13 O s 110 0.287684 13 O s + 74 0.215476 9 O s 78 0.209849 9 O s + 101 0.205271 12 C s 87 -0.172555 10 O s + 83 -0.159905 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040149D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353719 13 O s 74 0.350327 9 O s + 78 0.346610 9 O s 110 -0.280323 13 O s + 104 0.216911 12 C pz 73 -0.158622 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030274D+00 + MO Center= -2.3D+00, -2.0D-01, 5.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377009 8 O s 65 0.351071 8 O s + 87 -0.352604 10 O s 83 -0.297691 10 O s + 94 -0.181091 11 C py 64 -0.160830 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821420D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201900 6 C s 2 0.179707 1 C s + 56 0.172576 7 C s 11 0.169190 2 C s + 20 0.166856 3 C s 29 0.167552 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919981D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226340 4 C s 47 -0.221272 6 C s + 20 0.167907 3 C s 33 0.161345 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861180D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195115 1 C s 11 -0.191600 2 C s + 38 0.180855 5 C s 42 0.162383 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513207D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261558 5 C s 42 0.240273 5 C s + 20 -0.185209 3 C s 11 0.155017 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837104D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207724 11 C s 29 0.192706 4 C s + 96 0.171139 11 C s 84 0.167492 10 O px + 85 -0.162470 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471077D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258085 13 O py 20 -0.174260 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138309D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218885 7 C px 85 -0.176542 10 O py + 48 -0.175023 6 C px 11 0.152579 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914382D-01 + MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192378 13 O py 85 0.190133 10 O py + 58 0.183324 7 C py 94 -0.176467 11 C py + 48 -0.151081 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319310D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195464 3 C py 94 -0.194461 11 C py + 13 0.184720 2 C py 85 0.183781 10 O py + 124 0.161567 17 H s 6 -0.150864 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100827D-01 + MO Center= 2.7D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210587 8 O s 30 0.195447 4 C px + 57 -0.191282 7 C px 111 -0.170950 13 O px + 4 -0.164845 1 C py 12 0.158969 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989495D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286048 12 C py 41 0.217018 5 C pz + 76 0.209802 9 O py 40 -0.199452 5 C py + 105 0.173304 12 C s 78 -0.169481 9 O s + 101 0.168774 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863181D-01 + MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203597 4 C px 51 0.163901 6 C s + 97 -0.159423 11 C px 85 -0.157847 10 O py + 126 0.156726 18 H s 102 0.153981 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731264D-01 + MO Center= 4.0D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301416 9 O s 77 0.264807 9 O pz + 113 -0.231114 13 O pz 74 0.156693 9 O s + 104 -0.150046 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.710488D-01 + MO Center= -9.8D-01, -7.6D-01, 4.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254966 8 O s 84 0.250670 10 O px + 87 0.212534 10 O s 67 -0.193932 8 O py + 66 -0.190819 8 O px 57 0.173370 7 C px + 21 0.162099 3 C px 31 -0.158672 4 C py + 3 -0.154427 1 C px 65 0.154255 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602646D-01 + MO Center= -1.9D-01, 9.5D-01, 5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216156 5 C px 102 0.193203 12 C px + 75 0.165342 9 O px 69 0.157853 8 O s + 86 -0.157648 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.534194D-01 + MO Center= -1.2D+00, 1.0D-01, 2.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.275592 11 C pz 68 0.255109 8 O pz + 86 0.255408 10 O pz 90 0.162827 10 O pz + 99 0.156313 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501538D-01 + MO Center= 6.0D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230267 1 C py 12 0.228228 2 C px + 122 0.193270 16 H s 13 0.188636 2 C py + 3 0.174969 1 C px 120 -0.170472 15 H s + 49 -0.168239 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183056D-01 + MO Center= 5.0D-01, 2.7D+00, 1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327830 5 C pz 130 0.253540 20 H s + 131 0.206785 20 H s 40 0.200567 5 C py + 132 -0.164940 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089681D-01 + MO Center= 4.6D-01, 3.1D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270747 9 O pz 113 0.195723 13 O pz + 104 -0.193528 12 C pz 22 0.183944 3 C py + 81 0.151630 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039335D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281461 8 O px 84 0.280024 10 O px + 53 -0.178845 6 C py 87 0.179108 10 O s + 85 0.177533 10 O py 97 0.174963 11 C px + 70 0.169899 8 O px 93 -0.157619 11 C px + 51 -0.154649 6 C s 88 0.151669 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933587D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252374 13 O px 39 -0.234595 5 C px + 21 -0.218594 3 C px 30 0.202794 4 C px + 3 0.184171 1 C px 115 0.154393 13 O px + 75 0.151218 9 O px 128 0.150581 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834674D-01 + MO Center= 6.3D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217054 4 C py 4 0.199537 1 C py + 22 -0.194032 3 C py 13 -0.167631 2 C py + 23 0.164649 3 C pz 124 0.163006 17 H s + 14 0.161510 2 C pz 125 0.151011 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691994D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290876 9 O px 102 0.196521 12 C px + 79 0.184223 9 O px 57 -0.180483 7 C px + 30 -0.170702 4 C px 3 -0.165136 1 C px + 21 0.159876 3 C px 39 -0.152969 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638478D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272241 13 O pz 117 0.187399 13 O pz + 5 -0.185793 1 C pz 32 -0.185228 4 C pz + 112 -0.170591 13 O py 49 -0.158151 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.251823D-01 + MO Center= -1.7D+00, 1.7D-01, -5.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.420808 10 O pz 68 -0.368195 8 O pz + 90 0.330709 10 O pz 72 -0.259792 8 O pz + 111 0.204274 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.142301D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.426896 13 O px 75 -0.342644 9 O px + 115 0.316016 13 O px 79 -0.242077 9 O px + 86 -0.207139 10 O pz 90 -0.152125 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885692D-01 + MO Center= -1.8D+00, -1.8D-01, 3.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.438146 8 O py 71 0.288963 8 O py + 66 -0.278791 8 O px 76 -0.266124 9 O py + 51 0.253754 6 C s 85 0.204426 10 O py + 98 0.200433 11 C py 89 0.196399 10 O py + 87 -0.174256 10 O s 70 -0.172590 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.847472D-01 + MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484136 9 O py 80 0.314717 9 O py + 67 0.233306 8 O py 42 -0.202103 5 C s + 114 0.182668 13 O s 71 0.158282 8 O py + 107 0.153418 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731982D-01 + MO Center= 3.8D-01, -1.4D+00, -9.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316940 6 C pz 32 -0.288034 4 C pz + 14 -0.234513 2 C pz 54 0.229882 6 C pz + 5 0.227393 1 C pz 68 -0.219798 8 O pz + 36 -0.204619 4 C pz 18 -0.163434 2 C pz + 72 -0.160635 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604817D-01 + MO Center= 7.5D-01, -9.3D-01, -3.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293041 3 C pz 59 -0.288221 7 C pz + 113 0.245645 13 O pz 14 -0.222255 2 C pz + 27 0.212450 3 C pz 117 0.200111 13 O pz + 5 0.195827 1 C pz 63 -0.173888 7 C pz + 18 -0.169549 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.434212D-02 + MO Center= -4.0D-01, -1.0D+00, -5.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326396 11 C pz 36 0.317764 4 C pz + 54 0.276209 6 C pz 32 0.274404 4 C pz + 68 -0.271107 8 O pz 72 -0.260564 8 O pz + 9 -0.251239 1 C pz 99 0.245850 11 C pz + 59 -0.232398 7 C pz 63 -0.231043 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.011287D-02 + MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378857 2 C pz 9 0.368053 1 C pz + 27 -0.331730 3 C pz 63 -0.297964 7 C pz + 102 0.294301 12 C px 14 0.286039 2 C pz + 5 0.279484 1 C pz 59 -0.280207 7 C pz + 106 0.259657 12 C px 23 -0.249233 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.942653D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.473690 12 C px 106 0.399682 12 C px + 79 -0.335730 9 O px 129 0.333263 19 H s + 75 -0.331172 9 O px 133 -0.257965 21 H s + 27 0.238720 3 C pz 63 0.237133 7 C pz + 15 0.215908 2 C s 9 -0.211452 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.918151D-02 + MO Center= -2.7D-01, -1.2D+00, -9.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447962 4 C pz 95 -0.435896 11 C pz + 99 -0.420780 11 C pz 27 -0.327135 3 C pz + 54 0.327040 6 C pz 18 -0.310195 2 C pz + 32 0.288741 4 C pz 72 0.270533 8 O pz + 50 0.259569 6 C pz 68 0.249223 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.913912D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322904 14 H s 87 -0.823402 10 O s + 96 0.507382 11 C s 52 0.443033 6 C px + 88 0.438007 10 O px 42 -0.380557 5 C s + 129 0.375127 19 H s 60 -0.371378 7 C s + 84 0.273225 10 O px 51 -0.270932 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.472459D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965750 18 H s 123 0.823430 16 H s + 33 -0.804028 4 C s 125 0.736623 17 H s + 24 -0.665624 3 C s 42 0.560728 5 C s + 121 0.499602 15 H s 15 -0.474422 2 C s + 114 0.461359 13 O s 6 -0.438658 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.113622D-01 + MO Center= 5.6D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114163 5 C s 133 -1.079561 21 H s + 131 -0.992895 20 H s 129 -0.851805 19 H s + 105 -0.634893 12 C s 114 0.457576 13 O s + 125 -0.419475 17 H s 123 -0.393794 16 H s + 119 0.366149 14 H s 127 -0.333433 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284060D-01 + MO Center= 7.7D-01, 2.7D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025411 17 H s 133 -0.867704 21 H s + 24 -0.711149 3 C s 45 -0.712215 5 C pz + 129 -0.700896 19 H s 114 -0.579308 13 O s + 131 0.538490 20 H s 42 0.515629 5 C s + 26 0.493221 3 C py 127 0.456282 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409012D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.260072 16 H s 24 0.998809 3 C s + 121 -0.948850 15 H s 15 -0.925996 2 C s + 125 -0.832417 17 H s 33 -0.652134 4 C s + 127 0.632880 18 H s 7 -0.590881 1 C px + 6 0.583389 1 C s 16 -0.475295 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509825D-01 + MO Center= 4.5D-01, -8.4D-01, -2.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.727474 12 C s 131 -0.576685 20 H s + 33 0.528266 4 C s 127 -0.524461 18 H s + 54 0.516826 6 C pz 9 -0.475993 1 C pz + 44 0.457133 5 C py 121 0.428010 15 H s + 6 -0.418861 1 C s 27 0.419198 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.583571D-01 + MO Center= 6.7D-01, 1.6D+00, -1.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.306745 20 H s 133 -0.949774 21 H s + 6 -0.693171 1 C s 127 -0.651779 18 H s + 121 0.640998 15 H s 45 -0.628970 5 C pz + 96 0.627074 11 C s 44 -0.611143 5 C py + 43 0.583554 5 C px 15 -0.572504 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674360D-01 + MO Center= 1.8D+00, -1.7D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.447053 18 H s 123 -1.144584 16 H s + 129 1.008702 19 H s 16 0.957465 2 C px + 34 -0.944373 4 C px 33 -0.877517 4 C s + 6 0.845241 1 C s 43 0.787282 5 C px + 125 -0.688996 17 H s 133 -0.675730 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728296D-01 + MO Center= 6.9D-01, 1.8D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.160432 19 H s 133 -0.942109 21 H s + 43 0.913061 5 C px 123 0.854005 16 H s + 131 -0.711901 20 H s 16 -0.660900 2 C px + 105 0.627001 12 C s 127 -0.630044 18 H s + 44 0.597925 5 C py 125 0.591608 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836158D-01 + MO Center= 7.5D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.428928 15 H s 125 -1.137038 17 H s + 15 -1.054709 2 C s 60 0.981092 7 C s + 105 0.985220 12 C s 24 0.912228 3 C s + 8 0.781058 1 C py 26 -0.781479 3 C py + 7 0.697315 1 C px 35 0.673938 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145847D-01 + MO Center= -9.4D-01, -1.7D-02, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.991574 11 C s 6 1.215758 1 C s + 105 1.101289 12 C s 52 0.876656 6 C px + 121 -0.785121 15 H s 33 -0.780640 4 C s + 51 -0.591694 6 C s 89 0.575396 10 O py + 87 -0.542799 10 O s 25 0.501815 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279286D-01 + MO Center= 5.1D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.966435 12 C s 42 -1.290220 5 C s + 96 -1.014519 11 C s 44 0.996494 5 C py + 24 -0.844583 3 C s 45 -0.711574 5 C pz + 107 0.697235 12 C py 60 -0.641784 7 C s + 51 0.595777 6 C s 15 0.546184 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408417D-01 + MO Center= 1.3D-01, -7.1D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146914 7 C s 33 -1.040319 4 C s + 16 0.985520 2 C px 51 -0.988321 6 C s + 26 0.939977 3 C py 125 0.831162 17 H s + 62 -0.730358 7 C py 17 -0.679890 2 C py + 98 -0.653316 11 C py 42 -0.592664 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689935D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.561494 12 C py 42 1.438922 5 C s + 44 -1.014305 5 C py 6 -0.738371 1 C s + 53 -0.736647 6 C py 78 -0.719358 9 O s + 8 -0.676037 1 C py 24 -0.660697 3 C s + 45 0.622527 5 C pz 108 0.605036 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806489D-01 + MO Center= 1.5D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987853 4 C s 6 -1.481961 1 C s + 25 -1.412745 3 C px 96 1.120349 11 C s + 17 1.008936 2 C py 34 -0.982719 4 C px + 69 -0.894388 8 O s 97 -0.868466 11 C px + 51 0.790072 6 C s 7 -0.619633 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122225D-01 + MO Center= 5.6D-01, -2.9D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.268738 3 C s 108 1.548484 12 C pz + 78 -1.353218 9 O s 7 -1.234847 1 C px + 53 1.147478 6 C py 8 1.117713 1 C py + 26 0.996542 3 C py 34 0.920350 4 C px + 60 -0.853363 7 C s 35 0.837430 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.156543D-01 + MO Center= 7.8D-01, -1.2D+00, -2.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.511108 2 C s 35 -1.569025 4 C py + 24 -1.228195 3 C s 6 1.203514 1 C s + 97 -1.096063 11 C px 16 -0.986584 2 C px + 61 -0.982419 7 C px 52 -0.932798 6 C px + 51 -0.885545 6 C s 7 0.876328 1 C px + + Vector 69 Occ=0.000000D+00 E= 3.374319D-01 + MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.206571 7 C s 108 1.872286 12 C pz + 51 1.603466 6 C s 8 -1.534382 1 C py + 53 -1.486675 6 C py 78 -1.269334 9 O s + 6 -1.104952 1 C s 24 -0.997004 3 C s + 17 -0.933184 2 C py 116 0.892461 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595144D-01 + MO Center= -3.5D-01, -6.8D-01, -7.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.903024 6 C s 97 -2.021033 11 C px + 33 -1.672350 4 C s 52 -1.479206 6 C px + 17 -1.441138 2 C py 96 -1.411836 11 C s + 61 1.127059 7 C px 53 0.895387 6 C py + 35 -0.679160 4 C py 69 -0.624020 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.944882D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267228 1 C s 60 -2.178409 7 C s + 25 1.976860 3 C px 51 1.964491 6 C s + 98 -1.344976 11 C py 35 1.298370 4 C py + 69 -1.289336 8 O s 52 1.278132 6 C px + 61 1.179825 7 C px 15 -1.084695 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921701D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.454522 1 C s 53 2.333985 6 C py + 15 -2.295220 2 C s 24 -2.028621 3 C s + 33 2.012210 4 C s 8 1.753413 1 C py + 16 1.700783 2 C px 34 -1.684042 4 C px + 62 -1.673228 7 C py 26 -1.503276 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988858D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.154390 6 C py 6 1.998567 1 C s + 15 -1.832576 2 C s 8 1.680460 1 C py + 24 -1.660435 3 C s 61 1.668539 7 C px + 34 -1.632696 4 C px 33 1.548544 4 C s + 16 1.480884 2 C px 26 -1.305893 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.117553D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.498267 6 C px 6 -1.313754 1 C s + 33 -1.293737 4 C s 15 1.195994 2 C s + 60 -1.184925 7 C s 7 -1.161903 1 C px + 24 1.158602 3 C s 35 -1.104031 4 C py + 62 1.063153 7 C py 61 0.888188 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02632506 y = -0.01482326 z = 0.08682906 + + moments of inertia (a.u.) + ------------------ + 2475.077927080857 85.628678425508 67.904452626018 + 85.628678425508 1588.825689288534 -41.752515283135 + 67.904452626018 -41.752515283135 3659.857175082276 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.677255 -0.348560 -0.348560 1.374376 + 1 0 1 0 0.240727 -0.499284 -0.499284 1.239294 + 1 0 0 1 -0.800906 -3.575639 -3.575639 6.350373 + + 2 2 0 0 -51.880202 -399.282522 -399.282522 746.684843 + 2 1 1 0 -6.425880 25.372523 25.372523 -57.170926 + 2 1 0 1 0.574933 19.449357 19.449357 -38.323781 + 2 0 2 0 -44.665713 -659.154546 -659.154546 1273.643378 + 2 0 1 1 -2.786819 -5.844763 -5.844763 8.902707 + 2 0 0 2 -60.416515 -83.429139 -83.429139 106.441763 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-06 hess= 8.7D-07 energy= -648.495691 mode=accept + new step= 1.00 predicted energy= -648.495691 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32718855 -2.30913516 0.20349046 + 2 C 6.0000 1.99184825 -0.87722168 -0.37035632 + 3 C 6.0000 0.89697789 -2.97063478 0.15879894 + 4 C 6.0000 2.06256563 -2.25133135 -0.13502519 + 5 C 6.0000 0.44330083 3.47753731 -0.27585310 + 6 C 6.0000 -0.42509018 -0.92366469 -0.03913602 + 7 C 6.0000 0.76218624 -0.21793157 -0.31970043 + 8 O 8.0000 -2.79956855 -1.00426286 0.33299579 + 9 O 8.0000 0.39663975 1.84349237 1.54264493 + 10 O 8.0000 -1.89710793 0.97477615 -0.32775817 + 11 C 6.0000 -1.79001873 -0.35724520 0.01914193 + 12 C 6.0000 0.52236895 2.12318215 0.35674793 + 13 O 8.0000 0.78674085 1.15653752 -0.63033291 + 14 H 1.0000 -2.83800956 1.24383827 -0.24693582 + 15 H 1.0000 -1.24303281 -2.84290758 0.42768788 + 16 H 1.0000 2.87768764 -0.29656949 -0.59712984 + 17 H 1.0000 0.94375021 -4.03710907 0.34778374 + 18 H 1.0000 3.02260659 -2.75484610 -0.17425346 + 19 H 1.0000 -0.44017991 3.51675059 -0.92129739 + 20 H 1.0000 0.36934016 4.24037572 0.49934174 + 21 H 1.0000 1.31979133 3.66059834 -0.90377047 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7043518799 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3743760291 1.2392942326 6.3503726636 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495691266020 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618297 -4.363633 0.384541 0.000126 -0.000110 -0.000360 + 2 C 3.764047 -1.657709 -0.699872 0.000178 -0.000049 0.000075 + 3 C 1.695042 -5.613686 0.300086 -0.000128 -0.000036 0.000219 + 4 C 3.897684 -4.254399 -0.255161 -0.000016 0.000015 -0.000066 + 5 C 0.837717 6.571593 -0.521287 0.000044 -0.000032 -0.000216 + 6 C -0.803304 -1.745473 -0.073956 0.000145 0.000028 -0.000090 + 7 C 1.440323 -0.411831 -0.604146 -0.000293 0.000007 -0.000024 + 8 O -5.290417 -1.897782 0.629271 0.000034 0.000075 0.000048 + 9 O 0.749540 3.483695 2.915176 0.000061 -0.000010 -0.000020 + 10 O -3.585014 1.842060 -0.619373 0.000060 0.000246 0.000040 + 11 C -3.382645 -0.675096 0.036173 -0.000130 -0.000264 0.000095 + 12 C 0.987134 4.012232 0.674156 -0.000138 0.000065 0.000201 + 13 O 1.486725 2.185539 -1.191156 0.000117 -0.000024 -0.000011 + 14 H -5.363060 2.350514 -0.466641 -0.000048 -0.000038 -0.000067 + 15 H -2.348991 -5.372316 0.808213 0.000006 0.000050 0.000132 + 16 H 5.438041 -0.560435 -1.128412 -0.000007 -0.000022 -0.000108 + 17 H 1.783429 -7.629030 0.657216 0.000002 0.000043 -0.000062 + 18 H 5.711898 -5.205904 -0.329291 0.000015 0.000042 0.000093 + 19 H -0.831819 6.645695 -1.741000 -0.000006 0.000032 0.000024 + 20 H 0.697952 8.013148 0.943619 -0.000031 -0.000034 0.000057 + 21 H 2.494044 6.917528 -1.707879 0.000010 0.000015 0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.94 | + ---------------------------------------- + | WALL | 0.07 | 15.99 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -648.49569127 -2.1D-06 0.00021 0.00004 0.00690 0.02756 2301.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39218 -0.00009 + 2 Stretch 1 6 1.40996 0.00003 + 3 Stretch 1 15 1.08349 -0.00000 + 4 Stretch 2 4 1.39591 -0.00004 + 5 Stretch 2 7 1.39617 0.00013 + 6 Stretch 2 16 1.08319 0.00000 + 7 Stretch 3 4 1.40083 0.00004 + 8 Stretch 3 17 1.08410 -0.00005 + 9 Stretch 4 18 1.08478 -0.00001 + 10 Stretch 5 12 1.49690 0.00002 + 11 Stretch 5 19 1.09484 -0.00001 + 12 Stretch 5 20 1.09010 0.00002 + 13 Stretch 5 21 1.09363 -0.00001 + 14 Stretch 6 7 1.40940 -0.00010 + 15 Stretch 6 11 1.47894 0.00009 + 16 Stretch 7 13 1.40935 -0.00000 + 17 Stretch 8 11 1.23949 -0.00005 + 18 Stretch 9 12 1.22490 -0.00002 + 19 Stretch 10 11 1.38061 0.00021 + 20 Stretch 10 14 0.98195 0.00003 + 21 Stretch 12 13 1.40664 0.00009 + 22 Bend 1 3 4 119.63033 -0.00001 + 23 Bend 1 3 17 119.98482 0.00001 + 24 Bend 1 6 7 117.89161 0.00001 + 25 Bend 1 6 11 115.69888 -0.00001 + 26 Bend 2 4 3 119.91226 -0.00000 + 27 Bend 2 4 18 119.71288 -0.00001 + 28 Bend 2 7 6 120.84406 -0.00002 + 29 Bend 2 7 13 115.92438 -0.00000 + 30 Bend 3 1 6 121.49566 0.00005 + 31 Bend 3 1 15 121.05259 -0.00001 + 32 Bend 3 4 18 120.37352 0.00001 + 33 Bend 4 2 7 120.22125 -0.00004 + 34 Bend 4 2 16 121.43643 0.00001 + 35 Bend 4 3 17 120.38458 -0.00000 + 36 Bend 5 12 9 127.61267 0.00002 + 37 Bend 5 12 13 109.58066 -0.00002 + 38 Bend 6 1 15 117.45174 -0.00004 + 39 Bend 6 7 13 123.15424 0.00002 + 40 Bend 6 11 8 124.17742 0.00003 + 41 Bend 6 11 10 115.54356 -0.00002 + 42 Bend 7 2 16 118.34221 0.00002 + 43 Bend 7 6 11 126.40780 -0.00000 + 44 Bend 7 13 12 120.81410 -0.00003 + 45 Bend 8 11 10 120.27025 -0.00001 + 46 Bend 9 12 13 122.80382 -0.00000 + 47 Bend 11 10 14 108.54248 -0.00003 + 48 Bend 12 5 19 108.91533 0.00003 + 49 Bend 12 5 20 109.64593 -0.00006 + 50 Bend 12 5 21 110.59490 0.00001 + 51 Bend 19 5 20 109.84133 -0.00000 + 52 Bend 19 5 21 107.59276 0.00001 + 53 Bend 20 5 21 110.21459 0.00001 + 54 Torsion 1 3 4 2 0.50243 0.00001 + 55 Torsion 1 3 4 18 -179.92024 -0.00001 + 56 Torsion 1 6 7 2 0.74627 -0.00001 + 57 Torsion 1 6 7 13 177.41671 0.00002 + 58 Torsion 1 6 11 8 4.10415 0.00000 + 59 Torsion 1 6 11 10 -174.81762 -0.00001 + 60 Torsion 2 4 3 17 -179.69008 -0.00000 + 61 Torsion 2 7 6 11 -178.75391 -0.00004 + 62 Torsion 2 7 13 12 -112.17594 -0.00000 + 63 Torsion 3 1 6 7 -0.52463 0.00003 + 64 Torsion 3 1 6 11 179.02895 0.00006 + 65 Torsion 3 4 2 7 -0.28217 0.00002 + 66 Torsion 3 4 2 16 179.84287 0.00002 + 67 Torsion 4 2 7 6 -0.35471 -0.00001 + 68 Torsion 4 2 7 13 -177.25554 -0.00004 + 69 Torsion 4 3 1 6 -0.09204 -0.00003 + 70 Torsion 4 3 1 15 179.95064 0.00004 + 71 Torsion 5 12 13 7 -172.88299 -0.00000 + 72 Torsion 6 1 3 17 -179.90031 -0.00002 + 73 Torsion 6 7 2 16 179.52408 -0.00001 + 74 Torsion 6 7 13 12 71.00239 -0.00003 + 75 Torsion 6 11 10 14 -179.55897 -0.00003 + 76 Torsion 7 2 4 18 -179.86232 0.00003 + 77 Torsion 7 6 1 15 179.43417 -0.00003 + 78 Torsion 7 6 11 8 -176.38611 0.00003 + 79 Torsion 7 6 11 10 4.69213 0.00001 + 80 Torsion 7 13 12 9 7.68943 0.00001 + 81 Torsion 8 11 10 14 1.47387 -0.00005 + 82 Torsion 9 12 5 19 -113.45400 0.00000 + 83 Torsion 9 12 5 20 6.76454 -0.00002 + 84 Torsion 9 12 5 21 128.50620 -0.00003 + 85 Torsion 11 6 1 15 -1.01225 -0.00001 + 86 Torsion 11 6 7 13 -2.08347 -0.00001 + 87 Torsion 13 7 2 16 2.62324 -0.00004 + 88 Torsion 13 12 5 19 67.15337 0.00002 + 89 Torsion 13 12 5 20 -172.62809 -0.00000 + 90 Torsion 13 12 5 21 -50.88643 -0.00002 + 91 Torsion 15 1 3 17 0.14237 0.00005 + 92 Torsion 16 2 4 18 0.26272 0.00003 + 93 Torsion 17 3 4 18 -0.11275 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2178.3 + Time prior to 1st pass: 2178.3 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956153367 -1.43D+03 1.69D-04 2.87D-04 2197.0 + d= 0,ls=0.0,diis 2 -648.4956915336 -7.62D-05 5.64D-05 1.10D-05 2202.7 + d= 0,ls=0.0,diis 3 -648.4956871691 4.36D-06 4.02D-05 5.70D-05 2208.5 + d= 0,ls=0.0,diis 4 -648.4956931889 -6.02D-06 5.30D-06 2.34D-07 2214.3 + d= 0,ls=0.0,diis 5 -648.4956931910 -2.03D-09 2.92D-06 1.86D-07 2220.0 + + + Total DFT energy = -648.495693190951 + One electron energy = -2428.617135520900 + Coulomb energy = 1087.598438751069 + Exchange-Corr. energy = -86.121778681355 + Nuclear repulsion energy = 778.644782260235 + + Numeric. integr. density = 93.999969462252 + + Total iterative time = 41.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019863D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123310D+00 + MO Center= -1.5D+00, 4.8D-01, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.322873 10 O s 83 0.300938 10 O s + 92 0.210905 11 C s 65 0.200541 8 O s + 114 0.192799 13 O s 69 0.184650 8 O s + 110 0.159355 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113998D+00 + MO Center= -3.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324128 13 O s 110 0.288285 13 O s + 74 0.215381 9 O s 78 0.209780 9 O s + 101 0.205406 12 C s 87 -0.172181 10 O s + 83 -0.159503 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040112D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353321 13 O s 74 0.350565 9 O s + 78 0.346834 9 O s 110 -0.279982 13 O s + 104 0.216997 12 C pz 73 -0.158731 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030214D+00 + MO Center= -2.3D+00, -2.0D-01, 4.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377331 8 O s 65 0.351378 8 O s + 87 -0.352127 10 O s 83 -0.297234 10 O s + 94 -0.181434 11 C py 64 -0.160975 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821602D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201793 6 C s 2 0.179547 1 C s + 56 0.172662 7 C s 11 0.169344 2 C s + 20 0.166799 3 C s 29 0.167630 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920320D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226302 4 C s 47 -0.221213 6 C s + 20 0.167819 3 C s 33 0.161337 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861343D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195166 1 C s 11 -0.191611 2 C s + 38 0.180793 5 C s 42 0.162317 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513491D-01 + MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261568 5 C s 42 0.240247 5 C s + 20 -0.185254 3 C s 11 0.154983 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837520D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207778 11 C s 29 0.192682 4 C s + 96 0.171158 11 C s 84 0.167680 10 O px + 85 -0.162548 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471619D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258287 13 O py 20 -0.174198 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138482D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218930 7 C px 85 -0.176951 10 O py + 48 -0.174612 6 C px 11 0.152554 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914872D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192508 13 O py 85 0.189943 10 O py + 58 0.183452 7 C py 94 -0.176380 11 C py + 48 -0.151482 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319805D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195285 3 C py 94 -0.194492 11 C py + 13 0.184979 2 C py 85 0.183702 10 O py + 124 0.161494 17 H s 6 -0.150880 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100748D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210580 8 O s 30 0.195329 4 C px + 57 -0.191226 7 C px 111 -0.170909 13 O px + 4 -0.164857 1 C py 12 0.159023 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989310D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286378 12 C py 41 0.217084 5 C pz + 76 0.209686 9 O py 40 -0.199533 5 C py + 105 0.173306 12 C s 78 -0.169148 9 O s + 101 0.168681 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863439D-01 + MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203762 4 C px 51 0.164072 6 C s + 97 -0.159458 11 C px 85 -0.158083 10 O py + 126 0.157001 18 H s 102 0.153570 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731598D-01 + MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300752 9 O s 77 0.263948 9 O pz + 113 -0.231632 13 O pz 74 0.156229 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710631D-01 + MO Center= -9.8D-01, -7.6D-01, 5.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255382 8 O s 84 0.250409 10 O px + 87 0.212096 10 O s 67 -0.193851 8 O py + 66 -0.191857 8 O px 57 0.171628 7 C px + 21 0.161706 3 C px 31 -0.160013 4 C py + 3 -0.154455 1 C px 65 0.154638 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602540D-01 + MO Center= -1.9D-01, 9.6D-01, 5.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216850 5 C px 102 0.193952 12 C px + 75 0.165495 9 O px 69 0.158701 8 O s + 86 -0.156989 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.534638D-01 + MO Center= -1.2D+00, 9.9D-02, 2.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276844 11 C pz 86 0.256631 10 O pz + 68 0.254659 8 O pz 90 0.163584 10 O pz + 99 0.156703 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501613D-01 + MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230515 1 C py 12 0.228325 2 C px + 122 0.193360 16 H s 13 0.189002 2 C py + 3 0.175285 1 C px 120 -0.170589 15 H s + 49 -0.168189 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182682D-01 + MO Center= 5.1D-01, 2.7D+00, 1.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328160 5 C pz 130 0.253000 20 H s + 131 0.206388 20 H s 40 0.201266 5 C py + 132 -0.166587 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089817D-01 + MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271626 9 O pz 113 0.195544 13 O pz + 104 -0.194151 12 C pz 22 0.183616 3 C py + 81 0.152124 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039350D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281684 8 O px 84 0.279875 10 O px + 53 -0.178935 6 C py 85 0.178106 10 O py + 87 0.178782 10 O s 97 0.174939 11 C px + 70 0.170039 8 O px 93 -0.157919 11 C px + 51 -0.154700 6 C s 88 0.151541 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933596D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252415 13 O px 39 -0.234879 5 C px + 21 -0.218838 3 C px 30 0.202798 4 C px + 3 0.184430 1 C px 115 0.154458 13 O px + 75 0.150794 9 O px 128 0.151035 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834745D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216896 4 C py 4 0.199287 1 C py + 22 -0.194115 3 C py 13 -0.167567 2 C py + 23 0.164616 3 C pz 124 0.162930 17 H s + 14 0.161553 2 C pz 125 0.150933 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691845D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290793 9 O px 102 0.196758 12 C px + 79 0.184128 9 O px 57 -0.180375 7 C px + 30 -0.170388 4 C px 3 -0.164856 1 C px + 21 0.159451 3 C px 39 -0.152980 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638583D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272238 13 O pz 117 0.187462 13 O pz + 5 -0.185474 1 C pz 32 -0.185089 4 C pz + 112 -0.170338 13 O py 49 -0.158470 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.251717D-01 + MO Center= -1.7D+00, 1.7D-01, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.421929 10 O pz 68 -0.368791 8 O pz + 90 0.331598 10 O pz 72 -0.260213 8 O pz + 111 0.203183 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.141548D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.427832 13 O px 75 -0.343044 9 O px + 115 0.316786 13 O px 79 -0.242416 9 O px + 86 -0.206319 10 O pz 90 -0.151482 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885047D-01 + MO Center= -1.8D+00, -1.7D-01, 3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.436789 8 O py 71 0.288070 8 O py + 66 -0.278261 8 O px 76 -0.268803 9 O py + 51 0.253158 6 C s 85 0.204030 10 O py + 98 0.200181 11 C py 89 0.196041 10 O py + 80 -0.173445 9 O py 87 -0.173912 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.846935D-01 + MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482782 9 O py 80 0.313796 9 O py + 67 0.236000 8 O py 42 -0.201542 5 C s + 114 0.182406 13 O s 71 0.159990 8 O py + 107 0.153109 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732161D-01 + MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317024 6 C pz 32 -0.288163 4 C pz + 14 -0.234875 2 C pz 54 0.230181 6 C pz + 5 0.227772 1 C pz 68 -0.220288 8 O pz + 36 -0.204731 4 C pz 18 -0.163699 2 C pz + 72 -0.161044 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605449D-01 + MO Center= 7.5D-01, -9.3D-01, -3.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293075 3 C pz 59 -0.288163 7 C pz + 113 0.245710 13 O pz 14 -0.222013 2 C pz + 27 0.212400 3 C pz 117 0.200229 13 O pz + 5 0.195780 1 C pz 63 -0.173915 7 C pz + 18 -0.169263 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437330D-02 + MO Center= -4.0D-01, -1.0D+00, -7.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326812 11 C pz 36 0.317936 4 C pz + 54 0.276699 6 C pz 32 0.274579 4 C pz + 68 -0.271544 8 O pz 72 -0.261017 8 O pz + 9 -0.251296 1 C pz 99 0.245826 11 C pz + 59 -0.232388 7 C pz 63 -0.230754 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.010559D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378968 2 C pz 9 0.368294 1 C pz + 27 -0.332242 3 C pz 63 -0.298521 7 C pz + 102 0.293629 12 C px 14 0.286100 2 C pz + 5 0.279614 1 C pz 59 -0.280611 7 C pz + 106 0.258991 12 C px 23 -0.249612 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.966174D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.474466 12 C px 106 0.400492 12 C px + 79 -0.336334 9 O px 129 0.334950 19 H s + 75 -0.331671 9 O px 133 -0.255011 21 H s + 27 0.238161 3 C pz 63 0.236391 7 C pz + 15 0.215799 2 C s 9 -0.211401 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.921480D-02 + MO Center= -2.7D-01, -1.2D+00, -1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448426 4 C pz 95 -0.436960 11 C pz + 99 -0.421775 11 C pz 27 -0.327398 3 C pz + 54 0.326173 6 C pz 18 -0.310354 2 C pz + 32 0.288922 4 C pz 72 0.271047 8 O pz + 50 0.259523 6 C pz 68 0.249640 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.908342D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323157 14 H s 87 -0.823452 10 O s + 96 0.507344 11 C s 52 0.443782 6 C px + 88 0.437975 10 O px 42 -0.381801 5 C s + 129 0.376855 19 H s 60 -0.372012 7 C s + 84 0.273195 10 O px 51 -0.270752 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470732D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966245 18 H s 123 0.824189 16 H s + 33 -0.804615 4 C s 125 0.736972 17 H s + 24 -0.665548 3 C s 42 0.560198 5 C s + 121 0.499036 15 H s 15 -0.474388 2 C s + 114 0.461042 13 O s 6 -0.438258 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.113950D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114263 5 C s 133 -1.073401 21 H s + 131 -0.995046 20 H s 129 -0.855711 19 H s + 105 -0.635034 12 C s 114 0.458111 13 O s + 125 -0.419989 17 H s 123 -0.393020 16 H s + 119 0.367236 14 H s 127 -0.333841 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284011D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025630 17 H s 133 -0.874591 21 H s + 24 -0.713624 3 C s 45 -0.712468 5 C pz + 129 -0.693848 19 H s 114 -0.577752 13 O s + 131 0.535695 20 H s 42 0.516506 5 C s + 26 0.492656 3 C py 127 0.454836 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409547D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259719 16 H s 24 0.998308 3 C s + 121 -0.949367 15 H s 15 -0.926809 2 C s + 125 -0.831554 17 H s 33 -0.653754 4 C s + 127 0.636268 18 H s 7 -0.590829 1 C px + 6 0.585600 1 C s 16 -0.475137 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509946D-01 + MO Center= 4.5D-01, -8.5D-01, -2.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.724766 12 C s 131 -0.565665 20 H s + 33 0.526733 4 C s 54 0.518088 6 C pz + 127 -0.520331 18 H s 9 -0.476989 1 C pz + 44 0.452522 5 C py 121 0.427929 15 H s + 27 0.421471 3 C pz 6 -0.416292 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582457D-01 + MO Center= 6.7D-01, 1.6D+00, -2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.302659 20 H s 133 -0.965195 21 H s + 6 -0.684535 1 C s 127 -0.639634 18 H s + 45 -0.634706 5 C pz 121 0.634482 15 H s + 96 0.626147 11 C s 44 -0.611783 5 C py + 43 0.585872 5 C px 15 -0.571017 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673949D-01 + MO Center= 1.8D+00, -2.1D-01, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.458243 18 H s 123 -1.155369 16 H s + 129 0.999390 19 H s 16 0.963125 2 C px + 34 -0.951025 4 C px 33 -0.885528 4 C s + 6 0.854305 1 C s 43 0.777698 5 C px + 125 -0.692433 17 H s 133 -0.661334 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728428D-01 + MO Center= 6.6D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.163813 19 H s 133 -0.937325 21 H s + 43 0.918475 5 C px 123 0.839676 16 H s + 131 -0.727909 20 H s 16 -0.651069 2 C px + 105 0.631959 12 C s 127 -0.616754 18 H s + 44 0.601180 5 C py 125 0.587211 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836474D-01 + MO Center= 5.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.432208 15 H s 125 -1.135504 17 H s + 15 -1.053927 2 C s 60 0.984037 7 C s + 105 0.981313 12 C s 24 0.911443 3 C s + 8 0.781620 1 C py 26 -0.780622 3 C py + 7 0.699222 1 C px 35 0.674323 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147140D-01 + MO Center= -9.4D-01, -1.1D-02, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.992933 11 C s 6 1.215532 1 C s + 105 1.103116 12 C s 52 0.875804 6 C px + 33 -0.782352 4 C s 121 -0.781127 15 H s + 51 -0.594172 6 C s 89 0.575537 10 O py + 87 -0.543043 10 O s 25 0.502870 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279440D-01 + MO Center= 5.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.969304 12 C s 42 -1.291818 5 C s + 96 -1.012659 11 C s 44 0.997996 5 C py + 24 -0.844028 3 C s 45 -0.712293 5 C pz + 107 0.698664 12 C py 60 -0.634679 7 C s + 51 0.591515 6 C s 15 0.546618 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408124D-01 + MO Center= 1.3D-01, -7.1D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.149032 7 C s 33 -1.041279 4 C s + 16 0.986513 2 C px 51 -0.988898 6 C s + 26 0.941557 3 C py 125 0.831896 17 H s + 62 -0.730692 7 C py 17 -0.680208 2 C py + 98 -0.655365 11 C py 69 -0.595720 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689990D-01 + MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.560656 12 C py 42 1.439321 5 C s + 44 -1.014337 5 C py 6 -0.740058 1 C s + 53 -0.738910 6 C py 78 -0.719937 9 O s + 8 -0.676644 1 C py 24 -0.664895 3 C s + 45 0.622199 5 C pz 108 0.606603 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806367D-01 + MO Center= 1.4D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985659 4 C s 6 -1.479026 1 C s + 25 -1.410508 3 C px 96 1.121343 11 C s + 17 1.006981 2 C py 34 -0.982185 4 C px + 69 -0.893422 8 O s 97 -0.867931 11 C px + 51 0.790952 6 C s 7 -0.618570 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121731D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.286652 3 C s 108 1.537669 12 C pz + 78 -1.343572 9 O s 7 -1.250218 1 C px + 53 1.133832 6 C py 8 1.101926 1 C py + 26 1.005750 3 C py 34 0.919056 4 C px + 35 0.864056 4 C py 60 -0.844283 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157657D-01 + MO Center= 7.6D-01, -1.2D+00, -2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501974 2 C s 35 -1.555524 4 C py + 6 1.207838 1 C s 24 -1.185003 3 C s + 97 -1.110420 11 C px 16 -0.991317 2 C px + 61 -0.981779 7 C px 52 -0.936492 6 C px + 51 -0.898521 6 C s 69 -0.869476 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.374369D-01 + MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.210649 7 C s 108 1.874372 12 C pz + 51 1.602031 6 C s 8 -1.530054 1 C py + 53 -1.481753 6 C py 78 -1.270603 9 O s + 6 -1.097623 1 C s 24 -1.002821 3 C s + 17 -0.939131 2 C py 116 0.893590 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.596169D-01 + MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904420 6 C s 97 -2.020979 11 C px + 33 -1.671646 4 C s 52 -1.476655 6 C px + 17 -1.438505 2 C py 96 -1.411055 11 C s + 61 1.127956 7 C px 53 0.895752 6 C py + 35 -0.676012 4 C py 69 -0.623562 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.944635D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268561 1 C s 60 -2.180225 7 C s + 25 1.977878 3 C px 51 1.961171 6 C s + 98 -1.348677 11 C py 35 1.298187 4 C py + 69 -1.288685 8 O s 52 1.278416 6 C px + 61 1.178454 7 C px 15 -1.082732 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921152D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.452719 1 C s 53 2.336634 6 C py + 15 -2.295506 2 C s 24 -2.026412 3 C s + 33 2.008617 4 C s 8 1.753994 1 C py + 16 1.701367 2 C px 34 -1.684076 4 C px + 62 -1.669654 7 C py 26 -1.502280 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988726D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.150163 6 C py 6 1.997288 1 C s + 15 -1.833723 2 C s 8 1.676376 1 C py + 24 -1.660289 3 C s 61 1.664746 7 C px + 34 -1.629851 4 C px 33 1.547816 4 C s + 16 1.479531 2 C px 26 -1.306115 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.117903D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.497065 6 C px 6 -1.318352 1 C s + 33 -1.296463 4 C s 15 1.199635 2 C s + 60 -1.185187 7 C s 7 -1.162452 1 C px + 24 1.160676 3 C s 35 -1.106016 4 C py + 62 1.061963 7 C py 61 0.884894 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 4 0 2024 2024 + data(b): 2.66e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02629483 y = -0.01504000 z = 0.08635152 + + moments of inertia (a.u.) + ------------------ + 2475.409726874377 84.045416782312 65.609222511176 + 84.045416782312 1589.341240403616 -42.189752396161 + 65.609222511176 -42.189752396161 3661.640747196388 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.674877 -0.350980 -0.350980 1.376837 + 1 0 1 0 0.240127 -0.490321 -0.490321 1.220770 + 1 0 0 1 -0.797990 -3.553640 -3.553640 6.309291 + + 2 2 0 0 -51.884981 -399.537739 -399.537739 747.190498 + 2 1 1 0 -6.443904 24.956678 24.956678 -56.357260 + 2 1 0 1 0.542515 18.845314 18.845314 -37.148114 + 2 0 2 0 -44.675956 -659.365616 -659.365616 1274.055277 + 2 0 1 1 -2.804454 -5.959572 -5.959572 9.114689 + 2 0 0 2 -60.407233 -83.298294 -83.298294 106.189355 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.2D-06 hess= 1.2D-06 energy= -648.495693 mode=accept + new step= 1.00 predicted energy= -648.495693 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32729050 -2.30956384 0.20392690 + 2 C 6.0000 1.99151544 -0.87632979 -0.36790818 + 3 C 6.0000 0.89722365 -2.97047081 0.15929541 + 4 C 6.0000 2.06273969 -2.25044729 -0.13338446 + 5 C 6.0000 0.44413587 3.47793342 -0.27606927 + 6 C 6.0000 -0.42559656 -0.92399002 -0.03898929 + 7 C 6.0000 0.76158495 -0.21771145 -0.31829894 + 8 O 8.0000 -2.80124883 -1.00768466 0.32383984 + 9 O 8.0000 0.40058682 1.84490103 1.54326998 + 10 O 8.0000 -1.89785859 0.97463763 -0.32513267 + 11 C 6.0000 -1.79093296 -0.35858052 0.01628972 + 12 C 6.0000 0.52389073 2.12389217 0.35689125 + 13 O 8.0000 0.78518216 1.15644820 -0.63013669 + 14 H 1.0000 -2.83924271 1.24254974 -0.24649821 + 15 H 1.0000 -1.24335350 -2.84406147 0.42569407 + 16 H 1.0000 2.87710263 -0.29516128 -0.59414785 + 17 H 1.0000 0.94460651 -4.03711040 0.34758619 + 18 H 1.0000 3.02282858 -2.75386729 -0.17253853 + 19 H 1.0000 -0.44786439 3.52128857 -0.90946984 + 20 H 1.0000 0.38461040 4.24232136 0.49884734 + 21 H 1.0000 1.31298870 3.65523557 -0.91598254 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6447822602 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3768365057 1.2207698054 6.3092907977 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495693190951 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618489 -4.364443 0.385366 0.000126 -0.000188 -0.000117 + 2 C 3.763418 -1.656023 -0.695246 0.000062 -0.000092 0.000133 + 3 C 1.695507 -5.613376 0.301025 -0.000117 -0.000032 0.000125 + 4 C 3.898013 -4.252729 -0.252060 0.000052 0.000157 -0.000129 + 5 C 0.839295 6.572341 -0.521695 -0.000006 -0.000066 -0.000161 + 6 C -0.804261 -1.746088 -0.073679 0.000096 0.000193 -0.000120 + 7 C 1.439187 -0.411415 -0.601498 -0.000128 0.000022 -0.000020 + 8 O -5.293593 -1.904248 0.611969 -0.000090 -0.000024 0.000077 + 9 O 0.756999 3.486357 2.916357 0.000059 -0.000019 0.000062 + 10 O -3.586433 1.841798 -0.614412 0.000011 0.000093 0.000075 + 11 C -3.384373 -0.677619 0.030783 0.000096 -0.000014 -0.000042 + 12 C 0.990010 4.013574 0.674427 -0.000145 0.000100 -0.000017 + 13 O 1.483779 2.185370 -1.190786 0.000074 -0.000090 0.000042 + 14 H -5.365391 2.348079 -0.465814 -0.000020 -0.000047 -0.000060 + 15 H -2.349597 -5.374497 0.804445 -0.000054 0.000011 0.000070 + 16 H 5.436936 -0.557774 -1.122777 -0.000058 -0.000038 -0.000102 + 17 H 1.785047 -7.629032 0.656843 0.000023 -0.000005 -0.000053 + 18 H 5.712318 -5.204055 -0.326051 -0.000013 0.000010 0.000091 + 19 H -0.846341 6.654271 -1.718649 0.000015 0.000028 0.000048 + 20 H 0.726808 8.016825 0.942685 0.000010 -0.000006 0.000030 + 21 H 2.481189 6.907394 -1.730956 0.000008 0.000006 0.000066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.92 | + ---------------------------------------- + | WALL | 0.07 | 16.05 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -648.49569319 -1.9D-06 0.00014 0.00003 0.00698 0.02887 2376.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39220 -0.00008 + 2 Stretch 1 6 1.41014 0.00014 + 3 Stretch 1 15 1.08353 0.00005 + 4 Stretch 2 4 1.39581 -0.00009 + 5 Stretch 2 7 1.39605 0.00003 + 6 Stretch 2 16 1.08315 -0.00005 + 7 Stretch 3 4 1.40090 0.00006 + 8 Stretch 3 17 1.08417 -0.00000 + 9 Stretch 4 18 1.08477 -0.00002 + 10 Stretch 5 12 1.49681 -0.00003 + 11 Stretch 5 19 1.09487 -0.00004 + 12 Stretch 5 20 1.09010 0.00002 + 13 Stretch 5 21 1.09354 -0.00003 + 14 Stretch 6 7 1.40934 -0.00012 + 15 Stretch 6 11 1.47881 0.00001 + 16 Stretch 7 13 1.40930 -0.00006 + 17 Stretch 8 11 1.23962 0.00011 + 18 Stretch 9 12 1.22496 0.00006 + 19 Stretch 10 11 1.38039 0.00004 + 20 Stretch 10 14 0.98192 0.00000 + 21 Stretch 12 13 1.40657 0.00006 + 22 Bend 1 3 4 119.63489 -0.00003 + 23 Bend 1 3 17 119.99462 0.00003 + 24 Bend 1 6 7 117.89333 -0.00001 + 25 Bend 1 6 11 115.69657 -0.00001 + 26 Bend 2 4 3 119.90976 0.00002 + 27 Bend 2 4 18 119.73339 0.00000 + 28 Bend 2 7 6 120.84699 0.00000 + 29 Bend 2 7 13 115.93777 -0.00001 + 30 Bend 3 1 6 121.48303 -0.00002 + 31 Bend 3 1 15 121.06405 0.00003 + 32 Bend 3 4 18 120.35562 -0.00002 + 33 Bend 4 2 7 120.22689 0.00003 + 34 Bend 4 2 16 121.43920 -0.00001 + 35 Bend 4 3 17 120.37024 -0.00000 + 36 Bend 5 12 9 127.60559 0.00001 + 37 Bend 5 12 13 109.59424 0.00001 + 38 Bend 6 1 15 117.45282 -0.00001 + 39 Bend 6 7 13 123.13433 0.00001 + 40 Bend 6 11 8 124.16294 0.00000 + 41 Bend 6 11 10 115.56570 0.00002 + 42 Bend 7 2 16 118.33368 -0.00002 + 43 Bend 7 6 11 126.40787 0.00001 + 44 Bend 7 13 12 120.81527 -0.00000 + 45 Bend 8 11 10 120.26301 -0.00002 + 46 Bend 9 12 13 122.79748 -0.00001 + 47 Bend 11 10 14 108.54064 -0.00003 + 48 Bend 12 5 19 108.89724 0.00003 + 49 Bend 12 5 20 109.67161 -0.00003 + 50 Bend 12 5 21 110.59695 -0.00001 + 51 Bend 19 5 20 109.81553 -0.00000 + 52 Bend 19 5 21 107.59929 0.00002 + 53 Bend 20 5 21 110.22304 -0.00000 + 54 Torsion 1 3 4 2 0.48879 0.00000 + 55 Torsion 1 3 4 18 -179.91521 -0.00001 + 56 Torsion 1 6 7 2 0.76465 -0.00000 + 57 Torsion 1 6 7 13 177.35940 0.00001 + 58 Torsion 1 6 11 8 3.86033 0.00000 + 59 Torsion 1 6 11 10 -175.08770 -0.00001 + 60 Torsion 2 4 3 17 -179.69362 -0.00000 + 61 Torsion 2 7 6 11 -178.66538 -0.00001 + 62 Torsion 2 7 13 12 -111.97618 0.00000 + 63 Torsion 3 1 6 7 -0.58937 0.00001 + 64 Torsion 3 1 6 11 178.90156 0.00002 + 65 Torsion 3 4 2 7 -0.31406 0.00000 + 66 Torsion 3 4 2 16 179.86633 0.00002 + 67 Torsion 4 2 7 6 -0.32548 -0.00001 + 68 Torsion 4 2 7 13 -177.15480 -0.00002 + 69 Torsion 4 3 1 6 -0.02907 -0.00001 + 70 Torsion 4 3 1 15 179.85299 0.00001 + 71 Torsion 5 12 13 7 -172.93751 -0.00002 + 72 Torsion 6 1 3 17 -179.84735 -0.00000 + 73 Torsion 6 7 2 16 179.49966 -0.00002 + 74 Torsion 6 7 13 12 71.27467 -0.00001 + 75 Torsion 6 11 10 14 -179.54048 -0.00003 + 76 Torsion 7 2 4 18 -179.91259 0.00002 + 77 Torsion 7 6 1 15 179.52448 -0.00002 + 78 Torsion 7 6 11 8 -176.69871 0.00002 + 79 Torsion 7 6 11 10 4.35326 0.00001 + 80 Torsion 7 13 12 9 7.61793 0.00001 + 81 Torsion 8 11 10 14 1.46730 -0.00004 + 82 Torsion 9 12 5 19 -112.73507 -0.00000 + 83 Torsion 9 12 5 20 7.45636 -0.00001 + 84 Torsion 9 12 5 21 129.22697 -0.00004 + 85 Torsion 11 6 1 15 -0.98459 -0.00000 + 86 Torsion 11 6 7 13 -2.07062 0.00000 + 87 Torsion 13 7 2 16 2.67035 -0.00003 + 88 Torsion 13 12 5 19 67.85428 0.00003 + 89 Torsion 13 12 5 20 -171.95428 0.00002 + 90 Torsion 13 12 5 21 -50.18368 -0.00001 + 91 Torsion 15 1 3 17 0.03470 0.00002 + 92 Torsion 16 2 4 18 0.26780 0.00003 + 93 Torsion 17 3 4 18 -0.09762 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2251.5 + Time prior to 1st pass: 2251.5 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956607252 -1.43D+03 1.14D-04 1.23D-04 2270.2 + d= 0,ls=0.0,diis 2 -648.4956936755 -3.30D-05 1.53D-05 1.33D-06 2276.0 + d= 0,ls=0.0,diis 3 -648.4956940038 -3.28D-07 6.34D-06 2.72D-07 2281.7 + + + Total DFT energy = -648.495694003817 + One electron energy = -2428.565672330515 + Coulomb energy = 1087.572388151001 + Exchange-Corr. energy = -86.121814802493 + Nuclear repulsion energy = 778.619404978190 + + Numeric. integr. density = 93.999968664237 + + Total iterative time = 30.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019860D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123359D+00 + MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323579 10 O s 83 0.301580 10 O s + 92 0.211354 11 C s 65 0.200934 8 O s + 114 0.191614 13 O s 69 0.184954 8 O s + 110 0.158308 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114006D+00 + MO Center= -2.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324807 13 O s 110 0.288862 13 O s + 74 0.215774 9 O s 78 0.210170 9 O s + 101 0.205825 12 C s 87 -0.171018 10 O s + 83 -0.158410 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040083D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353269 13 O s 74 0.350549 9 O s + 78 0.346804 9 O s 110 -0.279946 13 O s + 104 0.217065 12 C pz 73 -0.158724 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030272D+00 + MO Center= -2.3D+00, -2.0D-01, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377307 8 O s 65 0.351367 8 O s + 87 -0.352051 10 O s 83 -0.297175 10 O s + 94 -0.181689 11 C py 64 -0.160972 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821696D-01 + MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201892 6 C s 2 0.179624 1 C s + 56 0.172676 7 C s 11 0.169258 2 C s + 20 0.166767 3 C s 29 0.167525 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920344D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226486 4 C s 47 -0.221496 6 C s + 20 0.167683 3 C s 33 0.161503 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861386D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195114 1 C s 11 -0.191401 2 C s + 38 0.181047 5 C s 42 0.162524 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513349D-01 + MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261614 5 C s 42 0.240270 5 C s + 20 -0.185182 3 C s 11 0.154963 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837747D-01 + MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207885 11 C s 29 0.192678 4 C s + 96 0.171228 11 C s 84 0.167790 10 O px + 85 -0.162902 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471748D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258358 13 O py 20 -0.174249 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138560D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.219003 7 C px 85 -0.177431 10 O py + 48 -0.174223 6 C px 11 0.152594 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915122D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192762 13 O py 85 0.189832 10 O py + 58 0.183633 7 C py 94 -0.176325 11 C py + 48 -0.151932 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320102D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195181 3 C py 94 -0.194627 11 C py + 13 0.184974 2 C py 85 0.183854 10 O py + 124 0.161460 17 H s 6 -0.151020 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100733D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210811 8 O s 30 0.195165 4 C px + 57 -0.191131 7 C px 111 -0.170875 13 O px + 4 -0.164935 1 C py 12 0.158888 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989016D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286585 12 C py 41 0.217233 5 C pz + 76 0.209650 9 O py 40 -0.199426 5 C py + 105 0.173309 12 C s 78 -0.168987 9 O s + 101 0.168640 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863578D-01 + MO Center= 4.2D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203881 4 C px 51 0.164377 6 C s + 97 -0.159499 11 C px 85 -0.158066 10 O py + 126 0.157109 18 H s 102 0.153262 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731684D-01 + MO Center= 4.2D-01, 8.4D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300003 9 O s 77 0.263160 9 O pz + 113 -0.231698 13 O pz 74 0.155777 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710781D-01 + MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255568 8 O s 84 0.249720 10 O px + 87 0.211528 10 O s 66 -0.192901 8 O px + 67 -0.193799 8 O py 57 0.170290 7 C px + 21 0.161439 3 C px 31 -0.160926 4 C py + 3 -0.154366 1 C px 65 0.154914 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602300D-01 + MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216466 5 C px 102 0.194130 12 C px + 75 0.165458 9 O px 69 0.158582 8 O s + 86 -0.157349 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.535223D-01 + MO Center= -1.2D+00, 9.9D-02, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276910 11 C pz 86 0.256733 10 O pz + 68 0.254236 8 O pz 90 0.163619 10 O pz + 99 0.156641 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501851D-01 + MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230792 1 C py 12 0.228166 2 C px + 122 0.193274 16 H s 13 0.189217 2 C py + 3 0.175189 1 C px 120 -0.170552 15 H s + 49 -0.168433 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182547D-01 + MO Center= 5.1D-01, 2.7D+00, 1.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328279 5 C pz 130 0.252808 20 H s + 131 0.206241 20 H s 40 0.201726 5 C py + 132 -0.167154 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089797D-01 + MO Center= 4.6D-01, 3.4D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271966 9 O pz 104 -0.194434 12 C pz + 113 0.195146 13 O pz 22 0.183357 3 C py + 81 0.152316 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039373D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281378 8 O px 84 0.279978 10 O px + 53 -0.179041 6 C py 85 0.178131 10 O py + 87 0.178660 10 O s 97 0.174705 11 C px + 70 0.169862 8 O px 93 -0.157963 11 C px + 51 -0.154153 6 C s 88 0.151660 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933465D-01 + MO Center= 7.2D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252260 13 O px 39 -0.235341 5 C px + 21 -0.219020 3 C px 30 0.202809 4 C px + 3 0.184689 1 C px 115 0.154381 13 O px + 128 0.151228 19 H s 75 0.150298 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.834620D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216901 4 C py 4 0.198759 1 C py + 22 -0.194089 3 C py 13 -0.167770 2 C py + 23 0.164717 3 C pz 124 0.162776 17 H s + 14 0.161592 2 C pz 125 0.150788 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691677D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290895 9 O px 102 0.196835 12 C px + 79 0.184171 9 O px 57 -0.180504 7 C px + 30 -0.170299 4 C px 3 -0.164733 1 C px + 21 0.159487 3 C px 39 -0.153234 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638639D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272464 13 O pz 117 0.187637 13 O pz + 5 -0.185291 1 C pz 32 -0.184890 4 C pz + 112 -0.170310 13 O py 49 -0.158504 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.252148D-01 + MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.423126 10 O pz 68 -0.369408 8 O pz + 90 0.332526 10 O pz 72 -0.260646 8 O pz + 111 0.201882 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.140858D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.428911 13 O px 75 -0.343412 9 O px + 115 0.317623 13 O px 79 -0.242737 9 O px + 86 -0.205156 10 O pz 90 -0.150549 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885103D-01 + MO Center= -1.8D+00, -1.8D-01, 3.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437664 8 O py 71 0.288669 8 O py + 66 -0.278917 8 O px 76 -0.266940 9 O py + 51 0.253524 6 C s 85 0.204685 10 O py + 98 0.200689 11 C py 89 0.196657 10 O py + 87 -0.174311 10 O s 70 -0.172650 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.846653D-01 + MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483856 9 O py 80 0.314463 9 O py + 67 0.234607 8 O py 42 -0.201767 5 C s + 114 0.183150 13 O s 71 0.159009 8 O py + 107 0.153529 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732490D-01 + MO Center= 3.8D-01, -1.4D+00, -1.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317123 6 C pz 32 0.288443 4 C pz + 14 0.235208 2 C pz 54 -0.230427 6 C pz + 5 -0.227938 1 C pz 68 0.220379 8 O pz + 36 0.204943 4 C pz 18 0.163949 2 C pz + 72 0.161155 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605712D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293043 3 C pz 59 -0.288149 7 C pz + 113 0.245759 13 O pz 14 -0.221960 2 C pz + 27 0.212327 3 C pz 117 0.200308 13 O pz + 5 0.195793 1 C pz 63 -0.173983 7 C pz + 18 -0.169121 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.439319D-02 + MO Center= -4.0D-01, -1.0D+00, -7.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327214 11 C pz 36 0.318046 4 C pz + 54 0.277112 6 C pz 32 0.274707 4 C pz + 68 -0.271917 8 O pz 72 -0.261420 8 O pz + 9 -0.251445 1 C pz 99 0.245905 11 C pz + 59 -0.232319 7 C pz 63 -0.230489 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.008643D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379330 2 C pz 9 0.368717 1 C pz + 27 -0.332982 3 C pz 63 -0.299279 7 C pz + 102 0.292579 12 C px 14 0.286364 2 C pz + 5 0.279872 1 C pz 59 -0.281217 7 C pz + 106 0.258037 12 C px 23 -0.250139 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.962763D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475365 12 C px 106 0.401356 12 C px + 79 -0.337026 9 O px 129 0.336069 19 H s + 75 -0.332280 9 O px 133 -0.254025 21 H s + 27 0.237433 3 C pz 63 0.235469 7 C pz + 15 0.215727 2 C s 9 -0.210869 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922905D-02 + MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448766 4 C pz 95 -0.437820 11 C pz + 99 -0.422577 11 C pz 27 -0.327503 3 C pz + 54 0.325542 6 C pz 18 -0.310450 2 C pz + 32 0.289078 4 C pz 72 0.271492 8 O pz + 50 0.259565 6 C pz 68 0.250009 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.900261D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323291 14 H s 87 -0.823574 10 O s + 96 0.507311 11 C s 52 0.444086 6 C px + 88 0.437861 10 O px 42 -0.382333 5 C s + 129 0.377659 19 H s 60 -0.372332 7 C s + 84 0.273141 10 O px 51 -0.270694 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.469510D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966196 18 H s 123 0.824560 16 H s + 33 -0.804693 4 C s 125 0.737206 17 H s + 24 -0.665497 3 C s 42 0.559509 5 C s + 121 0.499084 15 H s 15 -0.474495 2 C s + 114 0.460766 13 O s 6 -0.438351 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.114381D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114216 5 C s 133 -1.071417 21 H s + 131 -0.996316 20 H s 129 -0.856442 19 H s + 105 -0.634670 12 C s 114 0.458253 13 O s + 125 -0.420281 17 H s 123 -0.392341 16 H s + 119 0.367665 14 H s 127 -0.333924 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284140D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.026368 17 H s 133 -0.876529 21 H s + 24 -0.715678 3 C s 45 -0.712390 5 C pz + 129 -0.691115 19 H s 114 -0.576846 13 O s + 131 0.534103 20 H s 42 0.516606 5 C s + 26 0.492460 3 C py 127 0.453927 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409710D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258884 16 H s 24 0.997506 3 C s + 121 -0.950109 15 H s 15 -0.926684 2 C s + 125 -0.830120 17 H s 33 -0.654987 4 C s + 127 0.638549 18 H s 7 -0.590944 1 C px + 6 0.587471 1 C s 16 -0.475081 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509840D-01 + MO Center= 4.4D-01, -8.7D-01, -2.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.722078 12 C s 131 -0.553814 20 H s + 33 0.526488 4 C s 54 0.519165 6 C pz + 127 -0.518911 18 H s 9 -0.478050 1 C pz + 44 0.447336 5 C py 121 0.428408 15 H s + 27 0.423382 3 C pz 6 -0.414720 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582089D-01 + MO Center= 6.7D-01, 1.6D+00, -2.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.303251 20 H s 133 -0.972865 21 H s + 6 -0.679053 1 C s 45 -0.638346 5 C pz + 127 -0.632897 18 H s 121 0.629449 15 H s + 96 0.624843 11 C s 44 -0.613544 5 C py + 43 0.587376 5 C px 15 -0.569811 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673641D-01 + MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.464214 18 H s 123 -1.161619 16 H s + 129 0.992076 19 H s 16 0.966386 2 C px + 34 -0.954701 4 C px 33 -0.890189 4 C s + 6 0.859319 1 C s 43 0.771044 5 C px + 125 -0.694069 17 H s 133 -0.652353 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728632D-01 + MO Center= 6.5D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168267 19 H s 133 -0.935821 21 H s + 43 0.922101 5 C px 123 0.830449 16 H s + 131 -0.735515 20 H s 16 -0.644590 2 C px + 105 0.633278 12 C s 127 -0.608105 18 H s + 44 0.603542 5 C py 125 0.585294 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836643D-01 + MO Center= 3.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.434131 15 H s 125 -1.135116 17 H s + 15 -1.054032 2 C s 60 0.986011 7 C s + 105 0.979140 12 C s 24 0.911646 3 C s + 8 0.782583 1 C py 26 -0.780364 3 C py + 7 0.700019 1 C px 35 0.674583 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147689D-01 + MO Center= -9.4D-01, -1.0D-02, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.995192 11 C s 6 1.215949 1 C s + 105 1.101648 12 C s 52 0.875423 6 C px + 33 -0.783848 4 C s 121 -0.779448 15 H s + 51 -0.596266 6 C s 89 0.576379 10 O py + 87 -0.543458 10 O s 25 0.503695 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279555D-01 + MO Center= 5.6D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.973009 12 C s 42 -1.293751 5 C s + 96 -1.009343 11 C s 44 0.999600 5 C py + 24 -0.842893 3 C s 45 -0.713619 5 C pz + 107 0.699787 12 C py 60 -0.631186 7 C s + 51 0.588064 6 C s 15 0.546771 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407599D-01 + MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.149745 7 C s 33 -1.040808 4 C s + 16 0.986942 2 C px 51 -0.989482 6 C s + 26 0.942247 3 C py 125 0.832438 17 H s + 62 -0.730910 7 C py 17 -0.679740 2 C py + 98 -0.657222 11 C py 69 -0.596852 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690272D-01 + MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.560277 12 C py 42 1.439292 5 C s + 44 -1.013897 5 C py 6 -0.740388 1 C s + 53 -0.739742 6 C py 78 -0.720567 9 O s + 8 -0.676598 1 C py 24 -0.667636 3 C s + 45 0.622378 5 C pz 108 0.607716 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806422D-01 + MO Center= 1.4D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985006 4 C s 6 -1.478267 1 C s + 25 -1.410007 3 C px 96 1.121476 11 C s + 17 1.006754 2 C py 34 -0.981525 4 C px + 69 -0.893264 8 O s 97 -0.868035 11 C px + 51 0.791965 6 C s 7 -0.619235 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121451D-01 + MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.299833 3 C s 108 1.528863 12 C pz + 78 -1.335928 9 O s 7 -1.260026 1 C px + 53 1.126843 6 C py 8 1.092930 1 C py + 26 1.012514 3 C py 34 0.920144 4 C px + 35 0.881662 4 C py 60 -0.839391 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.158151D-01 + MO Center= 7.4D-01, -1.1D+00, -1.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.494455 2 C s 35 -1.545862 4 C py + 6 1.210470 1 C s 24 -1.155693 3 C s + 97 -1.120518 11 C px 16 -0.994478 2 C px + 61 -0.980848 7 C px 52 -0.938907 6 C px + 51 -0.906418 6 C s 8 0.877317 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.374329D-01 + MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.211219 7 C s 108 1.878062 12 C pz + 51 1.598355 6 C s 8 -1.527110 1 C py + 53 -1.480115 6 C py 78 -1.273386 9 O s + 6 -1.095628 1 C s 24 -1.004500 3 C s + 17 -0.939402 2 C py 116 0.894198 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.596108D-01 + MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905536 6 C s 97 -2.018984 11 C px + 33 -1.670812 4 C s 52 -1.475409 6 C px + 17 -1.438121 2 C py 96 -1.410808 11 C s + 61 1.128994 7 C px 53 0.893229 6 C py + 35 -0.674663 4 C py 69 -0.621816 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.943953D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269652 1 C s 60 -2.179388 7 C s + 25 1.977873 3 C px 51 1.960544 6 C s + 98 -1.350903 11 C py 35 1.296597 4 C py + 69 -1.289469 8 O s 52 1.277614 6 C px + 61 1.178931 7 C px 15 -1.081307 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.920922D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.445553 1 C s 53 2.332927 6 C py + 15 -2.288626 2 C s 24 -2.018762 3 C s + 33 2.001014 4 C s 8 1.750628 1 C py + 16 1.696854 2 C px 34 -1.679325 4 C px + 62 -1.662922 7 C py 26 -1.497045 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988804D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.156257 6 C py 6 2.007568 1 C s + 15 -1.843892 2 C s 8 1.681084 1 C py + 24 -1.668820 3 C s 61 1.665782 7 C px + 34 -1.635138 4 C px 33 1.556956 4 C s + 16 1.485447 2 C px 26 -1.312557 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118704D-01 + MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.498920 6 C px 6 -1.319069 1 C s + 33 -1.296483 4 C s 15 1.199173 2 C s + 60 -1.186910 7 C s 7 -1.164076 1 C px + 24 1.160551 3 C s 35 -1.109232 4 C py + 62 1.060857 7 C py 61 0.887577 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02588901 y = -0.01504567 z = 0.08619908 + + moments of inertia (a.u.) + ------------------ + 2475.616539296336 83.186812721870 64.140838763394 + 83.186812721870 1589.455227283842 -42.628091121492 + 64.140838763394 -42.628091121492 3662.773479164383 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673785 -0.368553 -0.368553 1.410892 + 1 0 1 0 0.239302 -0.490485 -0.490485 1.220272 + 1 0 0 1 -0.795514 -3.545703 -3.545703 6.295891 + + 2 2 0 0 -51.887975 -399.665391 -399.665391 747.442806 + 2 1 1 0 -6.463967 24.739130 24.739130 -55.942227 + 2 1 0 1 0.510314 18.456168 18.456168 -36.402023 + 2 0 2 0 -44.682548 -659.525595 -659.525595 1274.368642 + 2 0 1 1 -2.816255 -6.073406 -6.073406 9.330556 + 2 0 0 2 -60.401306 -83.187618 -83.187618 105.973930 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-1.4D-06 hess= 5.9D-07 energy= -648.495694 mode=accept + new step= 1.00 predicted energy= -648.495694 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32749149 -2.30970990 0.20387003 + 2 C 6.0000 1.99162856 -0.87592163 -0.36592326 + 3 C 6.0000 0.89713727 -2.97051144 0.15911130 + 4 C 6.0000 2.06284784 -2.25030458 -0.13230999 + 5 C 6.0000 0.44377339 3.47791639 -0.27669467 + 6 C 6.0000 -0.42582477 -0.92420424 -0.03874915 + 7 C 6.0000 0.76151526 -0.21767337 -0.31703724 + 8 O 8.0000 -2.80234595 -1.00946670 0.31730022 + 9 O 8.0000 0.40427900 1.84605548 1.54372454 + 10 O 8.0000 -1.89743005 0.97527787 -0.32189292 + 11 C 6.0000 -1.79136379 -0.35913171 0.01478614 + 12 C 6.0000 0.52532796 2.12435249 0.35699449 + 13 O 8.0000 0.78453308 1.15634068 -0.62994331 + 14 H 1.0000 -2.83881323 1.24339364 -0.24388944 + 15 H 1.0000 -1.24361509 -2.84477081 0.42360498 + 16 H 1.0000 2.87736364 -0.29443237 -0.59108076 + 17 H 1.0000 0.94446833 -4.03731672 0.34661030 + 18 H 1.0000 3.02290697 -2.75386505 -0.17164163 + 19 H 1.0000 -0.45212011 3.52165682 -0.90465293 + 20 H 1.0000 0.39017271 4.24345564 0.49747316 + 21 H 1.0000 1.30865855 3.65308838 -0.92257565 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6194049782 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4108918626 1.2202721501 6.2958910605 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495694003817 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618869 -4.364719 0.385259 0.000033 -0.000068 0.000043 + 2 C 3.763632 -1.655252 -0.691495 0.000015 -0.000007 0.000116 + 3 C 1.695344 -5.613453 0.300677 -0.000151 -0.000024 0.000054 + 4 C 3.898217 -4.252459 -0.250030 0.000081 0.000090 -0.000121 + 5 C 0.838610 6.572309 -0.522877 -0.000044 -0.000058 -0.000035 + 6 C -0.804692 -1.746493 -0.073225 0.000065 0.000097 -0.000101 + 7 C 1.439055 -0.411343 -0.599114 -0.000118 -0.000017 0.000026 + 8 O -5.295666 -1.907615 0.599610 -0.000024 -0.000007 0.000032 + 9 O 0.763977 3.488539 2.917216 0.000048 -0.000004 -0.000020 + 10 O -3.585623 1.843008 -0.608289 0.000014 -0.000002 0.000070 + 11 C -3.385187 -0.678661 0.027942 0.000073 0.000022 -0.000041 + 12 C 0.992726 4.014444 0.674622 -0.000109 0.000062 -0.000007 + 13 O 1.482553 2.185167 -1.190420 0.000033 -0.000047 0.000032 + 14 H -5.364579 2.349673 -0.460884 -0.000017 -0.000014 -0.000041 + 15 H -2.350092 -5.375837 0.800497 0.000001 0.000016 -0.000000 + 16 H 5.437429 -0.556396 -1.116981 -0.000008 -0.000006 -0.000088 + 17 H 1.784786 -7.629422 0.654998 0.000031 -0.000022 -0.000043 + 18 H 5.712466 -5.204050 -0.324356 0.000018 -0.000027 0.000071 + 19 H -0.854383 6.654966 -1.709546 0.000020 0.000012 0.000019 + 20 H 0.737320 8.018968 0.940088 0.000027 0.000003 0.000003 + 21 H 2.473006 6.903336 -1.743415 0.000013 0.000002 0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.83 | + ---------------------------------------- + | WALL | 0.07 | 15.84 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -648.49569400 -8.1D-07 0.00011 0.00002 0.00379 0.01243 2440.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39226 -0.00004 + 2 Stretch 1 6 1.41002 0.00006 + 3 Stretch 1 15 1.08345 -0.00001 + 4 Stretch 2 4 1.39591 -0.00002 + 5 Stretch 2 7 1.39602 0.00003 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40089 0.00008 + 8 Stretch 3 17 1.08419 0.00002 + 9 Stretch 4 18 1.08482 0.00003 + 10 Stretch 5 12 1.49678 -0.00005 + 11 Stretch 5 19 1.09493 -0.00003 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09356 -0.00001 + 14 Stretch 6 7 1.40940 -0.00011 + 15 Stretch 6 11 1.47881 -0.00004 + 16 Stretch 7 13 1.40938 -0.00004 + 17 Stretch 8 11 1.23957 0.00003 + 18 Stretch 9 12 1.22492 -0.00002 + 19 Stretch 10 11 1.38031 -0.00002 + 20 Stretch 10 14 0.98192 0.00001 + 21 Stretch 12 13 1.40651 0.00001 + 22 Bend 1 3 4 119.64414 -0.00002 + 23 Bend 1 3 17 119.99043 0.00003 + 24 Bend 1 6 7 117.89206 0.00003 + 25 Bend 1 6 11 115.69868 -0.00001 + 26 Bend 2 4 3 119.90311 -0.00002 + 27 Bend 2 4 18 119.74317 0.00003 + 28 Bend 2 7 6 120.85521 0.00002 + 29 Bend 2 7 13 115.94584 -0.00001 + 30 Bend 3 1 6 121.47892 -0.00001 + 31 Bend 3 1 15 121.05655 0.00001 + 32 Bend 3 4 18 120.35267 -0.00001 + 33 Bend 4 2 7 120.22139 0.00000 + 34 Bend 4 2 16 121.44007 0.00000 + 35 Bend 4 3 17 120.36522 -0.00001 + 36 Bend 5 12 9 127.60697 0.00001 + 37 Bend 5 12 13 109.59385 0.00001 + 38 Bend 6 1 15 117.46412 -0.00000 + 39 Bend 6 7 13 123.11464 -0.00001 + 40 Bend 6 11 8 124.15834 -0.00000 + 41 Bend 6 11 10 115.56496 0.00001 + 42 Bend 7 2 16 118.33826 -0.00000 + 43 Bend 7 6 11 126.40666 -0.00002 + 44 Bend 7 13 12 120.80832 0.00001 + 45 Bend 8 11 10 120.26861 -0.00001 + 46 Bend 9 12 13 122.79680 -0.00001 + 47 Bend 11 10 14 108.55805 -0.00001 + 48 Bend 12 5 19 108.87570 0.00002 + 49 Bend 12 5 20 109.69969 -0.00000 + 50 Bend 12 5 21 110.59843 -0.00001 + 51 Bend 19 5 20 109.81725 0.00000 + 52 Bend 19 5 21 107.57729 0.00001 + 53 Bend 20 5 21 110.23387 -0.00001 + 54 Torsion 1 3 4 2 0.46863 -0.00000 + 55 Torsion 1 3 4 18 -179.90621 -0.00001 + 56 Torsion 1 6 7 2 0.76276 0.00000 + 57 Torsion 1 6 7 13 177.28681 0.00000 + 58 Torsion 1 6 11 8 3.66102 -0.00000 + 59 Torsion 1 6 11 10 -175.30337 -0.00001 + 60 Torsion 2 4 3 17 -179.69831 -0.00001 + 61 Torsion 2 7 6 11 -178.62329 -0.00000 + 62 Torsion 2 7 13 12 -111.84622 -0.00001 + 63 Torsion 3 1 6 7 -0.62984 -0.00000 + 64 Torsion 3 1 6 11 178.82180 0.00000 + 65 Torsion 3 4 2 7 -0.33553 -0.00000 + 66 Torsion 3 4 2 16 179.85826 0.00002 + 67 Torsion 4 2 7 6 -0.29289 0.00000 + 68 Torsion 4 2 7 13 -177.05543 0.00000 + 69 Torsion 4 3 1 6 0.02276 0.00000 + 70 Torsion 4 3 1 15 179.78432 -0.00000 + 71 Torsion 5 12 13 7 -172.91621 -0.00002 + 72 Torsion 6 1 3 17 -179.81094 0.00001 + 73 Torsion 6 7 2 16 179.51926 -0.00002 + 74 Torsion 6 7 13 12 71.47205 -0.00000 + 75 Torsion 6 11 10 14 -179.46840 -0.00002 + 76 Torsion 7 2 4 18 -179.96300 0.00001 + 77 Torsion 7 6 1 15 179.60035 -0.00000 + 78 Torsion 7 6 11 8 -176.94117 0.00000 + 79 Torsion 7 6 11 10 4.09444 -0.00000 + 80 Torsion 7 13 12 9 7.60579 0.00001 + 81 Torsion 8 11 10 14 1.52382 -0.00002 + 82 Torsion 9 12 5 19 -112.46400 -0.00001 + 83 Torsion 9 12 5 20 7.73330 -0.00000 + 84 Torsion 9 12 5 21 129.53708 -0.00002 + 85 Torsion 11 6 1 15 -0.94800 0.00000 + 86 Torsion 11 6 7 13 -2.09924 -0.00000 + 87 Torsion 13 7 2 16 2.75671 -0.00002 + 88 Torsion 13 12 5 19 68.08988 0.00001 + 89 Torsion 13 12 5 20 -171.71283 0.00002 + 90 Torsion 13 12 5 21 -49.90905 0.00000 + 91 Torsion 15 1 3 17 -0.04937 0.00001 + 92 Torsion 16 2 4 18 0.23080 0.00003 + 93 Torsion 17 3 4 18 -0.07315 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2313.2 + Time prior to 1st pass: 2313.2 + + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956936360 -1.43D+03 2.32D-05 2.86D-06 2331.8 + d= 0,ls=0.0,diis 2 -648.4956941203 -4.84D-07 1.50D-05 2.00D-06 2337.6 + d= 0,ls=0.0,diis 3 -648.4956941674 -4.71D-08 7.74D-06 1.72D-06 2343.3 + + + Total DFT energy = -648.495694167443 + One electron energy = -2428.544206845956 + Coulomb energy = 1087.563011046590 + Exchange-Corr. energy = -86.121628431890 + Nuclear repulsion energy = 778.607130063813 + + Numeric. integr. density = 93.999968678882 + + Total iterative time = 30.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019861D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123344D+00 + MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323584 10 O s 83 0.301599 10 O s + 92 0.211481 11 C s 65 0.201177 8 O s + 114 0.191354 13 O s 69 0.185183 8 O s + 110 0.158076 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113990D+00 + MO Center= -2.5D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324942 13 O s 110 0.288984 13 O s + 74 0.215869 9 O s 78 0.210263 9 O s + 101 0.205914 12 C s 87 -0.170675 10 O s + 83 -0.158098 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040065D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.353261 13 O s 74 0.350545 9 O s + 78 0.346811 9 O s 110 -0.279943 13 O s + 104 0.217057 12 C pz 73 -0.158722 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030303D+00 + MO Center= -2.3D+00, -2.0D-01, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377197 8 O s 65 0.351263 8 O s + 87 -0.352183 10 O s 83 -0.297307 10 O s + 94 -0.181661 11 C py 64 -0.160922 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821695D-01 + MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201819 6 C s 2 0.179624 1 C s + 56 0.172639 7 C s 11 0.169288 2 C s + 20 0.166822 3 C s 29 0.167595 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920267D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226566 4 C s 47 -0.221678 6 C s + 20 0.167578 3 C s 33 0.161558 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861351D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195143 1 C s 11 -0.191350 2 C s + 38 0.181071 5 C s 42 0.162543 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513205D-01 + MO Center= 6.3D-01, 7.7D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261695 5 C s 42 0.240347 5 C s + 20 -0.185134 3 C s 11 0.154940 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837700D-01 + MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207901 11 C s 29 0.192658 4 C s + 96 0.171229 11 C s 84 0.167751 10 O px + 85 -0.162972 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471689D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258356 13 O py 20 -0.174234 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138427D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218974 7 C px 85 -0.177550 10 O py + 48 -0.174139 6 C px 11 0.152601 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915048D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192840 13 O py 85 0.189750 10 O py + 58 0.183694 7 C py 94 -0.176227 11 C py + 48 -0.151947 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320098D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.195212 3 C py 94 -0.194626 11 C py + 13 0.184974 2 C py 85 0.183921 10 O py + 124 0.161452 17 H s 6 -0.151046 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100744D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210785 8 O s 30 0.195315 4 C px + 57 -0.191183 7 C px 111 -0.170818 13 O px + 4 -0.164908 1 C py 12 0.158880 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.988870D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286530 12 C py 41 0.217253 5 C pz + 76 0.209633 9 O py 40 -0.199338 5 C py + 105 0.173343 12 C s 78 -0.169081 9 O s + 101 0.168674 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863521D-01 + MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203805 4 C px 51 0.164429 6 C s + 97 -0.159512 11 C px 85 -0.158016 10 O py + 126 0.157098 18 H s 102 0.153241 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731581D-01 + MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300253 9 O s 77 0.263432 9 O pz + 113 -0.231665 13 O pz 74 0.155922 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710825D-01 + MO Center= -9.8D-01, -7.6D-01, 5.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255605 8 O s 84 0.249870 10 O px + 87 0.211744 10 O s 67 -0.194101 8 O py + 66 -0.192761 8 O px 57 0.170847 7 C px + 21 0.161530 3 C px 31 -0.160498 4 C py + 3 -0.154332 1 C px 65 0.154888 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602183D-01 + MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216269 5 C px 102 0.194121 12 C px + 75 0.165516 9 O px 69 0.158071 8 O s + 86 -0.157271 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.535180D-01 + MO Center= -1.2D+00, 9.5D-02, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276612 11 C pz 86 0.256513 10 O pz + 68 0.254334 8 O pz 90 0.163478 10 O pz + 99 0.156577 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501941D-01 + MO Center= 5.9D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230740 1 C py 12 0.227964 2 C px + 122 0.193143 16 H s 13 0.189175 2 C py + 3 0.174904 1 C px 120 -0.170392 15 H s + 49 -0.168523 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182648D-01 + MO Center= 5.1D-01, 2.7D+00, 1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328292 5 C pz 130 0.252791 20 H s + 131 0.206220 20 H s 40 0.201730 5 C py + 132 -0.167275 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089653D-01 + MO Center= 4.5D-01, 3.3D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271876 9 O pz 104 -0.194374 12 C pz + 113 0.195057 13 O pz 22 0.183368 3 C py + 81 0.152277 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039233D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281164 8 O px 84 0.280153 10 O px + 53 -0.178980 6 C py 85 0.178055 10 O py + 87 0.178802 10 O s 97 0.174820 11 C px + 70 0.169746 8 O px 93 -0.157625 11 C px + 51 -0.153893 6 C s 88 0.151786 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933452D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252331 13 O px 39 -0.235686 5 C px + 21 -0.218973 3 C px 30 0.202640 4 C px + 3 0.184732 1 C px 115 0.154429 13 O px + 128 0.151462 19 H s 75 0.150201 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.834722D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216842 4 C py 4 0.198645 1 C py + 22 -0.194044 3 C py 13 -0.167825 2 C py + 23 0.164793 3 C pz 124 0.162717 17 H s + 14 0.161600 2 C pz 125 0.150725 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691650D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290901 9 O px 102 0.196762 12 C px + 79 0.184177 9 O px 57 -0.180639 7 C px + 30 -0.170326 4 C px 3 -0.164826 1 C px + 21 0.159632 3 C px 39 -0.153389 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638606D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272645 13 O pz 117 0.187749 13 O pz + 5 -0.185197 1 C pz 32 -0.184908 4 C pz + 112 -0.170447 13 O py 49 -0.158537 6 C py + 77 0.150191 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252122D-01 + MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.423362 10 O pz 68 -0.369505 8 O pz + 90 0.332697 10 O pz 72 -0.260722 8 O pz + 111 0.201402 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.140883D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.429115 13 O px 75 -0.343553 9 O px + 115 0.317779 13 O px 79 -0.242849 9 O px + 86 -0.204665 10 O pz 90 -0.150172 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885363D-01 + MO Center= -1.8D+00, -1.9D-01, 3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.438607 8 O py 71 0.289306 8 O py + 66 -0.279535 8 O px 76 -0.264865 9 O py + 51 0.253916 6 C s 85 0.205173 10 O py + 98 0.200997 11 C py 89 0.197097 10 O py + 87 -0.174628 10 O s 70 -0.173028 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.846737D-01 + MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484956 9 O py 80 0.315176 9 O py + 67 0.232721 8 O py 42 -0.202050 5 C s + 114 0.183643 13 O s 71 0.157766 8 O py + 107 0.153886 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732578D-01 + MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.317144 6 C pz 32 0.288417 4 C pz + 14 0.235154 2 C pz 54 -0.230422 6 C pz + 5 -0.227993 1 C pz 68 0.220283 8 O pz + 36 0.204930 4 C pz 18 0.163925 2 C pz + 72 0.161077 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605703D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293027 3 C pz 59 -0.288176 7 C pz + 113 0.245754 13 O pz 14 -0.222032 2 C pz + 27 0.212304 3 C pz 117 0.200294 13 O pz + 5 0.195706 1 C pz 63 -0.174019 7 C pz + 18 -0.169146 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.439253D-02 + MO Center= -4.0D-01, -1.0D+00, -7.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327176 11 C pz 36 0.318083 4 C pz + 54 0.277099 6 C pz 32 0.274719 4 C pz + 68 -0.271855 8 O pz 72 -0.261348 8 O pz + 9 -0.251523 1 C pz 99 0.245909 11 C pz + 59 -0.232282 7 C pz 63 -0.230451 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.009332D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379425 2 C pz 9 0.368712 1 C pz + 27 -0.332925 3 C pz 63 -0.299308 7 C pz + 102 0.292633 12 C px 14 0.286400 2 C pz + 5 0.279855 1 C pz 59 -0.281219 7 C pz + 106 0.258076 12 C px 23 -0.250094 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.951781D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475298 12 C px 106 0.401357 12 C px + 79 -0.336973 9 O px 129 0.336243 19 H s + 75 -0.332222 9 O px 133 -0.253684 21 H s + 27 0.237530 3 C pz 63 0.235520 7 C pz + 15 0.215667 2 C s 9 -0.210968 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922481D-02 + MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448726 4 C pz 95 -0.437779 11 C pz + 99 -0.422537 11 C pz 27 -0.327434 3 C pz + 54 0.325524 6 C pz 18 -0.310495 2 C pz + 32 0.289049 4 C pz 72 0.271454 8 O pz + 50 0.259567 6 C pz 68 0.249993 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.900358D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323206 14 H s 87 -0.823609 10 O s + 96 0.507258 11 C s 52 0.443968 6 C px + 88 0.437745 10 O px 42 -0.382697 5 C s + 129 0.377991 19 H s 60 -0.372207 7 C s + 84 0.273046 10 O px 51 -0.270550 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.468608D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966201 18 H s 123 0.824627 16 H s + 33 -0.804726 4 C s 125 0.737213 17 H s + 24 -0.665457 3 C s 42 0.559375 5 C s + 121 0.499198 15 H s 15 -0.474555 2 C s + 114 0.460624 13 O s 6 -0.438420 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.114542D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.113788 5 C s 133 -1.071056 21 H s + 131 -0.996734 20 H s 129 -0.855671 19 H s + 105 -0.634700 12 C s 114 0.458530 13 O s + 125 -0.420644 17 H s 123 -0.392105 16 H s + 119 0.367802 14 H s 127 -0.334178 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284221D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.026547 17 H s 133 -0.876758 21 H s + 24 -0.716023 3 C s 45 -0.712335 5 C pz + 129 -0.691366 19 H s 114 -0.576680 13 O s + 131 0.533170 20 H s 42 0.517419 5 C s + 26 0.492405 3 C py 127 0.453318 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409541D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.257928 16 H s 24 0.997052 3 C s + 121 -0.949950 15 H s 15 -0.926295 2 C s + 125 -0.829666 17 H s 33 -0.654935 4 C s + 127 0.638804 18 H s 7 -0.590907 1 C px + 6 0.587713 1 C s 16 -0.474647 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509841D-01 + MO Center= 4.5D-01, -8.8D-01, -2.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.720817 12 C s 131 -0.551173 20 H s + 33 0.528397 4 C s 54 0.519196 6 C pz + 127 -0.520493 18 H s 9 -0.478248 1 C pz + 44 0.445955 5 C py 121 0.430209 15 H s + 27 0.423610 3 C pz 6 -0.416220 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582086D-01 + MO Center= 6.7D-01, 1.6D+00, -2.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.303975 20 H s 133 -0.974888 21 H s + 6 -0.677101 1 C s 45 -0.638966 5 C pz + 127 -0.631020 18 H s 121 0.627789 15 H s + 96 0.624066 11 C s 44 -0.613892 5 C py + 43 0.588762 5 C px 15 -0.569551 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673573D-01 + MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.464922 18 H s 123 -1.163152 16 H s + 129 0.991008 19 H s 16 0.966814 2 C px + 34 -0.955351 4 C px 33 -0.890458 4 C s + 6 0.859985 1 C s 43 0.769872 5 C px + 125 -0.692830 17 H s 133 -0.650657 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728692D-01 + MO Center= 6.4D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168735 19 H s 133 -0.934961 21 H s + 43 0.921864 5 C px 123 0.829663 16 H s + 131 -0.736645 20 H s 16 -0.644417 2 C px + 105 0.632865 12 C s 127 -0.607347 18 H s + 44 0.604059 5 C py 125 0.585964 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836592D-01 + MO Center= 3.4D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.433654 15 H s 125 -1.135477 17 H s + 15 -1.054417 2 C s 60 0.985949 7 C s + 105 0.979399 12 C s 24 0.912076 3 C s + 8 0.782875 1 C py 26 -0.780569 3 C py + 7 0.699548 1 C px 35 0.674613 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147666D-01 + MO Center= -9.3D-01, -7.9D-03, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.993513 11 C s 6 1.215534 1 C s + 105 1.105431 12 C s 52 0.875003 6 C px + 33 -0.783668 4 C s 121 -0.779593 15 H s + 51 -0.595556 6 C s 89 0.575535 10 O py + 87 -0.542691 10 O s 25 0.503766 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279541D-01 + MO Center= 5.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.970867 12 C s 42 -1.292946 5 C s + 96 -1.014258 11 C s 44 0.998568 5 C py + 24 -0.842004 3 C s 45 -0.713000 5 C pz + 107 0.699392 12 C py 60 -0.632951 7 C s + 51 0.590397 6 C s 15 0.545692 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407400D-01 + MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148951 7 C s 33 -1.038945 4 C s + 16 0.986712 2 C px 51 -0.988900 6 C s + 26 0.941499 3 C py 125 0.832180 17 H s + 62 -0.731290 7 C py 17 -0.678813 2 C py + 98 -0.657364 11 C py 69 -0.596259 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690344D-01 + MO Center= 4.1D-01, 1.2D+00, 8.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 -1.560647 12 C py 42 1.439267 5 C s + 44 -1.013892 5 C py 6 -0.739173 1 C s + 53 -0.739096 6 C py 78 -0.721505 9 O s + 8 -0.676205 1 C py 24 -0.667204 3 C s + 45 0.622277 5 C pz 108 0.608618 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806492D-01 + MO Center= 1.5D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.986912 4 C s 6 -1.479537 1 C s + 25 -1.411041 3 C px 96 1.121551 11 C s + 17 1.008286 2 C py 34 -0.981995 4 C px + 69 -0.893459 8 O s 97 -0.868145 11 C px + 51 0.793244 6 C s 7 -0.620156 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121278D-01 + MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.304090 3 C s 108 1.526147 12 C pz + 78 -1.333510 9 O s 7 -1.261912 1 C px + 53 1.126161 6 C py 8 1.091588 1 C py + 26 1.014749 3 C py 34 0.921962 4 C px + 35 0.885298 4 C py 60 -0.837724 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157942D-01 + MO Center= 7.4D-01, -1.1D+00, -1.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.492660 2 C s 35 -1.543472 4 C py + 6 1.209352 1 C s 24 -1.149716 3 C s + 97 -1.121626 11 C px 16 -0.995255 2 C px + 61 -0.980646 7 C px 52 -0.938834 6 C px + 51 -0.907081 6 C s 8 0.880383 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.374478D-01 + MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.210669 7 C s 108 1.878541 12 C pz + 51 1.599204 6 C s 8 -1.527118 1 C py + 53 -1.479733 6 C py 78 -1.273621 9 O s + 6 -1.096392 1 C s 24 -1.003725 3 C s + 17 -0.939225 2 C py 116 0.894226 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595785D-01 + MO Center= -3.5D-01, -6.7D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904724 6 C s 97 -2.018946 11 C px + 33 -1.671084 4 C s 52 -1.475262 6 C px + 17 -1.438716 2 C py 96 -1.410098 11 C s + 61 1.129052 7 C px 53 0.892747 6 C py + 35 -0.675011 4 C py 69 -0.622275 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.943688D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269592 1 C s 60 -2.178101 7 C s + 25 1.976854 3 C px 51 1.959116 6 C s + 98 -1.351330 11 C py 35 1.295942 4 C py + 69 -1.290067 8 O s 52 1.277532 6 C px + 61 1.179402 7 C px 15 -1.081268 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921361D-01 + MO Center= 2.6D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.439788 1 C s 53 2.329207 6 C py + 15 -2.283289 2 C s 24 -2.014521 3 C s + 33 1.997117 4 C s 8 1.748408 1 C py + 16 1.693880 2 C px 34 -1.676528 4 C px + 62 -1.659320 7 C py 26 -1.493612 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988703D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.160106 6 C py 6 2.012613 1 C s + 15 -1.848715 2 C s 8 1.684812 1 C py + 24 -1.674004 3 C s 61 1.667147 7 C px + 34 -1.639335 4 C px 33 1.562556 4 C s + 16 1.489149 2 C px 26 -1.315987 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118449D-01 + MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.499985 6 C px 6 -1.319795 1 C s + 33 -1.297535 4 C s 15 1.199906 2 C s + 60 -1.187382 7 C s 7 -1.164487 1 C px + 24 1.161578 3 C s 35 -1.109683 4 C py + 62 1.061784 7 C py 61 0.888121 7 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02570712 y = -0.01496707 z = 0.08635090 + + moments of inertia (a.u.) + ------------------ + 2475.736476448963 83.248102475503 64.082095218323 + 83.248102475503 1589.515856255285 -42.679383010736 + 64.082095218323 -42.679383010736 3662.883022910786 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673668 -0.376181 -0.376181 1.426031 + 1 0 1 0 0.239525 -0.493683 -0.493683 1.226891 + 1 0 0 1 -0.795875 -3.552120 -3.552120 6.308364 + + 2 2 0 0 -51.894108 -399.670986 -399.670986 747.447864 + 2 1 1 0 -6.465731 24.759154 24.759154 -55.984040 + 2 1 0 1 0.509957 18.440584 18.440584 -36.371211 + 2 0 2 0 -44.683493 -659.548675 -659.548675 1274.413858 + 2 0 1 1 -2.815274 -6.087338 -6.087338 9.359402 + 2 0 0 2 -60.404372 -83.198523 -83.198523 105.992674 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-4.9D-07 hess= 3.3D-07 energy= -648.495694 mode=accept + new step= 1.00 predicted energy= -648.495694 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32748164 -2.30960526 0.20404436 + 2 C 6.0000 1.99179215 -0.87603704 -0.36564894 + 3 C 6.0000 0.89712358 -2.97057002 0.15886310 + 4 C 6.0000 2.06281920 -2.25054781 -0.13242802 + 5 C 6.0000 0.44351261 3.47791537 -0.27670037 + 6 C 6.0000 -0.42575532 -0.92414479 -0.03839206 + 7 C 6.0000 0.76181977 -0.21765657 -0.31661733 + 8 O 8.0000 -2.80234753 -1.00918310 0.31750951 + 9 O 8.0000 0.40433089 1.84629043 1.54399133 + 10 O 8.0000 -1.89721109 0.97521693 -0.32259806 + 11 C 6.0000 -1.79134789 -0.35902459 0.01484901 + 12 C 6.0000 0.52568655 2.12444734 0.35723360 + 13 O 8.0000 0.78496627 1.15640874 -0.62959680 + 14 H 1.0000 -2.83837342 1.24383662 -0.24403902 + 15 H 1.0000 -1.24359551 -2.84482593 0.42341895 + 16 H 1.0000 2.87768509 -0.29454788 -0.59017196 + 17 H 1.0000 0.94413885 -4.03740702 0.34621213 + 18 H 1.0000 3.02278993 -2.75417442 -0.17237727 + 19 H 1.0000 -0.45276574 3.52094562 -0.90425004 + 20 H 1.0000 0.38999492 4.24376132 0.49714684 + 21 H 1.0000 1.30782641 3.65313094 -0.92336474 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6071300638 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4260306180 1.2268914323 6.3083643620 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495694167443 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618851 -4.364521 0.385588 0.000006 -0.000035 0.000084 + 2 C 3.763941 -1.655470 -0.690976 0.000010 -0.000010 0.000076 + 3 C 1.695318 -5.613563 0.300208 -0.000038 0.000012 0.000002 + 4 C 3.898163 -4.252919 -0.250253 0.000023 0.000024 -0.000076 + 5 C 0.838117 6.572307 -0.522888 -0.000033 -0.000012 0.000026 + 6 C -0.804561 -1.746380 -0.072550 0.000007 0.000041 -0.000065 + 7 C 1.439631 -0.411311 -0.598320 0.000002 -0.000018 0.000027 + 8 O -5.295669 -1.907080 0.600006 0.000027 0.000026 0.000004 + 9 O 0.764075 3.488983 2.917721 0.000023 -0.000004 0.000008 + 10 O -3.585209 1.842893 -0.609622 0.000002 0.000030 0.000017 + 11 C -3.385157 -0.678458 0.028061 -0.000058 -0.000067 0.000013 + 12 C 0.993404 4.014623 0.675074 -0.000050 0.000026 -0.000004 + 13 O 1.483371 2.185296 -1.189765 0.000022 -0.000006 -0.000014 + 14 H -5.363748 2.350510 -0.461167 0.000009 -0.000005 -0.000022 + 15 H -2.350055 -5.375941 0.800146 0.000004 0.000008 -0.000020 + 16 H 5.438036 -0.556615 -1.115263 -0.000006 0.000000 -0.000056 + 17 H 1.784164 -7.629593 0.654246 0.000013 -0.000009 -0.000031 + 18 H 5.712245 -5.204635 -0.325746 0.000001 -0.000009 0.000046 + 19 H -0.855603 6.653622 -1.708785 0.000003 -0.000002 -0.000010 + 20 H 0.736984 8.019546 0.939471 0.000020 0.000008 -0.000006 + 21 H 2.471434 6.903416 -1.744906 0.000012 0.000001 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.76 | + ---------------------------------------- + | WALL | 0.08 | 15.76 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -648.49569417 -1.6D-07 0.00003 0.00001 0.00063 0.00172 2504.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00001 + 2 Stretch 1 6 1.40994 0.00002 + 3 Stretch 1 15 1.08344 -0.00001 + 4 Stretch 2 4 1.39596 -0.00001 + 5 Stretch 2 7 1.39596 0.00001 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40076 0.00002 + 8 Stretch 3 17 1.08418 0.00000 + 9 Stretch 4 18 1.08479 0.00000 + 10 Stretch 5 12 1.49683 -0.00001 + 11 Stretch 5 19 1.09498 0.00000 + 12 Stretch 5 20 1.09006 -0.00000 + 13 Stretch 5 21 1.09358 0.00001 + 14 Stretch 6 7 1.40956 -0.00000 + 15 Stretch 6 11 1.47886 0.00001 + 16 Stretch 7 13 1.40945 0.00001 + 17 Stretch 8 11 1.23953 -0.00003 + 18 Stretch 9 12 1.22495 0.00001 + 19 Stretch 10 11 1.38032 0.00003 + 20 Stretch 10 14 0.98189 -0.00001 + 21 Stretch 12 13 1.40647 0.00003 + 22 Bend 1 3 4 119.64819 0.00001 + 23 Bend 1 3 17 119.97739 0.00001 + 24 Bend 1 6 7 117.88668 -0.00000 + 25 Bend 1 6 11 115.70057 0.00000 + 26 Bend 2 4 3 119.90233 -0.00000 + 27 Bend 2 4 18 119.73558 0.00001 + 28 Bend 2 7 6 120.85579 0.00001 + 29 Bend 2 7 13 115.94599 -0.00000 + 30 Bend 3 1 6 121.48005 -0.00001 + 31 Bend 3 1 15 121.04824 0.00001 + 32 Bend 3 4 18 120.36115 -0.00001 + 33 Bend 4 2 7 120.22170 0.00000 + 34 Bend 4 2 16 121.43876 0.00000 + 35 Bend 4 3 17 120.37424 -0.00001 + 36 Bend 5 12 9 127.60423 0.00000 + 37 Bend 5 12 13 109.59196 -0.00000 + 38 Bend 6 1 15 117.47116 0.00000 + 39 Bend 6 7 13 123.11317 -0.00001 + 40 Bend 6 11 8 124.16065 0.00001 + 41 Bend 6 11 10 115.55609 -0.00002 + 42 Bend 7 2 16 118.33934 -0.00000 + 43 Bend 7 6 11 126.41001 0.00000 + 44 Bend 7 13 12 120.80813 0.00000 + 45 Bend 8 11 10 120.27498 0.00001 + 46 Bend 9 12 13 122.80178 -0.00000 + 47 Bend 11 10 14 108.56588 0.00000 + 48 Bend 12 5 19 108.85621 0.00000 + 49 Bend 12 5 20 109.71354 0.00001 + 50 Bend 12 5 21 110.60513 -0.00001 + 51 Bend 19 5 20 109.81997 0.00000 + 52 Bend 19 5 21 107.56185 -0.00000 + 53 Bend 20 5 21 110.24458 -0.00001 + 54 Torsion 1 3 4 2 0.46368 -0.00000 + 55 Torsion 1 3 4 18 -179.88888 -0.00001 + 56 Torsion 1 6 7 2 0.76715 0.00000 + 57 Torsion 1 6 7 13 177.27614 -0.00000 + 58 Torsion 1 6 11 8 3.69174 0.00000 + 59 Torsion 1 6 11 10 -175.26075 0.00000 + 60 Torsion 2 4 3 17 -179.68978 -0.00001 + 61 Torsion 2 7 6 11 -178.60124 0.00000 + 62 Torsion 2 7 13 12 -111.86294 -0.00000 + 63 Torsion 3 1 6 7 -0.64683 -0.00001 + 64 Torsion 3 1 6 11 178.78906 -0.00001 + 65 Torsion 3 4 2 7 -0.34290 -0.00000 + 66 Torsion 3 4 2 16 179.82358 0.00001 + 67 Torsion 4 2 7 6 -0.28531 0.00000 + 68 Torsion 4 2 7 13 -177.03377 0.00001 + 69 Torsion 4 3 1 6 0.04020 0.00001 + 70 Torsion 4 3 1 15 179.76468 -0.00001 + 71 Torsion 5 12 13 7 -172.88329 -0.00000 + 72 Torsion 6 1 3 17 -179.80696 0.00001 + 73 Torsion 6 7 2 16 179.55330 -0.00001 + 74 Torsion 6 7 13 12 71.46970 0.00000 + 75 Torsion 6 11 10 14 -179.41837 -0.00001 + 76 Torsion 7 2 4 18 -179.99256 0.00000 + 77 Torsion 7 6 1 15 179.61922 0.00000 + 78 Torsion 7 6 11 8 -176.92781 0.00000 + 79 Torsion 7 6 11 10 4.11970 0.00000 + 80 Torsion 7 13 12 9 7.60000 0.00001 + 81 Torsion 8 11 10 14 1.58529 -0.00001 + 82 Torsion 9 12 5 19 -112.41369 -0.00001 + 83 Torsion 9 12 5 20 7.78334 0.00000 + 84 Torsion 9 12 5 21 129.61413 -0.00001 + 85 Torsion 11 6 1 15 -0.94490 0.00000 + 86 Torsion 11 6 7 13 -2.09226 -0.00000 + 87 Torsion 13 7 2 16 2.80484 -0.00001 + 88 Torsion 13 12 5 19 68.09907 0.00000 + 89 Torsion 13 12 5 20 -171.70390 0.00001 + 90 Torsion 13 12 5 21 -49.87312 0.00000 + 91 Torsion 15 1 3 17 -0.08248 -0.00000 + 92 Torsion 16 2 4 18 0.17393 0.00002 + 93 Torsion 17 3 4 18 -0.04234 -0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -648.49569417 -1.6D-07 0.00003 0.00001 0.00063 0.00172 2504.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00001 + 2 Stretch 1 6 1.40994 0.00002 + 3 Stretch 1 15 1.08344 -0.00001 + 4 Stretch 2 4 1.39596 -0.00001 + 5 Stretch 2 7 1.39596 0.00001 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40076 0.00002 + 8 Stretch 3 17 1.08418 0.00000 + 9 Stretch 4 18 1.08479 0.00000 + 10 Stretch 5 12 1.49683 -0.00001 + 11 Stretch 5 19 1.09498 0.00000 + 12 Stretch 5 20 1.09006 -0.00000 + 13 Stretch 5 21 1.09358 0.00001 + 14 Stretch 6 7 1.40956 -0.00000 + 15 Stretch 6 11 1.47886 0.00001 + 16 Stretch 7 13 1.40945 0.00001 + 17 Stretch 8 11 1.23953 -0.00003 + 18 Stretch 9 12 1.22495 0.00001 + 19 Stretch 10 11 1.38032 0.00003 + 20 Stretch 10 14 0.98189 -0.00001 + 21 Stretch 12 13 1.40647 0.00003 + 22 Bend 1 3 4 119.64819 0.00001 + 23 Bend 1 3 17 119.97739 0.00001 + 24 Bend 1 6 7 117.88668 -0.00000 + 25 Bend 1 6 11 115.70057 0.00000 + 26 Bend 2 4 3 119.90233 -0.00000 + 27 Bend 2 4 18 119.73558 0.00001 + 28 Bend 2 7 6 120.85579 0.00001 + 29 Bend 2 7 13 115.94599 -0.00000 + 30 Bend 3 1 6 121.48005 -0.00001 + 31 Bend 3 1 15 121.04824 0.00001 + 32 Bend 3 4 18 120.36115 -0.00001 + 33 Bend 4 2 7 120.22170 0.00000 + 34 Bend 4 2 16 121.43876 0.00000 + 35 Bend 4 3 17 120.37424 -0.00001 + 36 Bend 5 12 9 127.60423 0.00000 + 37 Bend 5 12 13 109.59196 -0.00000 + 38 Bend 6 1 15 117.47116 0.00000 + 39 Bend 6 7 13 123.11317 -0.00001 + 40 Bend 6 11 8 124.16065 0.00001 + 41 Bend 6 11 10 115.55609 -0.00002 + 42 Bend 7 2 16 118.33934 -0.00000 + 43 Bend 7 6 11 126.41001 0.00000 + 44 Bend 7 13 12 120.80813 0.00000 + 45 Bend 8 11 10 120.27498 0.00001 + 46 Bend 9 12 13 122.80178 -0.00000 + 47 Bend 11 10 14 108.56588 0.00000 + 48 Bend 12 5 19 108.85621 0.00000 + 49 Bend 12 5 20 109.71354 0.00001 + 50 Bend 12 5 21 110.60513 -0.00001 + 51 Bend 19 5 20 109.81997 0.00000 + 52 Bend 19 5 21 107.56185 -0.00000 + 53 Bend 20 5 21 110.24458 -0.00001 + 54 Torsion 1 3 4 2 0.46368 -0.00000 + 55 Torsion 1 3 4 18 -179.88888 -0.00001 + 56 Torsion 1 6 7 2 0.76715 0.00000 + 57 Torsion 1 6 7 13 177.27614 -0.00000 + 58 Torsion 1 6 11 8 3.69174 0.00000 + 59 Torsion 1 6 11 10 -175.26075 0.00000 + 60 Torsion 2 4 3 17 -179.68978 -0.00001 + 61 Torsion 2 7 6 11 -178.60124 0.00000 + 62 Torsion 2 7 13 12 -111.86294 -0.00000 + 63 Torsion 3 1 6 7 -0.64683 -0.00001 + 64 Torsion 3 1 6 11 178.78906 -0.00001 + 65 Torsion 3 4 2 7 -0.34290 -0.00000 + 66 Torsion 3 4 2 16 179.82358 0.00001 + 67 Torsion 4 2 7 6 -0.28531 0.00000 + 68 Torsion 4 2 7 13 -177.03377 0.00001 + 69 Torsion 4 3 1 6 0.04020 0.00001 + 70 Torsion 4 3 1 15 179.76468 -0.00001 + 71 Torsion 5 12 13 7 -172.88329 -0.00000 + 72 Torsion 6 1 3 17 -179.80696 0.00001 + 73 Torsion 6 7 2 16 179.55330 -0.00001 + 74 Torsion 6 7 13 12 71.46970 0.00000 + 75 Torsion 6 11 10 14 -179.41837 -0.00001 + 76 Torsion 7 2 4 18 -179.99256 0.00000 + 77 Torsion 7 6 1 15 179.61922 0.00000 + 78 Torsion 7 6 11 8 -176.92781 0.00000 + 79 Torsion 7 6 11 10 4.11970 0.00000 + 80 Torsion 7 13 12 9 7.60000 0.00001 + 81 Torsion 8 11 10 14 1.58529 -0.00001 + 82 Torsion 9 12 5 19 -112.41369 -0.00001 + 83 Torsion 9 12 5 20 7.78334 0.00000 + 84 Torsion 9 12 5 21 129.61413 -0.00001 + 85 Torsion 11 6 1 15 -0.94490 0.00000 + 86 Torsion 11 6 7 13 -2.09226 -0.00000 + 87 Torsion 13 7 2 16 2.80484 -0.00001 + 88 Torsion 13 12 5 19 68.09907 0.00000 + 89 Torsion 13 12 5 20 -171.70390 0.00001 + 90 Torsion 13 12 5 21 -49.87312 0.00000 + 91 Torsion 15 1 3 17 -0.08248 -0.00000 + 92 Torsion 16 2 4 18 0.17393 0.00002 + 93 Torsion 17 3 4 18 -0.04234 -0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32748164 -2.30960526 0.20404436 + 2 C 6.0000 1.99179215 -0.87603704 -0.36564894 + 3 C 6.0000 0.89712358 -2.97057002 0.15886310 + 4 C 6.0000 2.06281920 -2.25054781 -0.13242802 + 5 C 6.0000 0.44351261 3.47791537 -0.27670037 + 6 C 6.0000 -0.42575532 -0.92414479 -0.03839206 + 7 C 6.0000 0.76181977 -0.21765657 -0.31661733 + 8 O 8.0000 -2.80234753 -1.00918310 0.31750951 + 9 O 8.0000 0.40433089 1.84629043 1.54399133 + 10 O 8.0000 -1.89721109 0.97521693 -0.32259806 + 11 C 6.0000 -1.79134789 -0.35902459 0.01484901 + 12 C 6.0000 0.52568655 2.12444734 0.35723360 + 13 O 8.0000 0.78496627 1.15640874 -0.62959680 + 14 H 1.0000 -2.83837342 1.24383662 -0.24403902 + 15 H 1.0000 -1.24359551 -2.84482593 0.42341895 + 16 H 1.0000 2.87768509 -0.29454788 -0.59017196 + 17 H 1.0000 0.94413885 -4.03740702 0.34621213 + 18 H 1.0000 3.02278993 -2.75417442 -0.17237727 + 19 H 1.0000 -0.45276574 3.52094562 -0.90425004 + 20 H 1.0000 0.38999492 4.24376132 0.49714684 + 21 H 1.0000 1.30782641 3.65313094 -0.92336474 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6071300638 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4260306180 1.2268914323 6.3083643620 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00598 + 2 Stretch 1 6 1.40994 0.00482 + 3 Stretch 1 15 1.08344 -0.00588 + 4 Stretch 2 4 1.39596 0.00237 + 5 Stretch 2 7 1.39596 -0.00460 + 6 Stretch 2 16 1.08321 -0.00330 + 7 Stretch 3 4 1.40076 0.00750 + 8 Stretch 3 17 1.08418 -0.00328 + 9 Stretch 4 18 1.08479 -0.00234 + 10 Stretch 5 12 1.49683 -0.00249 + 11 Stretch 5 19 1.09498 0.00207 + 12 Stretch 5 20 1.09006 -0.00447 + 13 Stretch 5 21 1.09358 0.00115 + 14 Stretch 6 7 1.40956 0.00825 + 15 Stretch 6 11 1.47886 -0.00613 + 16 Stretch 7 13 1.40945 0.01251 + 17 Stretch 8 11 1.23953 0.02066 + 18 Stretch 9 12 1.22495 0.00089 + 19 Stretch 10 11 1.38032 0.03650 + 20 Stretch 10 14 0.98189 0.00127 + 21 Stretch 12 13 1.40647 0.01647 + 22 Bend 1 3 4 119.64819 -0.42822 + 23 Bend 1 3 17 119.97739 0.11639 + 24 Bend 1 6 7 117.88668 -0.41040 + 25 Bend 1 6 11 115.70057 -0.82364 + 26 Bend 2 4 3 119.90233 0.00683 + 27 Bend 2 4 18 119.73558 -0.32406 + 28 Bend 2 7 6 120.85579 -0.11780 + 29 Bend 2 7 13 115.94599 -0.33302 + 30 Bend 3 1 6 121.48005 0.64668 + 31 Bend 3 1 15 121.04824 2.07685 + 32 Bend 3 4 18 120.36115 0.31647 + 33 Bend 4 2 7 120.22170 0.31583 + 34 Bend 4 2 16 121.43876 1.60787 + 35 Bend 4 3 17 120.37424 0.31170 + 36 Bend 5 12 9 127.60423 3.25953 + 37 Bend 5 12 13 109.59196 0.83316 + 38 Bend 6 1 15 117.47116 -2.72392 + 39 Bend 6 7 13 123.11317 0.41639 + 40 Bend 6 11 8 124.16065 -0.85929 + 41 Bend 6 11 10 115.55609 0.57547 + 42 Bend 7 2 16 118.33934 -1.92221 + 43 Bend 7 6 11 126.41001 1.23268 + 44 Bend 7 13 12 120.80813 8.28552 + 45 Bend 8 11 10 120.27498 0.27996 + 46 Bend 9 12 13 122.80178 -4.09318 + 47 Bend 11 10 14 108.56588 5.42209 + 48 Bend 12 5 19 108.85621 -1.03180 + 49 Bend 12 5 20 109.71354 0.41629 + 50 Bend 12 5 21 110.60513 0.75312 + 51 Bend 19 5 20 109.81997 1.35467 + 52 Bend 19 5 21 107.56185 -3.12209 + 53 Bend 20 5 21 110.24458 1.62702 + 54 Torsion 1 3 4 2 0.46368 0.13830 + 55 Torsion 1 3 4 18 -179.88888 -0.06382 + 56 Torsion 1 6 7 2 0.76715 -0.81510 + 57 Torsion 1 6 7 13 177.27614 -1.62143 + 58 Torsion 1 6 11 8 3.69174 0.73814 + 59 Torsion 1 6 11 10 -175.26075 1.01785 + 60 Torsion 2 4 3 17 -179.68978 0.06472 + 61 Torsion 2 7 6 11 -178.60124 -0.62796 + 62 Torsion 2 7 13 12 -111.86294 -15.61953 + 63 Torsion 3 1 6 7 -0.64683 0.11058 + 64 Torsion 3 1 6 11 178.78906 -0.04751 + 65 Torsion 3 4 2 7 -0.34290 -0.83182 + 66 Torsion 3 4 2 16 179.82358 -0.19352 + 67 Torsion 4 2 7 6 -0.28531 1.18132 + 68 Torsion 4 2 7 13 -177.03377 1.91328 + 69 Torsion 4 3 1 6 0.04020 0.22534 + 70 Torsion 4 3 1 15 179.76468 0.09384 + 71 Torsion 5 12 13 7 -172.88329 4.70511 + 72 Torsion 6 1 3 17 -179.80696 0.29846 + 73 Torsion 6 7 2 16 179.55330 0.54606 + 74 Torsion 6 7 13 12 71.46970 -14.85400 + 75 Torsion 6 11 10 14 -179.41837 0.71870 + 76 Torsion 7 2 4 18 -179.99256 -0.63195 + 77 Torsion 7 6 1 15 179.61922 0.23085 + 78 Torsion 7 6 11 8 -176.92781 0.55597 + 79 Torsion 7 6 11 10 4.11970 0.83568 + 80 Torsion 7 13 12 9 7.60000 4.74800 + 81 Torsion 8 11 10 14 1.58529 0.99633 + 82 Torsion 9 12 5 19 -112.41369 8.13271 + 83 Torsion 9 12 5 20 7.78334 9.41322 + 84 Torsion 9 12 5 21 129.61413 12.16317 + 85 Torsion 11 6 1 15 -0.94490 0.07276 + 86 Torsion 11 6 7 13 -2.09226 -1.43428 + 87 Torsion 13 7 2 16 2.80484 1.27802 + 88 Torsion 13 12 5 19 68.09907 8.21889 + 89 Torsion 13 12 5 20 -171.70390 9.49941 + 90 Torsion 13 12 5 21 -49.87312 12.24935 + 91 Torsion 15 1 3 17 -0.08248 0.16696 + 92 Torsion 16 2 4 18 0.17393 0.00635 + 93 Torsion 17 3 4 18 -0.04234 -0.13740 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.63112 | 1.39233 + 4 C | 2 C | 2.63799 | 1.39596 + 4 C | 3 C | 2.64705 | 1.40076 + 6 C | 1 C | 2.66440 | 1.40994 + 7 C | 2 C | 2.63798 | 1.39596 + 7 C | 6 C | 2.66369 | 1.40956 + 11 C | 6 C | 2.79465 | 1.47886 + 11 C | 8 O | 2.34237 | 1.23953 + 11 C | 10 O | 2.60842 | 1.38032 + 12 C | 5 C | 2.82860 | 1.49683 + 12 C | 9 O | 2.31481 | 1.22495 + 13 O | 7 C | 2.66347 | 1.40945 + 13 O | 12 C | 2.65784 | 1.40647 + 14 H | 10 O | 1.85551 | 0.98189 + 15 H | 1 C | 2.04741 | 1.08344 + 16 H | 2 C | 2.04697 | 1.08321 + 17 H | 3 C | 2.04881 | 1.08418 + 18 H | 4 C | 2.04996 | 1.08479 + 19 H | 5 C | 2.06922 | 1.09498 + 20 H | 5 C | 2.05991 | 1.09006 + 21 H | 5 C | 2.06656 | 1.09358 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 121.48 + 3 C | 1 C | 15 H | 121.05 + 6 C | 1 C | 15 H | 117.47 + 4 C | 2 C | 7 C | 120.22 + 4 C | 2 C | 16 H | 121.44 + 7 C | 2 C | 16 H | 118.34 + 1 C | 3 C | 4 C | 119.65 + 1 C | 3 C | 17 H | 119.98 + 4 C | 3 C | 17 H | 120.37 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 119.74 + 3 C | 4 C | 18 H | 120.36 + 12 C | 5 C | 19 H | 108.86 + 12 C | 5 C | 20 H | 109.71 + 12 C | 5 C | 21 H | 110.61 + 19 H | 5 C | 20 H | 109.82 + 19 H | 5 C | 21 H | 107.56 + 20 H | 5 C | 21 H | 110.24 + 1 C | 6 C | 7 C | 117.89 + 1 C | 6 C | 11 C | 115.70 + 7 C | 6 C | 11 C | 126.41 + 2 C | 7 C | 6 C | 120.86 + 2 C | 7 C | 13 O | 115.95 + 6 C | 7 C | 13 O | 123.11 + 11 C | 10 O | 14 H | 108.57 + 6 C | 11 C | 8 O | 124.16 + 6 C | 11 C | 10 O | 115.56 + 8 O | 11 C | 10 O | 120.27 + 5 C | 12 C | 9 O | 127.60 + 5 C | 12 C | 13 O | 109.59 + 9 O | 12 C | 13 O | 122.80 + 7 C | 13 O | 12 C | 120.81 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + Task times cpu: 2374.3s wall: 2503.6s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4045 4045 1.04e+07 3.62e+05 5.73e+06 0 0 1.76e+05 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 5.87e+09 4.99e+08 2.40e+09 0.00e+00 0.00e+00 1.41e+06 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 5518968 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 47 + current total bytes 0 0 + maximum total bytes 15432912 22519856 + maximum total K-bytes 15433 22520 + maximum total M-bytes 16 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 2374.3s wall: 2504.4s diff --git a/kml-nwchem-6.3-2013-05-28/hf/.gitignore b/kml-nwchem-6.3-2013-05-28/hf/.gitignore new file mode 100644 index 0000000..579f127 --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/hf/.gitignore @@ -0,0 +1 @@ +molecule* diff --git a/kml-nwchem-6.3-2013-05-28/hf/aspirin.nw b/kml-nwchem-6.3-2013-05-28/hf/aspirin.nw new file mode 100644 index 0000000..618396e --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/hf/aspirin.nw @@ -0,0 +1,36 @@ +start molecule + +title "aspirin" +charge 0 + +geometry units angstroms print xyz autosym + C 2.05639 -0.16543 0.39727 + C 0.68890 2.02854 -0.64816 + C 2.74071 1.02327 0.12533 + C 2.05734 2.11782 -0.40016 + C -3.59396 1.03209 0.04589 + C 0.67738 -0.27507 0.15097 + C 0.00274 0.84234 -0.35887 + O 0.63293 -2.54526 0.93360 + O -1.76452 1.43252 1.56571 + O -1.24894 -1.68411 0.12975 + C 0.05278 -1.58881 0.44958 + C -2.15199 1.12841 0.44513 + O -1.36167 0.82832 -0.65825 + H -1.47652 -2.60111 0.39232 + H 2.60948 -1.01173 0.80284 + H 0.15708 2.88266 -1.05823 + H 3.80777 1.09126 0.32364 + H 2.59044 3.04081 -0.61405 + H -3.81640 0.02049 -0.30287 + H -4.22480 1.24591 0.91440 + H -3.81296 1.76576 -0.73332 +end + +basis + * library 6-31G +end +driver + maxiter 10000 +end +task scf optimize diff --git a/kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out b/kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out new file mode 100644 index 0000000..d8db706 --- /dev/null +++ b/kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out @@ -0,0 +1,28786 @@ + argument 1 = aspirin.nw + argument 2 = -scr + argument 3 = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = wn449 + program = /usr/local/nwchem/gcc-4.8.1/6.3/bin/nwchem + date = Sun Jan 5 18:52:15 2014 + + compiled = Wed_Oct_09_11:35:07_2013 + source = /home/franek/aplikacje/old/nwchem-6.3-src.2013-05-28 + nwchem branch = 6.3 + nwchem revision = 24277 + ga revision = 10379 + input = aspirin.nw + prefix = molecule. + data base = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/langner/qmspeedtest/kml-nwchem-6.1/hf + 0 scratch = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova + + + + + NWChem Input Module + ------------------- + + + aspirin + ------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.39830 + 2 Stretch 1 6 1.40512 + 3 Stretch 1 15 1.08932 + 4 Stretch 2 4 1.39359 + 5 Stretch 2 7 1.40056 + 6 Stretch 2 16 1.08651 + 7 Stretch 3 4 1.39326 + 8 Stretch 3 17 1.08746 + 9 Stretch 4 18 1.08713 + 10 Stretch 5 12 1.49932 + 11 Stretch 5 19 1.09291 + 12 Stretch 5 20 1.09453 + 13 Stretch 5 21 1.09243 + 14 Stretch 6 7 1.40131 + 15 Stretch 6 11 1.48499 + 16 Stretch 7 13 1.39694 + 17 Stretch 8 11 1.21887 + 18 Stretch 9 12 1.22406 + 19 Stretch 10 11 1.34382 + 20 Stretch 10 14 0.98062 + 21 Stretch 12 13 1.39000 + 22 Bend 1 3 4 120.07641 + 23 Bend 1 3 17 119.86100 + 24 Bend 1 6 7 118.29708 + 25 Bend 1 6 11 116.52421 + 26 Bend 2 4 3 119.89551 + 27 Bend 2 4 18 120.05964 + 28 Bend 2 7 6 120.97359 + 29 Bend 2 7 13 116.27901 + 30 Bend 3 1 6 120.83337 + 31 Bend 3 1 15 118.97138 + 32 Bend 3 4 18 120.04468 + 33 Bend 4 2 7 119.90586 + 34 Bend 4 2 16 119.83089 + 35 Bend 4 3 17 120.06254 + 36 Bend 5 12 9 124.34470 + 37 Bend 5 12 13 108.75879 + 38 Bend 6 1 15 120.19508 + 39 Bend 6 7 13 122.69678 + 40 Bend 6 11 8 125.01994 + 41 Bend 6 11 10 114.98063 + 42 Bend 7 2 16 120.26155 + 43 Bend 7 6 11 125.17733 + 44 Bend 7 13 12 112.52262 + 45 Bend 8 11 10 119.99502 + 46 Bend 9 12 13 126.89496 + 47 Bend 11 10 14 103.14379 + 48 Bend 12 5 19 109.88800 + 49 Bend 12 5 20 109.29726 + 50 Bend 12 5 21 109.85201 + 51 Bend 19 5 20 108.46529 + 52 Bend 19 5 21 110.68393 + 53 Bend 20 5 21 108.61756 + 54 Torsion 1 3 4 2 0.32538 + 55 Torsion 1 3 4 18 -179.82507 + 56 Torsion 1 6 7 2 1.58226 + 57 Torsion 1 6 7 13 178.89757 + 58 Torsion 1 6 11 8 2.95360 + 59 Torsion 1 6 11 10 -176.27860 + 60 Torsion 2 4 3 17 -179.75449 + 61 Torsion 2 7 6 11 -177.97329 + 62 Torsion 2 7 13 12 -96.24341 + 63 Torsion 3 1 6 7 -0.75741 + 64 Torsion 3 1 6 11 178.83657 + 65 Torsion 3 4 2 7 0.48892 + 66 Torsion 3 4 2 16 -179.98290 + 67 Torsion 4 2 7 6 -1.46663 + 68 Torsion 4 2 7 13 -178.94705 + 69 Torsion 4 3 1 6 -0.18514 + 70 Torsion 4 3 1 15 179.67085 + 71 Torsion 5 12 13 7 -177.58841 + 72 Torsion 6 1 3 17 179.89457 + 73 Torsion 6 7 2 16 179.00725 + 74 Torsion 6 7 13 12 86.32370 + 75 Torsion 6 11 10 14 179.86293 + 76 Torsion 7 2 4 18 -179.36060 + 77 Torsion 7 6 1 15 179.38837 + 78 Torsion 7 6 11 8 -177.48378 + 79 Torsion 7 6 11 10 3.28402 + 80 Torsion 7 13 12 9 2.85199 + 81 Torsion 8 11 10 14 0.58895 + 82 Torsion 9 12 5 19 -120.54640 + 83 Torsion 9 12 5 20 -1.62988 + 84 Torsion 9 12 5 21 117.45096 + 85 Torsion 11 6 1 15 -1.01765 + 86 Torsion 11 6 7 13 -0.65797 + 87 Torsion 13 7 2 16 1.52682 + 88 Torsion 13 12 5 19 59.88018 + 89 Torsion 13 12 5 20 178.79669 + 90 Torsion 13 12 5 21 -62.12247 + 91 Torsion 15 1 3 17 -0.24944 + 92 Torsion 16 2 4 18 0.16757 + 93 Torsion 17 3 4 18 0.09506 + + + XYZ format geometry + ------------------- + 21 + geometry + C -0.34403900 -2.27310618 0.26462859 + C 1.91336910 -0.79524910 -0.44000201 + C 0.91635871 -2.87856280 0.25609651 + C 2.04321909 -2.14031750 -0.09936595 + C 0.52922494 3.42867473 -0.19480781 + C -0.49484938 -0.91895040 -0.07869569 + C 0.65205858 -0.18697342 -0.41409530 + O -2.86935828 -1.00811368 0.27059724 + O 0.75615091 1.70622218 1.47812661 + O -1.99692488 0.89375558 -0.47165751 + C -1.87892965 -0.38109071 -0.06337777 + C 0.64246342 2.01785472 0.29987547 + O 0.60584838 1.15733227 -0.79111839 + H -2.95963675 1.06408861 -0.39551839 + H -1.21358169 -2.86856406 0.54020923 + H 2.79279732 -0.22060266 -0.71730755 + H 1.01509436 -3.92729287 0.52625027 + H 3.02250511 -2.61230183 -0.10857311 + H -0.41157687 3.55865400 -0.73558965 + H 0.53552993 4.11306795 0.65933145 + H 1.37988476 3.66570406 -0.83792200 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.64241 | 1.39830 + 4 C | 2 C | 2.63351 | 1.39359 + 4 C | 3 C | 2.63288 | 1.39326 + 6 C | 1 C | 2.65529 | 1.40512 + 7 C | 2 C | 2.64668 | 1.40056 + 7 C | 6 C | 2.64810 | 1.40131 + 11 C | 6 C | 2.80623 | 1.48499 + 11 C | 8 O | 2.30333 | 1.21887 + 11 C | 10 O | 2.53945 | 1.34382 + 12 C | 5 C | 2.83330 | 1.49932 + 12 C | 9 O | 2.31313 | 1.22406 + 13 O | 7 C | 2.63983 | 1.39694 + 13 O | 12 C | 2.62672 | 1.39000 + 14 H | 10 O | 1.85311 | 0.98062 + 15 H | 1 C | 2.05852 | 1.08932 + 16 H | 2 C | 2.05321 | 1.08651 + 17 H | 3 C | 2.05500 | 1.08746 + 18 H | 4 C | 2.05438 | 1.08713 + 19 H | 5 C | 2.06530 | 1.09291 + 20 H | 5 C | 2.06835 | 1.09453 + 21 H | 5 C | 2.06439 | 1.09243 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 120.83 + 3 C | 1 C | 15 H | 118.97 + 6 C | 1 C | 15 H | 120.20 + 4 C | 2 C | 7 C | 119.91 + 4 C | 2 C | 16 H | 119.83 + 7 C | 2 C | 16 H | 120.26 + 1 C | 3 C | 4 C | 120.08 + 1 C | 3 C | 17 H | 119.86 + 4 C | 3 C | 17 H | 120.06 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 120.06 + 3 C | 4 C | 18 H | 120.04 + 12 C | 5 C | 19 H | 109.89 + 12 C | 5 C | 20 H | 109.30 + 12 C | 5 C | 21 H | 109.85 + 19 H | 5 C | 20 H | 108.47 + 19 H | 5 C | 21 H | 110.68 + 20 H | 5 C | 21 H | 108.62 + 1 C | 6 C | 7 C | 118.30 + 1 C | 6 C | 11 C | 116.52 + 7 C | 6 C | 11 C | 125.18 + 2 C | 7 C | 6 C | 120.97 + 2 C | 7 C | 13 O | 116.28 + 6 C | 7 C | 13 O | 122.70 + 11 C | 10 O | 14 H | 103.14 + 6 C | 11 C | 8 O | 125.02 + 6 C | 11 C | 10 O | 114.98 + 8 O | 11 C | 10 O | 120.00 + 5 C | 12 C | 9 O | 124.34 + 5 C | 12 C | 13 O | 108.76 + 9 O | 12 C | 13 O | 126.89 + 7 C | 13 O | 12 C | 112.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + aspirin + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = **** + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 0.9s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -641.94555658 + + Non-variational initial energy + ------------------------------ + + Total energy = -649.422666 + 1-e energy = -2429.841184 + 2-e energy = 997.757296 + HOMO = -0.261001 + LUMO = -0.026177 + + + Starting SCF solution at 3.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.3658386142 2.06D+00 3.07D-01 11.6 + 2 -644.6212777197 6.42D-01 6.66D-02 12.4 + 3 -644.6605866274 6.01D-02 1.05D-02 13.6 + 4 -644.6612047660 1.85D-03 3.46D-04 15.6 + 5 -644.6612051859 7.10D-06 2.27D-06 18.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.661205185871 + One-electron energy = -2434.035975932345 + Two-electron energy = 1006.713548970519 + Nuclear repulsion energy = 782.661221775955 + + Time for solution = 15.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6346 + 2 -20.6304 + 3 -20.5809 + 4 -20.5743 + 5 -11.4243 + 6 -11.4205 + 7 -11.3425 + 8 -11.2831 + 9 -11.2734 + 10 -11.2729 + 11 -11.2643 + 12 -11.2602 + 13 -11.2486 + 14 -1.5035 + 15 -1.4878 + 16 -1.3943 + 17 -1.3823 + 18 -1.1848 + 19 -1.0702 + 20 -1.0572 + 21 -1.0151 + 22 -0.9176 + 23 -0.8691 + 24 -0.8275 + 25 -0.7959 + 26 -0.7307 + 27 -0.7197 + 28 -0.7014 + 29 -0.6947 + 30 -0.6759 + 31 -0.6657 + 32 -0.6488 + 33 -0.6330 + 34 -0.6236 + 35 -0.5967 + 36 -0.5859 + 37 -0.5679 + 38 -0.5619 + 39 -0.5325 + 40 -0.5235 + 41 -0.5209 + 42 -0.4855 + 43 -0.4762 + 44 -0.4668 + 45 -0.4575 + 46 -0.3664 + 47 -0.3539 + 48 0.0723 + 49 0.1220 + 50 0.1560 + 51 0.2128 + 52 0.2165 + 53 0.2282 + 54 0.2508 + 55 0.2797 + 56 0.2900 + 57 0.3079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 15 Occ=2.000000D+00 E=-1.487763D+00 + MO Center= 3.9D-01, 1.2D+00, -6.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.410755 13 O s 110 0.332908 13 O s + 78 0.213065 9 O s 101 0.211082 12 C s + 74 0.207707 9 O s 109 -0.157472 13 O s + + Vector 16 Occ=2.000000D+00 E=-1.394259D+00 + MO Center= 6.4D-01, 1.5D+00, 6.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.396409 9 O s 74 0.370412 9 O s + 114 -0.339955 13 O s 110 -0.246771 13 O s + 104 0.211231 12 C pz 73 -0.169465 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382251D+00 + MO Center= -2.4D+00, -2.2D-01, -3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.402377 8 O s 87 -0.378052 10 O s + 65 0.350414 8 O s 83 -0.293109 10 O s + 94 -0.175383 11 C py 64 -0.162548 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.184817D+00 + MO Center= 6.2D-01, -1.4D+00, -8.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.204767 6 C s 2 0.183268 1 C s + 56 0.174548 7 C s 29 0.171311 4 C s + 20 0.169842 3 C s 11 0.168924 2 C s + + Vector 19 Occ=2.000000D+00 E=-1.070224D+00 + MO Center= 5.5D-01, -1.1D+00, -1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.245670 6 C s 29 0.240549 4 C s + 51 -0.165165 6 C s 33 0.164295 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.057213D+00 + MO Center= 6.0D-01, 2.7D-01, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.194267 5 C s 2 0.192794 1 C s + 42 0.185880 5 C s 11 -0.175945 2 C s + 56 -0.170114 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.015148D+00 + MO Center= 6.6D-01, 9.5D-01, -7.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.266822 5 C s 38 0.262549 5 C s + 20 -0.173662 3 C s 11 0.150788 2 C s + + Vector 22 Occ=2.000000D+00 E=-9.176161D-01 + MO Center= -2.3D-01, -7.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218490 11 C s 29 0.192031 4 C s + 33 0.168808 4 C s 84 0.152714 10 O px + 93 0.152426 11 C px 48 -0.151321 6 C px + 96 0.151485 11 C s + + Vector 23 Occ=2.000000D+00 E=-8.691298D-01 + MO Center= 6.4D-01, -3.9D-01, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.228005 13 O py 20 -0.165280 3 C s + 11 0.157762 2 C s 49 -0.155708 6 C py + 15 0.154476 2 C s 31 0.150656 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.275215D-01 + MO Center= -1.3D-01, -4.0D-01, -2.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.193754 7 C px 85 -0.183804 10 O py + 48 -0.170573 6 C px 92 0.170008 11 C s + + Vector 25 Occ=2.000000D+00 E=-7.958662D-01 + MO Center= 1.6D-01, 4.0D-02, -1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.175953 10 O py 101 -0.174720 12 C s + 112 -0.166756 13 O py + + Vector 26 Occ=2.000000D+00 E=-7.306989D-01 + MO Center= -1.5D-01, -4.8D-01, 3.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.211002 10 O py 94 -0.202038 11 C py + 78 -0.176191 9 O s 13 0.153436 2 C py + 22 -0.151695 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.197277D-01 + MO Center= -1.2D+00, -2.9D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.298228 8 O s 84 0.268964 10 O px + 111 -0.179572 13 O px 66 -0.175211 8 O px + 88 0.166604 10 O px 67 -0.159195 8 O py + 65 0.155876 8 O s 92 -0.152677 11 C s + + Vector 28 Occ=2.000000D+00 E=-7.014282D-01 + MO Center= 2.4D-01, 2.7D-01, 2.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.253036 9 O s 77 0.240850 9 O pz + 112 0.187183 13 O py 104 -0.163007 12 C pz + 30 -0.152770 4 C px + + Vector 29 Occ=2.000000D+00 E=-6.947488D-01 + MO Center= 5.5D-01, 1.9D+00, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.280153 9 O py 103 0.276610 12 C py + 113 -0.257584 13 O pz 42 -0.220687 5 C s + 107 0.187823 12 C py 40 -0.183065 5 C py + 117 -0.154172 13 O pz 80 0.150181 9 O py + + Vector 30 Occ=2.000000D+00 E=-6.759061D-01 + MO Center= 1.5D-02, -3.6D-01, -3.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.192527 10 O px 111 0.188784 13 O px + 57 0.163503 7 C px 22 0.158331 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.657006D-01 + MO Center= 2.9D-01, -5.6D-01, 4.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.210858 8 O px 30 -0.188571 4 C px + 51 -0.173075 6 C s 22 0.161539 3 C py + 111 -0.161785 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.487729D-01 + MO Center= -1.8D+00, 1.5D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399128 10 O pz 90 0.275339 10 O pz + 95 0.260801 11 C pz 68 0.234115 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.329915D-01 + MO Center= 4.9D-01, -3.8D-03, -2.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.226871 2 C px 3 0.216984 1 C px + 39 0.177054 5 C px 57 -0.161412 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.235747D-01 + MO Center= 5.6D-01, -2.5D-01, -5.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.241291 1 C py 13 0.194030 2 C py + 49 -0.188017 6 C py 39 -0.180865 5 C px + 122 0.162286 16 H s + + Vector 35 Occ=2.000000D+00 E=-5.967177D-01 + MO Center= -1.2D+00, -2.0D-01, -1.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287868 10 O px 66 0.268069 8 O px + 93 -0.225156 11 C px 88 0.181309 10 O px + 70 0.172327 8 O px 85 0.157770 10 O py + 52 0.151788 6 C px + + Vector 36 Occ=2.000000D+00 E=-5.858671D-01 + MO Center= 6.5D-01, 1.1D+00, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.318631 9 O pz 113 0.266148 13 O pz + 104 -0.223333 12 C pz 117 0.202847 13 O pz + 81 0.196420 9 O pz 103 0.171061 12 C py + 41 0.167286 5 C pz 58 0.161050 7 C py + 22 0.150033 3 C py + + Vector 37 Occ=2.000000D+00 E=-5.679078D-01 + MO Center= 5.1D-01, 2.4D+00, 3.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.333402 5 C pz 130 0.262135 20 H s + 40 0.209639 5 C py 131 0.196750 20 H s + 45 0.180077 5 C pz + + Vector 38 Occ=2.000000D+00 E=-5.619346D-01 + MO Center= 7.2D-01, 9.3D-01, -3.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.305142 13 O px 39 -0.274260 5 C px + 115 0.215164 13 O px 21 -0.201815 3 C px + 3 0.176746 1 C px 30 0.176822 4 C px + 43 -0.170630 5 C px 132 -0.162652 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.324543D-01 + MO Center= 7.1D-01, -8.5D-01, -5.8D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.227011 4 C py 22 -0.187803 3 C py + 4 0.184492 1 C py 13 -0.183460 2 C py + 124 0.158124 17 H s 112 -0.150546 13 O py + + Vector 40 Occ=2.000000D+00 E=-5.234508D-01 + MO Center= 6.5D-01, -4.8D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.220077 9 O px 30 -0.208687 4 C px + 21 0.199905 3 C px 57 -0.192130 7 C px + 3 -0.190469 1 C px 12 0.160958 2 C px + 79 0.158070 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.209088D-01 + MO Center= 3.1D-01, -8.8D-01, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.198296 10 O pz 5 0.185154 1 C pz + 32 0.179398 4 C pz 113 -0.175968 13 O pz + 50 0.165978 6 C pz 90 -0.160505 10 O pz + 59 0.157442 7 C pz + + Vector 42 Occ=2.000000D+00 E=-4.855091D-01 + MO Center= -1.8D+00, -3.9D-01, -2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.407965 8 O pz 86 -0.336634 10 O pz + 72 0.314676 8 O pz 90 -0.289789 10 O pz + 95 0.152554 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.762099D-01 + MO Center= 1.7D-01, 9.3D-01, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.378781 13 O px 75 0.373395 9 O px + 115 -0.318612 13 O px 79 0.292425 9 O px + 67 -0.206077 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.668038D-01 + MO Center= -1.8D+00, -4.4D-01, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.404372 8 O py 66 -0.302435 8 O px + 71 0.294540 8 O py 52 -0.266469 6 C px + 70 -0.205765 8 O px 85 0.204274 10 O py + 89 0.200815 10 O py 48 -0.194284 6 C px + 87 -0.184169 10 O s 51 0.171171 6 C s + + Vector 45 Occ=2.000000D+00 E=-4.574723D-01 + MO Center= 5.5D-01, 1.7D+00, 8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.534367 9 O py 80 0.388667 9 O py + 117 0.197933 13 O pz 40 0.188035 5 C py + 113 0.187113 13 O pz 114 0.184041 13 O s + 42 -0.153975 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.664090D-01 + MO Center= 5.3D-01, -1.4D+00, -7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.319760 6 C pz 32 -0.284308 4 C pz + 54 0.284892 6 C pz 36 -0.235267 4 C pz + 14 -0.178981 2 C pz 68 -0.157447 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.539202D-01 + MO Center= 7.9D-01, -1.5D+00, -9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.283529 7 C pz 23 0.276367 3 C pz + 14 -0.257825 2 C pz 5 0.248587 1 C pz + 27 0.238655 3 C pz 18 -0.222198 2 C pz + 63 -0.209459 7 C pz 9 0.207316 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.225233D-02 + MO Center= -1.5D-01, -1.2D+00, -5.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.410716 4 C pz 54 0.364368 6 C pz + 9 -0.307204 1 C pz 63 -0.279166 7 C pz + 99 0.262313 11 C pz 32 0.256302 4 C pz + 95 0.256320 11 C pz 72 -0.253233 8 O pz + 50 0.215033 6 C pz 59 -0.207369 7 C pz + + Vector 49 Occ=0.000000D+00 E= 1.219938D-01 + MO Center= 7.8D-01, -1.4D+00, -7.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.477797 1 C pz 18 0.475501 2 C pz + 27 -0.456660 3 C pz 63 -0.444260 7 C pz + 59 -0.299382 7 C pz 5 0.265480 1 C pz + 14 0.262983 2 C pz 23 -0.249391 3 C pz + 62 -0.196177 7 C py 105 0.181861 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.560020D-01 + MO Center= 6.4D-01, 2.0D+00, 3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.601650 12 C px 102 0.496840 12 C px + 79 -0.456537 9 O px 129 0.453704 19 H s + 133 -0.441614 21 H s 75 -0.348463 9 O px + 43 0.256792 5 C px 61 -0.241245 7 C px + 51 -0.197275 6 C s 15 0.194508 2 C s + + Vector 51 Occ=0.000000D+00 E= 2.127714D-01 + MO Center= -1.8D+00, 4.2D-01, -2.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.256380 14 H s 87 -0.738830 10 O s + 42 -0.484228 5 C s 96 0.466105 11 C s + 60 -0.445554 7 C s 52 0.434080 6 C px + 125 0.434321 17 H s 88 0.418565 10 O px + 123 0.411662 16 H s 129 0.391011 19 H s + + Vector 52 Occ=0.000000D+00 E= 2.164672D-01 + MO Center= -6.7D-01, -8.8D-01, -1.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 -0.531934 11 C pz 36 0.493843 4 C pz + 119 0.441324 14 H s 95 -0.397213 11 C pz + 27 -0.390755 3 C pz 72 0.336895 8 O pz + 18 -0.309885 2 C pz 42 -0.304329 5 C s + 54 0.288104 6 C pz 87 -0.251317 10 O s + + Vector 53 Occ=0.000000D+00 E= 2.282431D-01 + MO Center= 1.1D+00, -1.5D+00, -1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.102948 18 H s 33 -0.873920 4 C s + 125 0.871818 17 H s 123 0.857923 16 H s + 24 -0.753875 3 C s 15 -0.624249 2 C s + 119 -0.612190 14 H s 121 0.541293 15 H s + 42 0.524950 5 C s 6 -0.473521 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.508445D-01 + MO Center= 4.5D-01, 3.2D+00, -4.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.301975 5 C s 133 -1.358489 21 H s + 129 -0.931957 19 H s 131 -0.908063 20 H s + 105 -0.597738 12 C s 119 0.523111 14 H s + 123 -0.481588 16 H s 16 0.376061 2 C px + 44 0.367973 5 C py 114 0.326014 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.796589D-01 + MO Center= 1.2D+00, -1.5D+00, 6.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.435881 16 H s 24 1.304057 3 C s + 125 -1.279957 17 H s 121 -0.991353 15 H s + 15 -0.883964 2 C s 131 -0.678344 20 H s + 16 -0.673664 2 C px 7 -0.603229 1 C px + 6 0.558858 1 C s 17 -0.553233 2 C py + + Vector 56 Occ=0.000000D+00 E= 2.899594D-01 + MO Center= 5.8D-01, 1.8D+00, 8.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.421586 20 H s 45 -1.046554 5 C pz + 127 0.834796 18 H s 129 -0.827258 19 H s + 33 -0.782894 4 C s 121 -0.747900 15 H s + 6 0.624529 1 C s 133 -0.624228 21 H s + 114 -0.475958 13 O s 7 -0.462604 1 C px + + Vector 57 Occ=0.000000D+00 E= 3.079160D-01 + MO Center= 1.9D+00, -9.5D-01, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.719588 18 H s 123 -1.385463 16 H s + 6 1.327662 1 C s 34 -1.174849 4 C px + 16 0.992091 2 C px 33 -0.949849 4 C s + 121 -0.781310 15 H s 131 -0.673298 20 H s + 129 0.610835 19 H s 15 0.557596 2 C s + + Vector 58 Occ=0.000000D+00 E= 3.146972D-01 + MO Center= 5.1D-01, -4.3D-01, 8.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.485321 17 H s 26 1.199470 3 C py + 121 -1.106390 15 H s 15 0.859216 2 C s + 16 -0.851819 2 C px 129 -0.827227 19 H s + 60 -0.820138 7 C s 133 0.819602 21 H s + 43 -0.809840 5 C px 62 0.796363 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.250287D-01 + MO Center= 5.1D-01, 1.2D+00, -3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.318990 19 H s 133 -1.280199 21 H s + 43 1.250669 5 C px 121 -1.045211 15 H s + 125 0.979509 17 H s 26 0.915424 3 C py + 7 -0.757085 1 C px 123 0.756256 16 H s + 127 -0.720552 18 H s 34 0.667665 4 C px + + Vector 60 Occ=0.000000D+00 E= 3.418339D-01 + MO Center= 3.3D-01, 1.3D-01, -1.9D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.685976 12 C s 44 0.889242 5 C py + 121 0.765891 15 H s 114 -0.750445 13 O s + 15 -0.609590 2 C s 9 -0.595205 1 C pz + 131 -0.522531 20 H s 125 -0.517170 17 H s + 27 0.494701 3 C pz 8 0.456362 1 C py + + Vector 61 Occ=0.000000D+00 E= 3.660335D-01 + MO Center= 3.7D-01, -7.8D-01, -6.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.745135 1 C py 62 0.719545 7 C py + 114 -0.691344 13 O s 121 0.687497 15 H s + 24 0.668852 3 C s 35 0.633398 4 C py + 15 -0.606743 2 C s 54 -0.565414 6 C pz + 96 -0.556073 11 C s 52 -0.483122 6 C px + + Vector 62 Occ=0.000000D+00 E= 4.010990D-01 + MO Center= 4.7D-01, 2.3D+00, -1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.414072 12 C s 42 -1.863991 5 C s + 44 1.696214 5 C py 107 1.411109 12 C py + 45 -0.849591 5 C pz 96 0.600988 11 C s + 63 0.440358 7 C pz 108 -0.403256 12 C pz + 24 -0.400815 3 C s 33 -0.387294 4 C s + + Vector 63 Occ=0.000000D+00 E= 4.102269D-01 + MO Center= 5.3D-01, -9.2D-01, -5.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.131826 7 C s 24 1.520747 3 C s + 33 -1.343737 4 C s 26 1.202140 3 C py + 15 -1.105033 2 C s 34 0.936198 4 C px + 51 -0.913299 6 C s 16 0.893690 2 C px + 125 0.812017 17 H s 17 -0.787113 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.175313D-01 + MO Center= -6.1D-01, 7.3D-02, 2.1D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.399769 11 C s 33 -1.292705 4 C s + 6 1.157445 1 C s 42 1.124650 5 C s + 107 -1.099417 12 C py 25 0.815985 3 C px + 52 0.730613 6 C px 78 -0.722218 9 O s + 69 -0.687517 8 O s 44 -0.664689 5 C py + + Vector 65 Occ=0.000000D+00 E= 4.481705D-01 + MO Center= -5.3D-02, -9.0D-01, 1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.855087 1 C s 33 -1.411701 4 C s + 25 1.246017 3 C px 53 1.115022 6 C py + 34 0.860548 4 C px 69 0.834064 8 O s + 123 0.816061 16 H s 107 0.804672 12 C py + 78 0.785797 9 O s 8 0.741781 1 C py + + Vector 66 Occ=0.000000D+00 E= 4.654116D-01 + MO Center= -4.7D-01, -1.9D-01, -5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.085954 11 C s 33 1.666213 4 C s + 60 -1.461666 7 C s 69 -1.183566 8 O s + 97 -1.072434 11 C px 25 -0.959552 3 C px + 17 0.947059 2 C py 107 0.802328 12 C py + 78 0.735407 9 O s 7 -0.698505 1 C px + + Vector 67 Occ=0.000000D+00 E= 4.943334D-01 + MO Center= 7.7D-01, -1.5D+00, -7.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.713817 2 C s 35 -1.893143 4 C py + 6 1.547794 1 C s 97 -1.473311 11 C px + 24 -1.424837 3 C s 52 -1.298765 6 C px + 8 1.210291 1 C py 53 1.168415 6 C py + 69 -1.063699 8 O s 51 -1.010533 6 C s + + Vector 68 Occ=0.000000D+00 E= 4.978814D-01 + MO Center= 4.3D-01, -4.6D-01, 1.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.220050 3 C s 60 -2.073243 7 C s + 53 1.754491 6 C py 8 1.626163 1 C py + 108 1.421938 12 C pz 51 -1.244521 6 C s + 7 -1.222452 1 C px 114 1.222507 13 O s + 78 -1.194916 9 O s 17 1.069967 2 C py + + Vector 69 Occ=0.000000D+00 E= 5.297603D-01 + MO Center= 3.9D-01, 8.5D-01, 1.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.344522 12 C pz 60 2.088261 7 C s + 51 1.931486 6 C s 78 -1.458909 9 O s + 17 -1.177390 2 C py 116 1.021687 13 O py + 6 -1.006566 1 C s 98 1.005770 11 C py + 8 -0.950475 1 C py 33 -0.889528 4 C s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 17 0 8704 8704 + data(b): 2.69e+08 8.91e+06 0.00e+00 4.56e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04314512 y = -0.02902200 z = 0.01110773 + + moments of inertia (a.u.) + ------------------ + 2352.901860332041 -0.000000000000 -0.000000000001 + -0.000000000000 1663.594209381265 -0.000000000000 + -0.000000000001 -0.000000000000 3584.992328006921 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.00 0.47 0.98 + 2 C 6 6.20 2.00 0.70 2.03 0.48 0.99 + 3 C 6 6.21 2.00 0.69 2.02 0.49 1.01 + 4 C 6 6.17 2.00 0.71 2.00 0.48 0.98 + 5 C 6 6.52 2.00 0.65 2.11 0.74 1.02 + 6 C 6 6.12 2.00 0.69 2.06 0.45 0.93 + 7 C 6 5.62 2.00 0.71 1.96 0.41 0.54 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.92 2.83 1.06 1.74 + 10 O 8 8.72 2.00 0.89 2.90 1.06 1.86 + 11 C 6 5.22 2.00 0.76 1.90 0.12 0.43 + 12 C 6 5.25 2.00 0.76 1.86 0.24 0.40 + 13 O 8 8.73 2.00 0.88 2.89 1.11 1.86 + 14 H 1 0.56 0.47 0.08 + 15 H 1 0.73 0.52 0.20 + 16 H 1 0.77 0.53 0.24 + 17 H 1 0.78 0.53 0.25 + 18 H 1 0.78 0.53 0.24 + 19 H 1 0.78 0.52 0.26 + 20 H 1 0.80 0.53 0.27 + 21 H 1 0.80 0.52 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.772250 0.000000 0.000000 + 1 0 1 0 0.180087 0.000000 0.000000 + 1 0 0 1 -0.785866 0.000000 0.000000 + + 2 2 0 0 -53.233377 0.000000 778.343988 + 2 1 1 0 -6.810018 0.000000 -11.144281 + 2 1 0 1 -0.453750 0.000000 -3.193915 + 2 0 2 0 -45.396961 0.000000 1200.999151 + 2 0 1 1 -2.846426 0.000000 -11.664794 + 2 0 0 2 -62.752700 0.000000 113.104957 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.650139 -4.295548 0.500076 -0.007836 0.006980 -0.000863 + 2 C 3.615743 -1.502803 -0.831483 0.004674 -0.000037 -0.001849 + 3 C 1.731667 -5.439695 0.483952 0.006810 0.001649 -0.001548 + 4 C 3.861124 -4.044614 -0.187774 0.000295 -0.001131 0.000316 + 5 C 1.000090 6.479256 -0.368133 0.000616 -0.008460 -0.009753 + 6 C -0.935130 -1.736564 -0.148713 0.000747 0.007171 -0.001565 + 7 C 1.232212 -0.353329 -0.782527 -0.012337 0.025039 0.015634 + 8 O -5.422301 -1.905059 0.511355 -0.005666 -0.000422 0.001101 + 9 O 1.428918 3.224292 2.793254 0.003145 0.006790 0.039647 + 10 O -3.773641 1.688953 -0.891303 0.040717 0.000369 -0.008315 + 11 C -3.550662 -0.720157 -0.119767 -0.021419 0.011791 -0.000818 + 12 C 1.214080 3.813192 0.566682 0.003311 -0.031405 -0.007074 + 13 O 1.144887 2.187041 -1.494997 -0.004636 0.008290 -0.044708 + 14 H -5.592902 2.010836 -0.747421 -0.021547 -0.014057 0.007833 + 15 H -2.293337 -5.420800 1.020847 -0.008297 -0.011273 0.004216 + 16 H 5.277622 -0.416879 -1.355515 0.011809 0.002960 -0.002341 + 17 H 1.918250 -7.421507 0.994469 0.001742 -0.011111 0.002825 + 18 H 5.711706 -4.936535 -0.205173 0.009642 -0.005410 0.000321 + 19 H -0.777768 6.724881 -1.390063 -0.009834 0.002701 -0.000065 + 20 H 1.012005 7.772571 1.245956 -0.000685 0.007457 0.007685 + 21 H 2.607604 6.927176 -1.583443 0.008748 0.002107 -0.000679 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.86 | + ---------------------------------------- + | WALL | 0.07 | 12.86 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -644.66120519 0.0D+00 0.03673 0.00776 0.00000 0.00000 33.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39830 0.01754 + 2 Stretch 1 6 1.40512 0.01143 + 3 Stretch 1 15 1.08932 0.01385 + 4 Stretch 2 4 1.39359 0.00965 + 5 Stretch 2 7 1.40056 0.01967 + 6 Stretch 2 16 1.08651 0.01172 + 7 Stretch 3 4 1.39326 0.00801 + 8 Stretch 3 17 1.08746 0.01158 + 9 Stretch 4 18 1.08713 0.01103 + 10 Stretch 5 12 1.49932 0.00460 + 11 Stretch 5 19 1.09291 0.00882 + 12 Stretch 5 20 1.09453 0.01066 + 13 Stretch 5 21 1.09243 0.00767 + 14 Stretch 6 7 1.40131 0.00938 + 15 Stretch 6 11 1.48499 0.00654 + 16 Stretch 7 13 1.39694 -0.00804 + 17 Stretch 8 11 1.21887 0.00512 + 18 Stretch 9 12 1.22406 0.03673 + 19 Stretch 10 11 1.34382 -0.01452 + 20 Stretch 10 14 0.98062 0.01932 + 21 Stretch 12 13 1.39000 0.01061 + 22 Bend 1 3 4 120.07641 0.00193 + 23 Bend 1 3 17 119.86100 -0.00059 + 24 Bend 1 6 7 118.29708 -0.00058 + 25 Bend 1 6 11 116.52421 0.00157 + 26 Bend 2 4 3 119.89551 0.00004 + 27 Bend 2 4 18 120.05964 0.00040 + 28 Bend 2 7 6 120.97359 -0.00010 + 29 Bend 2 7 13 116.27901 -0.00116 + 30 Bend 3 1 6 120.83337 -0.00087 + 31 Bend 3 1 15 118.97138 -0.00211 + 32 Bend 3 4 18 120.04468 -0.00044 + 33 Bend 4 2 7 119.90586 -0.00042 + 34 Bend 4 2 16 119.83089 -0.00199 + 35 Bend 4 3 17 120.06254 -0.00134 + 36 Bend 5 12 9 124.34470 -0.00662 + 37 Bend 5 12 13 108.75879 -0.00719 + 38 Bend 6 1 15 120.19508 0.00298 + 39 Bend 6 7 13 122.69678 0.00127 + 40 Bend 6 11 8 125.01994 0.00432 + 41 Bend 6 11 10 114.98063 -0.00537 + 42 Bend 7 2 16 120.26155 0.00240 + 43 Bend 7 6 11 125.17733 -0.00099 + 44 Bend 7 13 12 112.52262 -0.02761 + 45 Bend 8 11 10 119.99502 0.00104 + 46 Bend 9 12 13 126.89496 0.01382 + 47 Bend 11 10 14 103.14379 -0.01834 + 48 Bend 12 5 19 109.88800 0.00068 + 49 Bend 12 5 20 109.29726 0.00008 + 50 Bend 12 5 21 109.85201 -0.00057 + 51 Bend 19 5 20 108.46529 -0.00144 + 52 Bend 19 5 21 110.68393 0.00197 + 53 Bend 20 5 21 108.61756 -0.00075 + 54 Torsion 1 3 4 2 0.32538 0.00012 + 55 Torsion 1 3 4 18 -179.82507 -0.00002 + 56 Torsion 1 6 7 2 1.58226 0.00044 + 57 Torsion 1 6 7 13 178.89757 0.00066 + 58 Torsion 1 6 11 8 2.95360 0.00054 + 59 Torsion 1 6 11 10 -176.27860 0.00140 + 60 Torsion 2 4 3 17 -179.75449 0.00002 + 61 Torsion 2 7 6 11 -177.97329 0.00089 + 62 Torsion 2 7 13 12 -96.24341 0.00191 + 63 Torsion 3 1 6 7 -0.75741 -0.00026 + 64 Torsion 3 1 6 11 178.83657 -0.00069 + 65 Torsion 3 4 2 7 0.48892 0.00006 + 66 Torsion 3 4 2 16 -179.98290 -0.00029 + 67 Torsion 4 2 7 6 -1.46663 -0.00040 + 68 Torsion 4 2 7 13 -178.94705 -0.00067 + 69 Torsion 4 3 1 6 -0.18514 -0.00007 + 70 Torsion 4 3 1 15 179.67085 -0.00027 + 71 Torsion 5 12 13 7 -177.58841 0.00013 + 72 Torsion 6 1 3 17 179.89457 0.00003 + 73 Torsion 6 7 2 16 179.00725 -0.00002 + 74 Torsion 6 7 13 12 86.32370 0.00168 + 75 Torsion 6 11 10 14 179.86293 -0.00031 + 76 Torsion 7 2 4 18 -179.36060 0.00020 + 77 Torsion 7 6 1 15 179.38837 -0.00005 + 78 Torsion 7 6 11 8 -177.48378 0.00008 + 79 Torsion 7 6 11 10 3.28402 0.00094 + 80 Torsion 7 13 12 9 2.85199 0.00023 + 81 Torsion 8 11 10 14 0.58895 0.00047 + 82 Torsion 9 12 5 19 -120.54640 0.00125 + 83 Torsion 9 12 5 20 -1.62988 -0.00005 + 84 Torsion 9 12 5 21 117.45096 -0.00127 + 85 Torsion 11 6 1 15 -1.01765 -0.00048 + 86 Torsion 11 6 7 13 -0.65797 0.00112 + 87 Torsion 13 7 2 16 1.52682 -0.00029 + 88 Torsion 13 12 5 19 59.88018 0.00124 + 89 Torsion 13 12 5 20 178.79669 -0.00007 + 90 Torsion 13 12 5 21 -62.12247 -0.00128 + 91 Torsion 15 1 3 17 -0.24944 -0.00017 + 92 Torsion 16 2 4 18 0.16757 -0.00015 + 93 Torsion 17 3 4 18 0.09506 -0.00012 + + Restricting large step in mode 20 eval= 5.5D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 27 eval= 6.1D-02 step= 4.6D-01 new= 3.0D-01 + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 34.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 34.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.972D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6491637183 4.57D-01 5.34D-02 40.4 + 2 -644.6729144082 3.54D-02 4.21D-03 41.6 + 3 -644.6731000415 8.89D-04 2.79D-04 43.6 + 4 -644.6731002671 3.70D-06 9.57D-07 46.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.673100267060 + One-electron energy = -2435.901707989729 + Two-electron energy = 1007.709541070153 + Nuclear repulsion energy = 783.519066652516 + + Time for solution = 14.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6189 + 2 -20.6157 + 3 -20.5709 + 4 -20.5695 + 5 -11.4222 + 6 -11.4136 + 7 -11.3395 + 8 -11.2772 + 9 -11.2675 + 10 -11.2646 + 11 -11.2562 + 12 -11.2534 + 13 -11.2477 + 14 -1.4956 + 15 -1.4876 + 16 -1.3923 + 17 -1.3794 + 18 -1.1928 + 19 -1.0726 + 20 -1.0623 + 21 -1.0237 + 22 -0.9218 + 23 -0.8748 + 24 -0.8335 + 25 -0.8016 + 26 -0.7349 + 27 -0.7134 + 28 -0.7018 + 29 -0.6921 + 30 -0.6743 + 31 -0.6676 + 32 -0.6432 + 33 -0.6374 + 34 -0.6275 + 35 -0.5902 + 36 -0.5852 + 37 -0.5775 + 38 -0.5628 + 39 -0.5382 + 40 -0.5258 + 41 -0.5195 + 42 -0.4836 + 43 -0.4714 + 44 -0.4632 + 45 -0.4557 + 46 -0.3656 + 47 -0.3555 + 48 0.0754 + 49 0.1291 + 50 0.1713 + 51 0.2151 + 52 0.2205 + 53 0.2333 + 54 0.2531 + 55 0.2837 + 56 0.2933 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495635D+00 + MO Center= -6.5D-02, 1.1D+00, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.313205 13 O s 110 0.255504 13 O s + 78 0.246640 9 O s 74 0.241112 9 O s + 101 0.211031 12 C s 87 0.180712 10 O s + 83 0.164356 10 O s + + Vector 15 Occ=2.000000D+00 E=-1.487629D+00 + MO Center= -1.5D+00, 3.8D-01, 5.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.313418 10 O s 83 0.276369 10 O s + 65 0.231343 8 O s 69 0.221049 8 O s + 92 0.216273 11 C s 114 -0.156641 13 O s + 78 -0.152472 9 O s 74 -0.151091 9 O s + + Vector 16 Occ=2.000000D+00 E=-1.392312D+00 + MO Center= 5.9D-01, 1.4D+00, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.422213 13 O s 78 -0.328268 9 O s + 74 -0.317305 9 O s 110 0.313701 13 O s + 104 -0.208887 12 C pz + + Vector 17 Occ=2.000000D+00 E=-1.379379D+00 + MO Center= -2.3D+00, -1.4D-01, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.396018 10 O s 69 0.381133 8 O s + 65 0.330562 8 O s 83 -0.316223 10 O s + 94 -0.180658 11 C py 64 -0.153472 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192786D+00 + MO Center= 6.5D-01, -1.4D+00, -7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202091 6 C s 2 0.184222 1 C s + 56 0.174800 7 C s 11 0.170891 2 C s + 20 0.170422 3 C s 29 0.170881 4 C s + + Vector 19 Occ=2.000000D+00 E=-1.072618D+00 + MO Center= 5.5D-01, -1.2D+00, -9.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.248577 6 C s 29 0.240332 4 C s + 51 -0.167820 6 C s 33 0.162175 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.062263D+00 + MO Center= 6.2D-01, 1.4D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197191 1 C s 38 0.188755 5 C s + 42 0.183364 5 C s 11 -0.181820 2 C s + 56 -0.175014 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.023699D+00 + MO Center= 6.4D-01, 1.2D+00, -1.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.274929 5 C s 42 0.273856 5 C s + 20 -0.167636 3 C s 103 0.152638 12 C py + + Vector 22 Occ=2.000000D+00 E=-9.218472D-01 + MO Center= -2.5D-01, -7.3D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.221735 11 C s 29 0.191915 4 C s + 33 0.161857 4 C s 84 0.156190 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.748172D-01 + MO Center= 5.9D-01, -4.4D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.233443 13 O py 20 -0.170609 3 C s + 49 -0.157524 6 C py 11 0.153676 2 C s + 31 0.150862 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.335124D-01 + MO Center= -1.7D-01, -5.7D-01, -1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.204414 7 C px 85 -0.201653 10 O py + 92 0.162745 11 C s 48 -0.155194 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.015904D-01 + MO Center= 1.4D-01, -8.1D-03, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.196761 13 O py 58 0.180515 7 C py + 85 0.167808 10 O py 101 -0.166459 12 C s + 94 -0.152714 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.348939D-01 + MO Center= -6.3D-02, -7.6D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.199444 11 C py 85 -0.184484 10 O py + 13 -0.169311 2 C py 22 0.163050 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.133751D-01 + MO Center= -6.3D-01, -4.4D-01, 4.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.260034 8 O s 84 0.199464 10 O px + 111 -0.170229 13 O px 66 -0.166069 8 O px + 67 -0.153944 8 O py + + Vector 28 Occ=2.000000D+00 E=-7.018140D-01 + MO Center= 4.8D-01, 1.9D+00, 3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.283814 9 O py 103 0.257848 12 C py + 42 -0.194247 5 C s 41 0.167940 5 C pz + 107 0.167256 12 C py 40 -0.163762 5 C py + 113 -0.163670 13 O pz 105 0.162400 12 C s + 78 -0.151972 9 O s + + Vector 29 Occ=2.000000D+00 E=-6.921195D-01 + MO Center= 1.6D-01, 6.0D-01, 1.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.241517 9 O pz 113 -0.240251 13 O pz + 78 0.223231 9 O s 117 -0.158288 13 O pz + 103 0.154892 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.742719D-01 + MO Center= -3.1D-01, -3.7D-01, 4.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.215450 10 O px 69 0.178615 8 O s + 67 -0.176740 8 O py 57 0.171541 7 C px + 111 0.160315 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.675887D-01 + MO Center= 5.0D-01, -4.3D-01, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.181205 4 C px 66 -0.179179 8 O px + 22 -0.161716 3 C py 31 -0.161255 4 C py + 51 0.158478 6 C s 111 0.157491 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.432279D-01 + MO Center= -1.2D+00, 1.6D-01, -5.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.342177 10 O pz 95 0.244013 11 C pz + 90 0.238236 10 O pz 68 0.201171 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.373827D-01 + MO Center= -1.2D-01, 3.3D-01, -4.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.204049 10 O pz 39 0.187689 5 C px + 3 0.178198 1 C px 12 0.176440 2 C px + 102 0.154565 12 C px 68 0.152619 8 O pz + + Vector 34 Occ=2.000000D+00 E=-6.275160D-01 + MO Center= 6.2D-01, -7.6D-01, -5.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246197 1 C py 12 0.198986 2 C px + 13 0.195756 2 C py 122 0.187808 16 H s + 49 -0.175887 6 C py 120 -0.164756 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.901716D-01 + MO Center= -1.1D+00, -9.1D-02, -9.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.290024 10 O px 66 0.267597 8 O px + 93 -0.186698 11 C px 85 0.181644 10 O py + 88 0.180877 10 O px 70 0.171616 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.852220D-01 + MO Center= 5.7D-01, 1.5D+00, 3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.283583 9 O pz 113 0.270846 13 O pz + 41 0.248753 5 C pz 104 -0.209583 12 C pz + 117 0.201957 13 O pz 81 0.167461 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.774754D-01 + MO Center= 3.3D-01, 2.1D+00, -4.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.278089 5 C pz 130 0.244466 20 H s + 40 0.241095 5 C py 131 0.179023 20 H s + 22 -0.166857 3 C py 45 0.150053 5 C pz + + Vector 38 Occ=2.000000D+00 E=-5.628239D-01 + MO Center= 7.2D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.290315 13 O px 39 0.285657 5 C px + 115 -0.205464 13 O px 21 0.189437 3 C px + 43 0.175515 5 C px 30 -0.173632 4 C px + 132 0.160633 21 H s 3 -0.159723 1 C px + 128 -0.154224 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.381579D-01 + MO Center= 6.5D-01, -1.1D+00, -1.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213871 4 C py 22 -0.185200 3 C py + 4 0.183516 1 C py 13 -0.170901 2 C py + 124 0.154240 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.258421D-01 + MO Center= 6.2D-01, -4.7D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232122 9 O px 30 -0.212277 4 C px + 3 -0.197293 1 C px 21 0.192544 3 C px + 57 -0.193128 7 C px 79 0.165668 9 O px + 12 0.153421 2 C px + + Vector 41 Occ=2.000000D+00 E=-5.194949D-01 + MO Center= 3.8D-01, -8.2D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218004 13 O pz 86 0.186067 10 O pz + 5 -0.179441 1 C pz 117 0.173224 13 O pz + 32 -0.170679 4 C pz 90 0.151369 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.835524D-01 + MO Center= -1.8D+00, -3.6D-01, 7.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.401629 8 O pz 86 -0.356506 10 O pz + 72 0.309645 8 O pz 90 -0.307749 10 O pz + 95 0.157229 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714129D-01 + MO Center= 2.0D-01, 9.2D-01, 2.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.410597 13 O px 75 -0.356408 9 O px + 115 0.346199 13 O px 79 -0.278912 9 O px + 67 0.187132 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.631912D-01 + MO Center= -1.8D+00, -4.4D-01, 2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.407005 8 O py 66 -0.315647 8 O px + 71 0.294942 8 O py 52 -0.251130 6 C px + 70 -0.215572 8 O px 85 0.214582 10 O py + 89 0.215307 10 O py 48 -0.183208 6 C px + 51 0.182736 6 C s 87 -0.181130 10 O s + + Vector 45 Occ=2.000000D+00 E=-4.557051D-01 + MO Center= 4.2D-01, 1.6D+00, 8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.521589 9 O py 80 0.376607 9 O py + 113 0.214005 13 O pz 117 0.210641 13 O pz + 114 0.181035 13 O s 40 0.166799 5 C py + 42 -0.151259 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.655616D-01 + MO Center= 5.1D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321802 6 C pz 54 0.287378 6 C pz + 32 -0.284707 4 C pz 36 -0.235265 4 C pz + 14 -0.203555 2 C pz 5 0.174424 1 C pz + 68 -0.169696 8 O pz 18 -0.166084 2 C pz + + Vector 47 Occ=2.000000D+00 E=-3.554686D-01 + MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.294677 7 C pz 23 0.291240 3 C pz + 27 0.247986 3 C pz 14 -0.246131 2 C pz + 5 0.234989 1 C pz 18 -0.211354 2 C pz + 63 -0.212144 7 C pz 9 0.196446 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.538467D-02 + MO Center= -1.3D-01, -1.2D+00, -4.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.424151 4 C pz 54 0.373981 6 C pz + 9 -0.313102 1 C pz 63 -0.276624 7 C pz + 99 0.266142 11 C pz 32 0.262089 4 C pz + 72 -0.263353 8 O pz 95 0.261886 11 C pz + 50 0.216841 6 C pz 68 -0.212350 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.291046D-01 + MO Center= 7.8D-01, -1.5D+00, -7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.498850 1 C pz 18 0.484122 2 C pz + 27 -0.482887 3 C pz 63 -0.462410 7 C pz + 59 -0.306945 7 C pz 5 0.270151 1 C pz + 14 0.263027 2 C pz 23 -0.256821 3 C pz + 62 -0.164531 7 C py 105 0.159558 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.712933D-01 + MO Center= 6.1D-01, 2.2D+00, 3.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.600828 12 C px 129 0.523510 19 H s + 133 -0.506945 21 H s 102 0.491272 12 C px + 79 -0.470599 9 O px 75 -0.348405 9 O px + 43 0.319293 5 C px 61 -0.288853 7 C px + 15 0.243834 2 C s 51 -0.240876 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.151306D-01 + MO Center= -2.0D+00, 8.2D-01, -2.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.330719 14 H s 87 -0.842278 10 O s + 42 -0.615332 5 C s 96 0.529740 11 C s + 129 0.506652 19 H s 60 -0.473054 7 C s + 52 0.461543 6 C px 88 0.436735 10 O px + 125 0.409425 17 H s 123 0.400352 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.204587D-01 + MO Center= -5.2D-01, -1.1D+00, -4.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.582570 11 C pz 36 -0.528252 4 C pz + 95 0.420566 11 C pz 27 0.400794 3 C pz + 72 -0.361606 8 O pz 18 0.358446 2 C pz + 54 -0.328094 6 C pz 68 -0.245621 8 O pz + 32 -0.224077 4 C pz 90 -0.204073 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333038D-01 + MO Center= 1.3D+00, -1.4D+00, -9.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.149103 18 H s 33 -0.954913 4 C s + 125 0.906017 17 H s 123 0.887382 16 H s + 24 -0.801932 3 C s 42 0.733763 5 C s + 15 -0.602646 2 C s 119 -0.519233 14 H s + 121 0.519230 15 H s 34 -0.486456 4 C px + + Vector 54 Occ=0.000000D+00 E= 2.530646D-01 + MO Center= 4.0D-01, 3.2D+00, -4.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.333946 5 C s 133 -1.344452 21 H s + 131 -0.972632 20 H s 129 -0.905157 19 H s + 119 0.588661 14 H s 105 -0.564557 12 C s + 123 -0.508465 16 H s 44 0.362158 5 C py + 16 0.357970 2 C px 114 0.319276 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.837419D-01 + MO Center= 1.1D+00, -6.2D-01, 9.5D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.356354 17 H s 123 -1.238286 16 H s + 24 -1.225106 3 C s 131 1.034648 20 H s + 15 0.775203 2 C s 121 0.747066 15 H s + 45 -0.679565 5 C pz 26 0.645586 3 C py + 16 0.583165 2 C px 133 -0.499967 21 H s + + Vector 56 Occ=0.000000D+00 E= 2.932521D-01 + MO Center= 6.9D-01, 1.0D+00, -5.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.228147 20 H s 45 -0.953194 5 C pz + 121 -0.877813 15 H s 129 -0.873827 19 H s + 33 -0.860781 4 C s 127 0.847872 18 H s + 123 0.833302 16 H s 6 0.732109 1 C s + 24 0.722821 3 C s 15 -0.634504 2 C s + + Vector 57 Occ=0.000000D+00 E= 3.139214D-01 + MO Center= 2.3D+00, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.973442 18 H s 123 -1.544508 16 H s + 6 1.428875 1 C s 34 -1.402120 4 C px + 16 1.248721 2 C px 33 -0.920998 4 C s + 60 0.805878 7 C s 129 0.623429 19 H s + 35 0.580424 4 C py 51 -0.573051 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.196114D-01 + MO Center= 3.5D-01, 7.4D-01, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.220421 17 H s 133 1.059124 21 H s + 121 -1.036732 15 H s 26 1.008407 3 C py + 43 -1.011506 5 C px 129 -0.974884 19 H s + 131 -0.823461 20 H s 15 0.805430 2 C s + 7 -0.741723 1 C px 62 0.687266 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.305548D-01 + MO Center= 3.4D-01, 5.0D-01, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.333824 15 H s 129 -1.214683 19 H s + 125 -1.194411 17 H s 26 -1.151247 3 C py + 133 1.107370 21 H s 43 -1.097207 5 C px + 7 1.027421 1 C px 123 -0.824545 16 H s + 51 -0.797542 6 C s 16 0.776889 2 C px + + Vector 60 Occ=0.000000D+00 E= 3.479281D-01 + MO Center= 2.5D-01, 9.9D-02, -3.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.670906 12 C s 121 1.113045 15 H s + 44 1.045883 5 C py 15 -1.009763 2 C s + 114 -0.802702 13 O s 125 -0.686078 17 H s + 60 0.670956 7 C s 8 0.664325 1 C py + 131 -0.608652 20 H s 35 0.572412 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.728294D-01 + MO Center= 3.5D-01, -1.1D+00, -4.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -0.667577 6 C pz 8 0.632778 1 C py + 62 0.632227 7 C py 121 0.628014 15 H s + 15 -0.556162 2 C s 24 0.549187 3 C s + 35 0.529657 4 C py 96 -0.506336 11 C s + 114 -0.494488 13 O s 18 -0.490656 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.047471D-01 + MO Center= 4.6D-01, 2.3D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.235122 12 C s 42 -1.940657 5 C s + 44 1.664453 5 C py 107 1.493511 12 C py + 45 -0.932566 5 C pz 96 0.760903 11 C s + 33 -0.611472 4 C s 108 -0.541886 12 C pz + 17 -0.469302 2 C py 6 0.415478 1 C s + + Vector 63 Occ=0.000000D+00 E= 4.214902D-01 + MO Center= 5.4D-01, -1.0D+00, -4.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.239436 7 C s 33 -1.542017 4 C s + 24 1.503675 3 C s 26 1.301004 3 C py + 15 -1.134765 2 C s 34 1.007580 4 C px + 16 0.993229 2 C px 17 -0.932485 2 C py + 125 0.876292 17 H s 51 -0.862964 6 C s + + Vector 64 Occ=0.000000D+00 E= 4.249070D-01 + MO Center= -9.3D-01, -4.5D-01, -1.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.290890 11 C s 6 1.629097 1 C s + 33 -1.350287 4 C s 25 0.975683 3 C px + 52 0.937018 6 C px 42 0.795248 5 C s + 51 -0.774745 6 C s 89 0.743870 10 O py + 107 -0.692301 12 C py 34 0.683830 4 C px + + Vector 65 Occ=0.000000D+00 E= 4.609079D-01 + MO Center= -5.5D-01, -9.1D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.947254 11 C s 33 1.638147 4 C s + 69 -1.429698 8 O s 6 -1.396265 1 C s + 25 -1.276652 3 C px 97 -1.116807 11 C px + 17 0.944101 2 C py 34 -0.900721 4 C px + 78 -0.845572 9 O s 7 -0.802371 1 C px + + Vector 66 Occ=0.000000D+00 E= 4.844135D-01 + MO Center= 3.0D-01, 1.0D+00, 3.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.036595 9 O s 108 -1.998898 12 C pz + 105 -1.289838 12 C s 60 -1.227900 7 C s + 33 1.219765 4 C s 96 1.206610 11 C s + 42 -1.083267 5 C s 107 1.065671 12 C py + 81 -0.804578 9 O pz 44 0.692428 5 C py + + Vector 67 Occ=0.000000D+00 E= 4.969197D-01 + MO Center= 1.0D+00, -1.1D+00, 3.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.717852 3 C s 35 1.760778 4 C py + 15 -1.706665 2 C s 7 -1.628399 1 C px + 17 1.484614 2 C py 60 -1.345786 7 C s + 114 1.005403 13 O s 33 0.974104 4 C s + 26 0.933158 3 C py 8 0.902191 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.015686D-01 + MO Center= 1.3D-01, -1.1D+00, 9.9D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.175391 6 C py 15 2.133475 2 C s + 8 1.972668 1 C py 6 1.896995 1 C s + 60 -1.676006 7 C s 97 -1.671732 11 C px + 16 -1.320338 2 C px 69 -1.155166 8 O s + 51 -1.130066 6 C s 35 -1.107172 4 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 15 0 7590 7590 + data(b): 2.66e+08 7.86e+06 0.00e+00 3.98e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03591637 y = -0.04157489 z = 0.05362590 + + moments of inertia (a.u.) + ------------------ + 2436.723030826630 0.087060968912 17.673127758807 + 0.087060968912 1601.718373286443 -24.820527935775 + 17.673127758807 -24.820527935775 3662.052397699757 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.03 0.46 0.96 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.05 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.47 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.96 0.39 0.50 + 8 O 8 8.55 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.52 2.00 0.91 2.86 1.04 1.70 + 10 O 8 8.74 2.00 0.89 2.92 1.04 1.90 + 11 C 6 5.20 2.00 0.76 1.90 0.13 0.41 + 12 C 6 5.25 2.00 0.76 1.89 0.23 0.37 + 13 O 8 8.78 2.00 0.87 2.91 1.09 1.91 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.19 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.776186 0.000000 0.593738 + 1 0 1 0 0.307532 0.000000 -1.024097 + 1 0 0 1 -0.814937 0.000000 3.567407 + + 2 2 0 0 -52.850275 0.000000 760.055322 + 2 1 1 0 -7.124690 0.000000 -11.688903 + 2 1 0 1 -0.295462 0.000000 -12.455739 + 2 0 2 0 -44.378095 0.000000 1260.375824 + 2 0 1 1 -3.081386 0.000000 0.325891 + 2 0 0 2 -62.200233 0.000000 98.991067 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-02 hess= 1.8D-02 energy= -644.673100 mode=downhill + new step= 0.83 predicted energy= -644.673616 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33435356 -2.30742858 0.21767100 + 2 C 6.0000 1.91932035 -0.82788470 -0.38178049 + 3 C 6.0000 0.90336394 -2.92297540 0.20382183 + 4 C 6.0000 2.03330732 -2.17897279 -0.09953704 + 5 C 6.0000 0.51904662 3.48259148 -0.24569828 + 6 C 6.0000 -0.46868384 -0.94892114 -0.06536079 + 7 C 6.0000 0.68001609 -0.21720234 -0.35293423 + 8 O 8.0000 -2.81485738 -1.08136898 0.26664156 + 9 O 8.0000 0.68738350 1.79605851 1.46543273 + 10 O 8.0000 -2.00813251 0.89644074 -0.35648958 + 11 C 6.0000 -1.84547913 -0.41294074 -0.03178778 + 12 C 6.0000 0.61970829 2.10044832 0.31285306 + 13 O 8.0000 0.63743887 1.14882665 -0.68365363 + 14 H 1.0000 -2.92953695 1.14592673 -0.30307851 + 15 H 1.0000 -1.21180300 -2.87749240 0.44959477 + 16 H 1.0000 2.78534868 -0.24378198 -0.62145071 + 17 H 1.0000 0.98409204 -3.96925888 0.42689186 + 18 H 1.0000 2.99869134 -2.64752682 -0.11591776 + 19 H 1.0000 -0.38459065 3.56996288 -0.83372810 + 20 H 1.0000 0.48757361 4.19580997 0.56586681 + 21 H 1.0000 1.37775446 3.69391835 -0.87027248 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 783.3009764133 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5284918959 -0.8551050270 2.9797920537 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 51.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 51.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.978D+06 #integrals = 2.217D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6729266931 7.80D-02 6.23D-03 55.8 + 2 -644.6736197613 6.08D-03 7.28D-04 57.0 + 3 -644.6736254609 2.50D-05 7.46D-06 59.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.673625460902 + One-electron energy = -2435.445369603048 + Two-electron energy = 1007.470767728850 + Nuclear repulsion energy = 783.300976413297 + + Time for solution = 13.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6210 + 2 -20.6190 + 3 -20.5727 + 4 -20.5703 + 5 -11.4224 + 6 -11.4147 + 7 -11.3399 + 8 -11.2782 + 9 -11.2684 + 10 -11.2661 + 11 -11.2576 + 12 -11.2546 + 13 -11.2479 + 14 -1.4954 + 15 -1.4882 + 16 -1.3933 + 17 -1.3799 + 18 -1.1914 + 19 -1.0722 + 20 -1.0614 + 21 -1.0222 + 22 -0.9212 + 23 -0.8739 + 24 -0.8325 + 25 -0.8005 + 26 -0.7341 + 27 -0.7142 + 28 -0.7009 + 29 -0.6933 + 30 -0.6747 + 31 -0.6672 + 32 -0.6439 + 33 -0.6368 + 34 -0.6269 + 35 -0.5914 + 36 -0.5853 + 37 -0.5761 + 38 -0.5627 + 39 -0.5372 + 40 -0.5254 + 41 -0.5199 + 42 -0.4839 + 43 -0.4723 + 44 -0.4638 + 45 -0.4562 + 46 -0.3657 + 47 -0.3553 + 48 0.0748 + 49 0.1279 + 50 0.1688 + 51 0.2148 + 52 0.2198 + 53 0.2325 + 54 0.2527 + 55 0.2832 + 56 0.2926 + 57 0.3130 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495438D+00 + MO Center= -6.9D-01, 8.1D-01, 7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.279396 13 O s 87 0.250249 10 O s + 83 0.225040 10 O s 110 0.224015 13 O s + 78 0.198374 9 O s 74 0.192962 9 O s + 101 0.173577 12 C s 65 0.168856 8 O s + 69 0.169184 8 O s 92 0.167652 11 C s + + Vector 15 Occ=2.000000D+00 E=-1.488182D+00 + MO Center= -9.1D-01, 7.1D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.267438 10 O s 83 0.233891 10 O s + 114 -0.234367 13 O s 110 -0.201697 13 O s + 78 -0.198145 9 O s 65 0.194847 8 O s + 74 -0.194797 9 O s 69 0.183710 8 O s + 92 0.182609 11 C s 101 -0.169650 12 C s + + Vector 16 Occ=2.000000D+00 E=-1.393277D+00 + MO Center= 6.0D-01, 1.4D+00, 3.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.410820 13 O s 78 -0.340350 9 O s + 74 -0.326884 9 O s 110 0.304132 13 O s + 104 -0.210272 12 C pz + + Vector 17 Occ=2.000000D+00 E=-1.379858D+00 + MO Center= -2.3D+00, -1.6D-01, -2.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.393099 10 O s 69 0.385344 8 O s + 65 0.334606 8 O s 83 -0.312259 10 O s + 94 -0.180093 11 C py 64 -0.155312 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191428D+00 + MO Center= 6.4D-01, -1.4D+00, -7.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202547 6 C s 2 0.184081 1 C s + 56 0.174793 7 C s 11 0.170573 2 C s + 20 0.170359 3 C s 29 0.170971 4 C s + + Vector 19 Occ=2.000000D+00 E=-1.072212D+00 + MO Center= 5.5D-01, -1.2D+00, -9.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.247999 6 C s 29 0.240341 4 C s + 51 -0.167317 6 C s 33 0.162504 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.061402D+00 + MO Center= 6.2D-01, 1.6D-01, -1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196608 1 C s 38 0.189540 5 C s + 42 0.183617 5 C s 11 -0.181090 2 C s + 56 -0.174043 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022210D+00 + MO Center= 6.4D-01, 1.1D+00, -1.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.272958 5 C s 42 0.272916 5 C s + 20 -0.168637 3 C s 103 0.151459 12 C py + + Vector 22 Occ=2.000000D+00 E=-9.211613D-01 + MO Center= -2.5D-01, -7.2D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.221221 11 C s 29 0.191898 4 C s + 33 0.162914 4 C s 84 0.155657 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.739005D-01 + MO Center= 6.0D-01, -4.3D-01, -1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.232789 13 O py 20 -0.169766 3 C s + 49 -0.157240 6 C py 11 0.154428 2 C s + 15 0.150971 2 C s 31 0.150915 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.324522D-01 + MO Center= -1.7D-01, -5.4D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.202913 7 C px 85 -0.198821 10 O py + 92 0.164227 11 C s 48 -0.158082 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.005438D-01 + MO Center= 1.4D-01, 5.3D-04, -1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.192622 13 O py 58 0.175777 7 C py + 85 0.169543 10 O py 101 -0.167786 12 C s + 94 -0.152627 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.340895D-01 + MO Center= -8.0D-02, -7.2D-01, 5.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.201282 11 C py 85 0.188122 10 O py + 13 0.167865 2 C py 22 -0.161479 3 C py + 48 -0.150522 6 C px 78 -0.150376 9 O s + + Vector 27 Occ=2.000000D+00 E=-7.142262D-01 + MO Center= -7.2D-01, -4.3D-01, 2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.266945 8 O s 84 0.210409 10 O px + 111 -0.171553 13 O px 66 -0.167092 8 O px + 67 -0.156882 8 O py + + Vector 28 Occ=2.000000D+00 E=-7.008600D-01 + MO Center= 4.8D-01, 1.9D+00, 3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.278330 9 O py 103 0.242763 12 C py + 42 -0.183475 5 C s 78 -0.174621 9 O s + 41 0.166164 5 C pz 105 0.160803 12 C s + 107 0.159711 12 C py 40 -0.157075 5 C py + 77 -0.156648 9 O pz 101 0.156124 12 C s + + Vector 29 Occ=2.000000D+00 E=-6.933291D-01 + MO Center= 1.8D-01, 6.3D-01, 8.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.252660 13 O pz 77 -0.220812 9 O pz + 78 -0.205021 9 O s 103 -0.172457 12 C py + 117 0.164642 13 O pz + + Vector 30 Occ=2.000000D+00 E=-6.746611D-01 + MO Center= -2.3D-01, -3.5D-01, 3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.211189 10 O px 57 0.170999 7 C px + 69 0.171628 8 O s 67 -0.166494 8 O py + 111 0.165225 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.672048D-01 + MO Center= 4.7D-01, -4.6D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.185231 8 O px 30 0.182319 4 C px + 22 -0.160987 3 C py 31 -0.160549 4 C py + 51 0.161096 6 C s 111 0.159851 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.439064D-01 + MO Center= -1.4D+00, 1.4D-01, -7.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.367273 10 O pz 95 0.258242 11 C pz + 90 0.255274 10 O pz 68 0.217562 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.368073D-01 + MO Center= 1.4D-01, 3.2D-01, -4.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.194835 5 C px 3 0.191926 1 C px + 12 0.192132 2 C px 102 0.161722 12 C px + 86 0.159148 10 O pz + + Vector 34 Occ=2.000000D+00 E=-6.268951D-01 + MO Center= 6.1D-01, -6.9D-01, -5.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246064 1 C py 13 0.195506 2 C py + 12 0.191425 2 C px 122 0.184186 16 H s + 49 -0.178274 6 C py 120 -0.161273 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913663D-01 + MO Center= -1.1D+00, -1.2D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.292269 10 O px 66 0.270597 8 O px + 93 -0.195790 11 C px 88 0.182431 10 O px + 85 0.179903 10 O py 70 0.173544 8 O px + 52 0.151326 6 C px + + Vector 36 Occ=2.000000D+00 E=-5.852793D-01 + MO Center= 5.8D-01, 1.3D+00, 4.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.290407 9 O pz 113 0.274353 13 O pz + 41 0.224486 5 C pz 104 -0.213875 12 C pz + 117 0.205186 13 O pz 81 0.172690 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.760627D-01 + MO Center= 3.9D-01, 2.3D+00, -2.9D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.300071 5 C pz 130 0.254058 20 H s + 40 0.236311 5 C py 131 0.186675 20 H s + 45 0.161165 5 C pz 22 -0.160250 3 C py + + Vector 38 Occ=2.000000D+00 E=-5.626716D-01 + MO Center= 7.2D-01, 1.1D+00, -3.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.293594 13 O px 39 0.284250 5 C px + 115 -0.207615 13 O px 21 0.191776 3 C px + 30 -0.174270 4 C px 43 0.175090 5 C px + 3 -0.162819 1 C px 132 0.160967 21 H s + 128 -0.152641 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.372494D-01 + MO Center= 6.6D-01, -1.0D+00, -1.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215690 4 C py 22 -0.184105 3 C py + 4 0.183033 1 C py 13 -0.171938 2 C py + 124 0.154099 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.254329D-01 + MO Center= 6.3D-01, -4.6D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232559 9 O px 30 -0.212299 4 C px + 3 -0.197052 1 C px 21 0.192819 3 C px + 57 -0.193691 7 C px 79 0.166175 9 O px + 12 0.153879 2 C px + + Vector 41 Occ=2.000000D+00 E=-5.198626D-01 + MO Center= 3.7D-01, -8.5D-01, -1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.212667 13 O pz 86 0.188239 10 O pz + 5 -0.181829 1 C pz 32 -0.173716 4 C pz + 117 0.169201 13 O pz 90 0.152988 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.838882D-01 + MO Center= -1.8D+00, -3.6D-01, 2.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.402817 8 O pz 86 -0.352639 10 O pz + 72 0.310553 8 O pz 90 -0.304332 10 O pz + 95 0.156625 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.723214D-01 + MO Center= 1.9D-01, 9.2D-01, 2.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.405492 13 O px 75 -0.359269 9 O px + 115 0.341709 13 O px 79 -0.281201 9 O px + 67 0.189798 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.637862D-01 + MO Center= -1.8D+00, -4.4D-01, 2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.406707 8 O py 66 -0.313265 8 O px + 71 0.294917 8 O py 52 -0.253809 6 C px + 70 -0.213810 8 O px 85 0.212769 10 O py + 89 0.212805 10 O py 48 -0.184898 6 C px + 51 0.181120 6 C s 87 -0.181553 10 O s + + Vector 45 Occ=2.000000D+00 E=-4.561878D-01 + MO Center= 4.4D-01, 1.7D+00, 8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.523359 9 O py 80 0.378237 9 O py + 113 0.208507 13 O pz 117 0.207850 13 O pz + 114 0.181526 13 O s 40 0.170454 5 C py + 42 -0.151809 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656963D-01 + MO Center= 5.2D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321970 6 C pz 54 0.287456 6 C pz + 32 -0.285128 4 C pz 36 -0.235709 4 C pz + 14 -0.197950 2 C pz 5 0.168486 1 C pz + 68 -0.167869 8 O pz 18 -0.161454 2 C pz + + Vector 47 Occ=2.000000D+00 E=-3.553174D-01 + MO Center= 8.0D-01, -1.5D+00, -8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.292708 7 C pz 23 0.288385 3 C pz + 14 -0.249410 2 C pz 27 0.246106 3 C pz + 5 0.238690 1 C pz 18 -0.214266 2 C pz + 63 -0.211664 7 C pz 9 0.199340 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.484592D-02 + MO Center= -1.3D-01, -1.2D+00, -4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.421986 4 C pz 54 0.372642 6 C pz + 9 -0.311879 1 C pz 63 -0.277196 7 C pz + 99 0.265451 11 C pz 32 0.261141 4 C pz + 72 -0.261720 8 O pz 95 0.260944 11 C pz + 50 0.216691 6 C pz 68 -0.211168 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278617D-01 + MO Center= 7.8D-01, -1.5D+00, -7.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.495609 1 C pz 18 0.482958 2 C pz + 27 -0.478544 3 C pz 63 -0.459261 7 C pz + 59 -0.305656 7 C pz 5 0.269539 1 C pz + 14 0.263282 2 C pz 23 -0.255683 3 C pz + 62 -0.169402 7 C py 105 0.163707 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.687794D-01 + MO Center= 6.2D-01, 2.2D+00, 3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.601264 12 C px 129 0.511326 19 H s + 133 -0.495227 21 H s 102 0.492548 12 C px + 79 -0.468406 9 O px 75 -0.348682 9 O px + 43 0.308268 5 C px 61 -0.281663 7 C px + 15 0.236330 2 C s 51 -0.234238 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.147821D-01 + MO Center= -2.0D+00, 7.7D-01, -2.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.325929 14 H s 87 -0.829312 10 O s + 42 -0.597848 5 C s 96 0.521335 11 C s + 129 0.491528 19 H s 60 -0.468720 7 C s + 52 0.459870 6 C px 88 0.437165 10 O px + 125 0.414031 17 H s 123 0.401934 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198037D-01 + MO Center= -5.3D-01, -1.1D+00, -5.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 -0.577181 11 C pz 36 0.524738 4 C pz + 95 -0.418356 11 C pz 27 -0.400175 3 C pz + 72 0.358844 8 O pz 18 -0.352961 2 C pz + 54 0.323384 6 C pz 68 0.244018 8 O pz + 32 0.223241 4 C pz 90 0.202533 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.325076D-01 + MO Center= 1.3D+00, -1.4D+00, -9.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.144093 18 H s 33 -0.943252 4 C s + 125 0.903730 17 H s 123 0.884387 16 H s + 24 -0.795455 3 C s 42 0.691264 5 C s + 15 -0.607388 2 C s 119 -0.533196 14 H s + 121 0.524162 15 H s 34 -0.483985 4 C px + + Vector 54 Occ=0.000000D+00 E= 2.527486D-01 + MO Center= 4.0D-01, 3.2D+00, -4.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.333405 5 C s 133 -1.349167 21 H s + 131 -0.964743 20 H s 129 -0.910640 19 H s + 119 0.576761 14 H s 105 -0.568918 12 C s + 123 -0.499825 16 H s 44 0.363913 5 C py + 16 0.358942 2 C px 114 0.320224 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.832309D-01 + MO Center= 1.1D+00, -8.2D-01, 9.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.355962 17 H s 123 1.288275 16 H s + 24 1.251486 3 C s 131 -0.975774 20 H s + 15 -0.807456 2 C s 121 -0.794118 15 H s + 26 -0.635556 3 C py 45 0.624937 5 C pz + 16 -0.604864 2 C px 17 -0.492287 2 C py + + Vector 56 Occ=0.000000D+00 E= 2.926237D-01 + MO Center= 6.6D-01, 1.2D+00, -3.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.276798 20 H s 45 -0.981545 5 C pz + 129 -0.875931 19 H s 121 -0.855403 15 H s + 33 -0.849442 4 C s 127 0.844530 18 H s + 123 0.749635 16 H s 6 0.708836 1 C s + 24 0.643575 3 C s 133 -0.589835 21 H s + + Vector 57 Occ=0.000000D+00 E= 3.129718D-01 + MO Center= 2.2D+00, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.939362 18 H s 123 -1.522178 16 H s + 6 1.415977 1 C s 34 -1.368902 4 C px + 16 1.210509 2 C px 33 -0.933291 4 C s + 60 0.753230 7 C s 129 0.618649 19 H s + 121 -0.608144 15 H s 35 0.554394 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.188893D-01 + MO Center= 3.5D-01, 5.4D-01, -9.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.273963 17 H s 121 -1.063940 15 H s + 26 1.048722 3 C py 133 1.026727 21 H s + 43 -0.983413 5 C px 129 -0.955096 19 H s + 15 0.830142 2 C s 131 -0.805659 20 H s + 7 -0.756483 1 C px 62 0.709226 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.296090D-01 + MO Center= 3.7D-01, 5.7D-01, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.302647 15 H s 129 -1.229994 19 H s + 125 -1.174040 17 H s 133 1.133823 21 H s + 26 -1.123177 3 C py 43 -1.122170 5 C px + 7 0.990455 1 C px 123 -0.811817 16 H s + 51 -0.779365 6 C s 16 0.758233 2 C px + + Vector 60 Occ=0.000000D+00 E= 3.472733D-01 + MO Center= 2.7D-01, 1.4D-01, -4.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.681533 12 C s 44 1.029214 5 C py + 121 1.029759 15 H s 15 -0.936123 2 C s + 114 -0.803980 13 O s 125 -0.636605 17 H s + 8 0.623247 1 C py 60 0.612119 7 C s + 131 -0.598434 20 H s 9 -0.554462 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.716761D-01 + MO Center= 3.6D-01, -1.0D+00, -5.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.662469 1 C py 62 0.654674 7 C py + 54 -0.649160 6 C pz 121 0.645885 15 H s + 15 -0.582889 2 C s 24 0.581262 3 C s + 35 0.556110 4 C py 114 -0.537586 13 O s + 96 -0.525162 11 C s 18 -0.474091 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.041345D-01 + MO Center= 4.7D-01, 2.3D+00, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.251774 12 C s 42 -1.944671 5 C s + 44 1.680950 5 C py 107 1.497639 12 C py + 45 -0.916479 5 C pz 96 0.722651 11 C s + 33 -0.591498 4 C s 108 -0.533589 12 C pz + 17 -0.456921 2 C py 6 0.396447 1 C s + + Vector 63 Occ=0.000000D+00 E= 4.196993D-01 + MO Center= 5.5D-01, -1.1D+00, -5.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.194989 7 C s 33 -1.570792 4 C s + 24 1.539481 3 C s 26 1.293898 3 C py + 15 -1.115631 2 C s 34 1.025992 4 C px + 16 0.969755 2 C px 17 -0.931037 2 C py + 51 -0.903830 6 C s 69 -0.872836 8 O s + + Vector 64 Occ=0.000000D+00 E= 4.245175D-01 + MO Center= -9.2D-01, -3.7D-01, -7.2D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.309323 11 C s 6 1.591536 1 C s + 33 -1.274008 4 C s 25 0.959023 3 C px + 52 0.932919 6 C px 42 0.827760 5 C s + 89 0.743443 10 O py 107 -0.739997 12 C py + 51 -0.713456 6 C s 87 -0.703814 10 O s + + Vector 65 Occ=0.000000D+00 E= 4.590772D-01 + MO Center= -4.7D-01, -9.2D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.841082 11 C s 33 1.630345 4 C s + 6 -1.458189 1 C s 69 -1.379046 8 O s + 25 -1.277431 3 C px 97 -1.068493 11 C px + 17 0.932319 2 C py 34 -0.909770 4 C px + 78 -0.850135 9 O s 53 -0.779404 6 C py + + Vector 66 Occ=0.000000D+00 E= 4.819538D-01 + MO Center= 2.2D-01, 7.9D-01, 2.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.820109 9 O s 108 -1.713305 12 C pz + 60 -1.397735 7 C s 33 1.295702 4 C s + 96 1.294882 11 C s 105 -1.182950 12 C s + 107 1.141816 12 C py 42 -1.064837 5 C s + 81 -0.752548 9 O pz 25 -0.698895 3 C px + + Vector 67 Occ=0.000000D+00 E= 4.965749D-01 + MO Center= 1.0D+00, -9.7D-01, 7.8D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.701180 3 C s 35 1.701925 4 C py + 15 -1.607162 2 C s 7 -1.574776 1 C px + 17 1.426680 2 C py 60 -1.306484 7 C s + 108 1.102298 12 C pz 114 1.034101 13 O s + 26 0.958191 3 C py 53 0.900009 6 C py + + Vector 68 Occ=0.000000D+00 E= 5.003656D-01 + MO Center= 1.7D-01, -1.1D+00, 1.8D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.202840 2 C s 53 2.086816 6 C py + 8 1.911539 1 C py 6 1.855045 1 C s + 97 -1.639607 11 C px 60 -1.528901 7 C s + 16 -1.265168 2 C px 35 -1.180179 4 C py + 51 -1.160414 6 C s 69 -1.131039 8 O s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 10 0 5070 5070 + data(b): 2.66e+08 5.24e+06 0.00e+00 2.66e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03671769 y = -0.03950880 z = 0.04662392 + + moments of inertia (a.u.) + ------------------ + 2423.535036613281 0.160626886599 14.847181024509 + 0.160626886599 1611.645621703315 -20.775909581005 + 14.847181024509 -20.775909581005 3649.888401954251 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.47 0.97 + 5 C 6 6.52 2.00 0.65 2.12 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.58 2.00 0.71 1.96 0.40 0.51 + 8 O 8 8.55 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.53 2.00 0.91 2.86 1.05 1.71 + 10 O 8 8.74 2.00 0.89 2.92 1.05 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.13 0.42 + 12 C 6 5.25 2.00 0.76 1.88 0.23 0.38 + 13 O 8 8.77 2.00 0.87 2.90 1.09 1.90 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.773844 0.000000 0.528492 + 1 0 1 0 0.285585 0.000000 -0.855105 + 1 0 0 1 -0.810576 0.000000 2.979792 + + 2 2 0 0 -52.904320 0.000000 762.978911 + 2 1 1 0 -7.083991 0.000000 -11.669932 + 2 1 0 1 -0.316541 0.000000 -10.970451 + 2 0 2 0 -44.541391 0.000000 1251.011701 + 2 0 1 1 -3.041978 0.000000 -1.625234 + 2 0 0 2 -62.303648 0.000000 101.236381 + + + Parallel integral file used 508 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631837 -4.360408 0.411339 -0.001223 0.003602 -0.000497 + 2 C 3.626990 -1.564475 -0.721461 -0.001900 -0.000320 -0.000536 + 3 C 1.707110 -5.523623 0.385167 0.000580 0.000337 -0.000426 + 4 C 3.842394 -4.117662 -0.188098 -0.000445 0.000401 0.000581 + 5 C 0.980856 6.581144 -0.464302 -0.000050 0.001213 -0.003988 + 6 C -0.885684 -1.793201 -0.123514 0.003001 -0.003907 0.000840 + 7 C 1.285044 -0.410453 -0.666949 -0.000671 -0.006845 0.005691 + 8 O -5.319309 -2.043491 0.503879 0.001708 0.001897 0.000168 + 9 O 1.298966 3.394058 2.769266 -0.001094 0.002650 -0.020965 + 10 O -3.794820 1.694027 -0.673668 -0.001351 0.007543 -0.003173 + 11 C -3.487450 -0.780345 -0.060070 -0.000326 -0.006607 0.000075 + 12 C 1.171079 3.969272 0.591207 0.004233 -0.003790 0.022747 + 13 O 1.204585 2.170968 -1.291918 -0.003175 0.006175 -0.006180 + 14 H -5.536022 2.165488 -0.572735 -0.001247 -0.001474 0.000533 + 15 H -2.289976 -5.437672 0.849611 0.000333 -0.002241 0.000625 + 16 H 5.263546 -0.460681 -1.174372 0.001396 -0.000638 -0.000218 + 17 H 1.859664 -7.500812 0.806709 0.000074 -0.000943 0.000242 + 18 H 5.666705 -5.003100 -0.219053 0.000419 -0.000708 0.000187 + 19 H -0.726771 6.746252 -1.575518 -0.001943 0.000961 0.001949 + 20 H 0.921381 7.928931 1.069333 -0.000373 0.001877 0.000482 + 21 H 2.603578 6.980494 -1.644577 0.002054 0.000819 0.001863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.77 | + ---------------------------------------- + | WALL | 0.07 | 12.77 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -644.67362546 -1.2D-02 0.02098 0.00283 0.09465 0.21978 79.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38240 0.00013 + 2 Stretch 1 6 1.39416 -0.00044 + 3 Stretch 1 15 1.07176 0.00105 + 4 Stretch 2 4 1.38495 0.00010 + 5 Stretch 2 7 1.38190 0.00081 + 6 Stretch 2 16 1.07174 0.00083 + 7 Stretch 3 4 1.38648 -0.00108 + 8 Stretch 3 17 1.07284 0.00098 + 9 Stretch 4 18 1.07321 0.00068 + 10 Stretch 5 12 1.49413 0.00441 + 11 Stretch 5 19 1.08165 0.00064 + 12 Stretch 5 20 1.08088 0.00161 + 13 Stretch 5 21 1.08265 0.00071 + 14 Stretch 6 7 1.39198 0.00042 + 15 Stretch 6 11 1.47782 0.00157 + 16 Stretch 7 13 1.40614 0.01060 + 17 Stretch 8 11 1.21472 -0.00237 + 18 Stretch 9 12 1.19402 -0.02098 + 19 Stretch 10 11 1.35881 0.00679 + 20 Stretch 10 14 0.95608 0.00085 + 21 Stretch 12 13 1.37801 0.00405 + 22 Bend 1 3 4 119.53319 0.00014 + 23 Bend 1 3 17 119.96956 -0.00007 + 24 Bend 1 6 7 118.33658 0.00029 + 25 Bend 1 6 11 116.01196 -0.00083 + 26 Bend 2 4 3 120.06645 0.00017 + 27 Bend 2 4 18 119.79119 0.00018 + 28 Bend 2 7 6 120.80280 -0.00130 + 29 Bend 2 7 13 116.84357 -0.00033 + 30 Bend 3 1 6 121.20616 0.00035 + 31 Bend 3 1 15 119.89026 -0.00129 + 32 Bend 3 4 18 120.14236 -0.00035 + 33 Bend 4 2 7 120.04417 0.00035 + 34 Bend 4 2 16 120.71353 -0.00087 + 35 Bend 4 3 17 120.49725 -0.00007 + 36 Bend 5 12 9 126.90552 -0.00009 + 37 Bend 5 12 13 111.67535 0.00351 + 38 Bend 6 1 15 118.90357 0.00095 + 39 Bend 6 7 13 122.29469 0.00165 + 40 Bend 6 11 8 123.33106 -0.00094 + 41 Bend 6 11 10 117.10221 0.00246 + 42 Bend 7 2 16 119.24207 0.00052 + 43 Bend 7 6 11 125.65143 0.00054 + 44 Bend 7 13 12 120.07838 -0.00531 + 45 Bend 8 11 10 119.56670 -0.00152 + 46 Bend 9 12 13 121.41777 -0.00342 + 47 Bend 11 10 14 110.69955 -0.00174 + 48 Bend 12 5 19 109.52595 0.00020 + 49 Bend 12 5 20 109.37002 0.00042 + 50 Bend 12 5 21 110.04683 -0.00016 + 51 Bend 19 5 20 109.30268 -0.00088 + 52 Bend 19 5 21 109.46487 0.00108 + 53 Bend 20 5 21 109.11399 -0.00067 + 54 Torsion 1 3 4 2 0.21431 0.00010 + 55 Torsion 1 3 4 18 -179.82009 0.00004 + 56 Torsion 1 6 7 2 1.20070 0.00046 + 57 Torsion 1 6 7 13 178.31994 0.00072 + 58 Torsion 1 6 11 8 2.49904 0.00064 + 59 Torsion 1 6 11 10 -177.44377 0.00089 + 60 Torsion 2 4 3 17 -179.78575 0.00002 + 61 Torsion 2 7 6 11 -178.74102 0.00077 + 62 Torsion 2 7 13 12 -97.85335 0.00184 + 63 Torsion 3 1 6 7 -0.55798 -0.00025 + 64 Torsion 3 1 6 11 179.38932 -0.00053 + 65 Torsion 3 4 2 7 0.42236 0.00013 + 66 Torsion 3 4 2 16 -179.75145 -0.00019 + 67 Torsion 4 2 7 6 -1.14591 -0.00041 + 68 Torsion 4 2 7 13 -178.41679 -0.00071 + 69 Torsion 4 3 1 6 -0.14013 -0.00004 + 70 Torsion 4 3 1 15 179.88427 -0.00020 + 71 Torsion 5 12 13 7 -177.71418 -0.00017 + 72 Torsion 6 1 3 17 179.85992 0.00004 + 73 Torsion 6 7 2 16 179.02534 -0.00009 + 74 Torsion 6 7 13 12 84.91979 0.00162 + 75 Torsion 6 11 10 14 -179.86866 -0.00013 + 76 Torsion 7 2 4 18 -179.54336 0.00020 + 77 Torsion 7 6 1 15 179.41785 -0.00010 + 78 Torsion 7 6 11 8 -177.55804 0.00033 + 79 Torsion 7 6 11 10 2.49915 0.00059 + 80 Torsion 7 13 12 9 2.68172 -0.00017 + 81 Torsion 8 11 10 14 0.18628 0.00011 + 82 Torsion 9 12 5 19 -121.34270 0.00065 + 83 Torsion 9 12 5 20 -1.57740 -0.00005 + 84 Torsion 9 12 5 21 118.27498 -0.00071 + 85 Torsion 11 6 1 15 -0.63484 -0.00038 + 86 Torsion 11 6 7 13 -1.62179 0.00103 + 87 Torsion 13 7 2 16 1.75446 -0.00039 + 88 Torsion 13 12 5 19 59.07982 0.00066 + 89 Torsion 13 12 5 20 178.84512 -0.00004 + 90 Torsion 13 12 5 21 -61.30251 -0.00070 + 91 Torsion 15 1 3 17 -0.11568 -0.00011 + 92 Torsion 16 2 4 18 0.28283 -0.00013 + 93 Torsion 17 3 4 18 0.17985 -0.00005 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 79.4s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 79.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.985D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6640937320 3.03D-01 3.38D-02 82.1 + 2 -644.6748220690 2.28D-02 3.18D-03 83.4 + 3 -644.6749093612 2.67D-04 6.24D-05 85.7 + 4 -644.6749093757 9.64D-06 1.69D-06 87.6 + + + Final RHF results + ------------------ + + Total SCF energy = -644.674909375679 + One-electron energy = -2438.047222393027 + Two-electron energy = 1008.754068732535 + Nuclear repulsion energy = 784.618244284813 + + Time for solution = 14.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6221 + 2 -20.6194 + 3 -20.5708 + 4 -20.5701 + 5 -11.4230 + 6 -11.4163 + 7 -11.3404 + 8 -11.2768 + 9 -11.2690 + 10 -11.2660 + 11 -11.2574 + 12 -11.2546 + 13 -11.2459 + 14 -1.4956 + 15 -1.4846 + 16 -1.3889 + 17 -1.3812 + 18 -1.1929 + 19 -1.0742 + 20 -1.0651 + 21 -1.0231 + 22 -0.9251 + 23 -0.8787 + 24 -0.8363 + 25 -0.8044 + 26 -0.7357 + 27 -0.7165 + 28 -0.6992 + 29 -0.6926 + 30 -0.6746 + 31 -0.6679 + 32 -0.6457 + 33 -0.6369 + 34 -0.6271 + 35 -0.5910 + 36 -0.5850 + 37 -0.5765 + 38 -0.5621 + 39 -0.5382 + 40 -0.5237 + 41 -0.5198 + 42 -0.4844 + 43 -0.4695 + 44 -0.4637 + 45 -0.4559 + 46 -0.3662 + 47 -0.3553 + 48 0.0745 + 49 0.1278 + 50 0.1657 + 51 0.2132 + 52 0.2199 + 53 0.2332 + 54 0.2547 + 55 0.2844 + 56 0.2949 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495645D+00 + MO Center= -1.6D+00, 4.0D-01, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.333330 10 O s 83 0.296929 10 O s + 92 0.215586 11 C s 65 0.212074 8 O s + 69 0.207713 8 O s 114 0.207791 13 O s + 110 0.161918 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.484646D+00 + MO Center= -2.1D-02, 1.1D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352396 13 O s 110 0.293673 13 O s + 78 0.219620 9 O s 74 0.212019 9 O s + 101 0.205772 12 C s 87 -0.177141 10 O s + 83 -0.153091 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.388898D+00 + MO Center= 5.0D-01, 1.5D+00, 5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372306 9 O s 114 -0.359728 13 O s + 74 0.352143 9 O s 110 -0.263733 13 O s + 104 0.209217 12 C pz 73 -0.161142 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381168D+00 + MO Center= -2.2D+00, -1.5D-01, 3.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.388515 8 O s 87 -0.378016 10 O s + 65 0.337882 8 O s 83 -0.299968 10 O s + 94 -0.178197 11 C py 64 -0.156830 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192896D+00 + MO Center= 6.5D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202079 6 C s 2 0.182705 1 C s + 56 0.176802 7 C s 11 0.171267 2 C s + 29 0.169988 4 C s 20 0.168737 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.074187D+00 + MO Center= 5.8D-01, -1.0D+00, -9.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236551 4 C s 47 -0.236534 6 C s + 33 0.159457 4 C s 51 -0.158028 6 C s + 20 0.155893 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.065092D+00 + MO Center= 5.8D-01, 7.7D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202064 1 C s 11 -0.188933 2 C s + 38 0.182020 5 C s 42 0.174667 5 C s + 56 -0.162618 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.023120D+00 + MO Center= 6.3D-01, 1.0D+00, -1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268791 5 C s 42 0.267372 5 C s + 20 -0.173101 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.250517D-01 + MO Center= -2.6D-01, -6.5D-01, -1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.220400 11 C s 29 0.189853 4 C s + 33 0.159742 4 C s 85 -0.158703 10 O py + 84 0.155784 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.787148D-01 + MO Center= 5.8D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243557 13 O py 20 -0.169667 3 C s + 116 0.153481 13 O py 11 0.151497 2 C s + 49 -0.151788 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.362778D-01 + MO Center= -1.2D-01, -5.8D-01, -1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.210170 7 C px 85 -0.209399 10 O py + 92 0.159036 11 C s 48 -0.154912 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.043515D-01 + MO Center= 1.6D-01, -1.1D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.189714 13 O py 58 0.182445 7 C py + 85 0.171540 10 O py 101 -0.158003 12 C s + 94 -0.156862 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.356851D-01 + MO Center= -7.0D-02, -7.9D-01, 4.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.207348 11 C py 85 0.191379 10 O py + 13 0.171141 2 C py 22 -0.162220 3 C py + 48 -0.152712 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.165317D-01 + MO Center= -7.3D-01, -3.9D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267334 8 O s 84 0.221461 10 O px + 111 -0.179666 13 O px 66 -0.161812 8 O px + 67 -0.159037 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.991734D-01 + MO Center= 3.9D-01, 1.6D+00, 4.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.224404 9 O py 78 -0.225224 9 O s + 77 -0.218626 9 O pz 103 0.202446 12 C py + 101 0.179576 12 C s 41 0.176745 5 C pz + 105 0.165482 12 C s 104 0.153375 12 C pz + + Vector 29 Occ=2.000000D+00 E=-6.926499D-01 + MO Center= 3.1D-01, 9.6D-01, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.297219 13 O pz 103 -0.219976 12 C py + 117 0.191158 13 O pz 42 0.166458 5 C s + 76 -0.153904 9 O py 77 -0.154178 9 O pz + 78 -0.150350 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.745624D-01 + MO Center= -1.9D-01, -4.0D-01, 3.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.210256 10 O px 57 0.177682 7 C px + 69 0.169483 8 O s 67 -0.166162 8 O py + 111 0.160432 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.678920D-01 + MO Center= 4.0D-01, -5.3D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.195226 8 O px 30 -0.174506 4 C px + 31 0.167187 4 C py 22 0.162417 3 C py + 111 -0.159177 13 O px 51 -0.155935 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.457187D-01 + MO Center= -1.6D+00, 2.0D-01, -3.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.388113 10 O pz 90 0.270257 10 O pz + 95 0.269701 11 C pz 68 0.223398 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.369001D-01 + MO Center= 2.5D-01, 1.4D-01, -4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.212801 2 C px 3 0.208992 1 C px + 39 0.186562 5 C px 102 0.152096 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.271455D-01 + MO Center= 6.4D-01, -5.3D-01, -6.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247463 1 C py 13 0.205367 2 C py + 49 -0.188744 6 C py 12 0.176776 2 C px + 122 0.177062 16 H s 39 -0.159139 5 C px + 120 -0.151760 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909918D-01 + MO Center= -1.0D+00, -4.6D-03, -8.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.295412 10 O px 66 0.268889 8 O px + 93 -0.191709 11 C px 88 0.187593 10 O px + 70 0.172524 8 O px 85 0.171775 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.849995D-01 + MO Center= 5.6D-01, 1.7D+00, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.304453 9 O pz 41 0.262180 5 C pz + 113 0.256732 13 O pz 104 -0.223381 12 C pz + 117 0.192378 13 O pz 81 0.184877 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.764787D-01 + MO Center= 3.3D-01, 1.9D+00, -7.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.261783 5 C py 41 0.245756 5 C pz + 130 0.236682 20 H s 22 -0.176668 3 C py + 131 0.172389 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620960D-01 + MO Center= 7.6D-01, 8.3D-01, -3.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.292955 13 O px 39 0.270491 5 C px + 115 -0.209451 13 O px 21 0.204803 3 C px + 30 -0.191040 4 C px 3 -0.172736 1 C px + 43 0.165955 5 C px 132 0.151739 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.382387D-01 + MO Center= 6.5D-01, -1.1D+00, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.218355 4 C py 22 -0.196292 3 C py + 4 0.187127 1 C py 13 -0.178867 2 C py + 124 0.158870 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.237226D-01 + MO Center= 5.7D-01, -2.4D-01, 1.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.233072 9 O px 30 -0.202688 4 C px + 57 -0.200216 7 C px 3 -0.189741 1 C px + 21 0.183986 3 C px 79 0.165181 9 O px + 12 0.158095 2 C px 102 0.151434 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.197904D-01 + MO Center= 3.6D-01, -7.8D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.220219 13 O pz 86 0.190271 10 O pz + 5 -0.178661 1 C pz 117 0.175920 13 O pz + 32 -0.168375 4 C pz 90 0.155632 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.843599D-01 + MO Center= -1.7D+00, -3.4D-01, 4.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.406614 8 O pz 86 -0.346546 10 O pz + 72 0.312658 8 O pz 90 -0.301293 10 O pz + 95 0.159242 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.695325D-01 + MO Center= -3.7D-01, 7.0D-01, 3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.349424 13 O px 75 0.336274 9 O px + 115 -0.298310 13 O px 67 -0.282737 8 O py + 79 0.262361 9 O px 71 -0.203718 8 O py + 51 -0.169665 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.637035D-01 + MO Center= -1.3D+00, -1.3D-01, 2.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.363050 8 O py 66 -0.284870 8 O px + 71 0.262424 8 O py 52 -0.255145 6 C px + 75 0.210241 9 O px 70 -0.194519 8 O px + 111 -0.188313 13 O px 89 0.186474 10 O py + 48 -0.185082 6 C px 85 0.185379 10 O py + + Vector 45 Occ=2.000000D+00 E=-4.558593D-01 + MO Center= 4.1D-01, 1.7D+00, 9.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.535782 9 O py 80 0.385899 9 O py + 117 0.195409 13 O pz 113 0.190814 13 O pz + 114 0.187133 13 O s 40 0.158096 5 C py + 42 -0.155728 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.662114D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321086 6 C pz 54 0.288255 6 C pz + 32 -0.283901 4 C pz 36 -0.234549 4 C pz + 14 -0.213503 2 C pz 5 0.183689 1 C pz + 18 -0.175257 2 C pz 68 -0.170018 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.552786D-01 + MO Center= 7.9D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296620 3 C pz 59 -0.296447 7 C pz + 27 0.252739 3 C pz 14 -0.240230 2 C pz + 5 0.229263 1 C pz 63 -0.216375 7 C pz + 18 -0.206184 2 C pz 9 0.192698 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.450933D-02 + MO Center= -1.1D-01, -1.2D+00, -3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427770 4 C pz 54 0.377849 6 C pz + 9 -0.313905 1 C pz 63 -0.278367 7 C pz + 99 0.265920 11 C pz 32 0.264522 4 C pz + 72 -0.263459 8 O pz 95 0.263426 11 C pz + 50 0.217817 6 C pz 68 -0.212850 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278428D-01 + MO Center= 7.8D-01, -1.5D+00, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.499263 1 C pz 18 0.486643 2 C pz + 27 -0.481400 3 C pz 63 -0.463598 7 C pz + 59 -0.306954 7 C pz 5 0.271016 1 C pz + 14 0.263274 2 C pz 23 -0.256480 3 C pz + 105 0.163735 12 C s 62 -0.157301 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.656508D-01 + MO Center= 5.8D-01, 2.1D+00, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.589392 12 C px 129 0.517349 19 H s + 102 0.493451 12 C px 133 -0.487685 21 H s + 79 -0.456256 9 O px 75 -0.344026 9 O px + 43 0.305305 5 C px 61 -0.293244 7 C px + 15 0.254257 2 C s 51 -0.249563 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.132261D-01 + MO Center= -2.1D+00, 1.0D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.363070 14 H s 87 -0.847816 10 O s + 42 -0.662223 5 C s 129 0.532211 19 H s + 96 0.502005 11 C s 52 0.464367 6 C px + 60 -0.455303 7 C s 88 0.446842 10 O px + 133 0.382409 21 H s 123 0.367067 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198691D-01 + MO Center= -4.9D-01, -1.1D+00, -3.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.592381 11 C pz 36 -0.532560 4 C pz + 95 0.425556 11 C pz 27 0.402812 3 C pz + 18 0.365286 2 C pz 72 -0.364057 8 O pz + 54 -0.332952 6 C pz 68 -0.248452 8 O pz + 32 -0.226271 4 C pz 90 -0.213196 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.331925D-01 + MO Center= 1.5D+00, -1.7D+00, -9.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.185945 18 H s 33 -0.993111 4 C s + 125 0.943872 17 H s 123 0.926954 16 H s + 24 -0.812157 3 C s 15 -0.623375 2 C s + 42 0.585864 5 C s 121 0.532982 15 H s + 34 -0.495604 4 C px 119 -0.477193 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.546956D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.352071 5 C s 133 -1.383041 21 H s + 131 -0.950803 20 H s 129 -0.910973 19 H s + 119 0.577785 14 H s 105 -0.553036 12 C s + 123 -0.516367 16 H s 16 0.388394 2 C px + 44 0.345039 5 C py 114 0.328081 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.843646D-01 + MO Center= 1.1D+00, -1.1D+00, 6.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.386796 17 H s 123 1.367698 16 H s + 24 1.306443 3 C s 131 -0.910922 20 H s + 15 -0.870280 2 C s 121 -0.850966 15 H s + 26 -0.649253 3 C py 16 -0.630146 2 C px + 17 -0.544699 2 C py 7 -0.526490 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.949117D-01 + MO Center= 5.9D-01, 1.6D+00, -3.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.407328 20 H s 45 -1.015520 5 C pz + 127 0.862846 18 H s 129 -0.863025 19 H s + 33 -0.820358 4 C s 121 -0.796074 15 H s + 6 0.714223 1 C s 133 -0.629310 21 H s + 123 0.594714 16 H s 24 0.543974 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133526D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.992367 18 H s 123 -1.581837 16 H s + 34 -1.442584 4 C px 6 1.399670 1 C s + 16 1.319692 2 C px 33 -0.877573 4 C s + 60 0.843360 7 C s 26 -0.687293 3 C py + 129 0.680179 19 H s 51 -0.617948 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.200128D-01 + MO Center= 2.1D-01, 2.9D-01, -8.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.260858 17 H s 121 1.205529 15 H s + 26 -1.026415 3 C py 133 -1.001398 21 H s + 43 0.954264 5 C px 15 -0.907957 2 C s + 129 0.891542 19 H s 7 0.815602 1 C px + 131 0.809386 20 H s 62 -0.681740 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.305669D-01 + MO Center= 2.2D-01, 4.8D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.394239 15 H s 129 -1.262555 19 H s + 125 -1.173334 17 H s 43 -1.129061 5 C px + 26 -1.121872 3 C py 133 1.121582 21 H s + 7 1.034512 1 C px 51 -0.755881 6 C s + 8 0.734052 1 C py 52 -0.731766 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.495332D-01 + MO Center= 3.2D-01, 3.2D-01, -9.8D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703991 12 C s 44 1.028017 5 C py + 15 -0.908859 2 C s 114 -0.863999 13 O s + 121 0.858392 15 H s 131 -0.573179 20 H s + 60 0.562807 7 C s 8 0.551055 1 C py + 9 -0.521903 1 C pz 35 0.521025 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.720742D-01 + MO Center= 3.6D-01, -9.7D-01, -4.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.681785 7 C py 8 0.647170 1 C py + 121 0.645400 15 H s 54 -0.637395 6 C pz + 114 -0.595052 13 O s 24 0.582265 3 C s + 15 -0.572971 2 C s 35 0.560896 4 C py + 96 -0.541417 11 C s 18 -0.469823 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.058615D-01 + MO Center= 4.8D-01, 2.4D+00, -2.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.203444 12 C s 42 2.034689 5 C s + 44 -1.656596 5 C py 107 -1.529951 12 C py + 45 1.030985 5 C pz 108 0.704900 12 C pz + 33 0.632397 4 C s 96 -0.568732 11 C s + 17 0.510920 2 C py 51 0.402445 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.212411D-01 + MO Center= 5.2D-01, -1.2D+00, -4.8D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.979378 7 C s 33 -1.752249 4 C s + 24 1.678383 3 C s 26 1.317554 3 C py + 34 1.156231 4 C px 15 -1.036222 2 C s + 51 -1.015310 6 C s 17 -0.964023 2 C py + 69 -0.951800 8 O s 16 0.873865 2 C px + + Vector 64 Occ=0.000000D+00 E= 4.277289D-01 + MO Center= -8.4D-01, -3.0D-01, 5.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.272071 11 C s 6 1.560573 1 C s + 60 -1.092680 7 C s 52 1.041315 6 C px + 33 -1.004874 4 C s 25 0.926921 3 C px + 89 0.761726 10 O py 87 -0.749269 10 O s + 42 0.710923 5 C s 78 -0.702906 9 O s + + Vector 65 Occ=0.000000D+00 E= 4.573975D-01 + MO Center= -4.3D-01, -9.5D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.750245 11 C s 33 1.628324 4 C s + 6 -1.519099 1 C s 69 -1.332147 8 O s + 25 -1.289642 3 C px 97 -1.042532 11 C px + 34 -0.960169 4 C px 17 0.895486 2 C py + 53 -0.865382 6 C py 78 -0.838205 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.810934D-01 + MO Center= 1.2D-01, 7.3D-01, 3.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.720345 12 C pz 78 -1.707178 9 O s + 60 1.655971 7 C s 96 -1.380073 11 C s + 33 -1.209807 4 C s 105 1.050974 12 C s + 42 1.018051 5 C s 107 -0.952296 12 C py + 69 0.762257 8 O s 16 0.739471 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.971133D-01 + MO Center= 9.8D-01, -9.4D-01, 8.5D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.672466 3 C s 35 1.703675 4 C py + 15 -1.596696 2 C s 7 -1.586385 1 C px + 17 1.464517 2 C py 60 -1.329297 7 C s + 108 1.149505 12 C pz 114 1.069616 13 O s + 26 0.946755 3 C py 8 0.899656 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.003024D-01 + MO Center= 1.7D-01, -1.1D+00, 3.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.210721 2 C s 53 2.082463 6 C py + 8 1.874617 1 C py 6 1.844677 1 C s + 97 -1.633332 11 C px 60 -1.412509 7 C s + 16 -1.221351 2 C px 35 -1.209144 4 C py + 51 -1.115617 6 C s 52 -1.091228 6 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 14 0 7112 7112 + data(b): 2.67e+08 7.34e+06 0.00e+00 3.73e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03569787 y = -0.02646183 z = 0.08249041 + + moments of inertia (a.u.) + ------------------ + 2440.999263904212 22.576249799671 28.036491938275 + 22.576249799671 1586.196498877679 -49.580280120446 + 28.036491938275 -49.580280120446 3641.164080573542 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.20 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.84 1.05 1.74 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.42 + 12 C 6 5.23 2.00 0.76 1.87 0.23 0.38 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.792742 0.000000 0.614132 + 1 0 1 0 0.249927 0.000000 0.252781 + 1 0 0 1 -0.926580 0.000000 5.994114 + + 2 2 0 0 -53.114292 0.000000 749.140015 + 2 1 1 0 -7.337394 0.000000 -23.780241 + 2 1 0 1 -0.319190 0.000000 -18.101482 + 2 0 2 0 -44.880351 0.000000 1258.757714 + 2 0 1 1 -3.601979 0.000000 12.604616 + 2 0 0 2 -62.459377 0.000000 101.644704 + + + Parallel integral file used 509 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-03 hess= 1.8D-03 energy= -644.674909 mode=downhill + new step= 0.87 predicted energy= -644.674941 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33419285 -2.31675518 0.18585607 + 2 C 6.0000 1.93271293 -0.83158260 -0.35162347 + 3 C 6.0000 0.89990429 -2.93707429 0.16354088 + 4 C 6.0000 2.03703301 -2.19010279 -0.10772376 + 5 C 6.0000 0.49323208 3.46054529 -0.28519709 + 6 C 6.0000 -0.45924967 -0.95009505 -0.05761800 + 7 C 6.0000 0.69609765 -0.22137541 -0.31806544 + 8 O 8.0000 -2.81083271 -1.06256309 0.25866322 + 9 O 8.0000 0.61883871 1.86204729 1.52661201 + 10 O 8.0000 -1.95063211 0.92017363 -0.28118998 + 11 C 6.0000 -1.82720373 -0.39919507 -0.00977252 + 12 C 6.0000 0.58868028 2.11492579 0.34410594 + 13 O 8.0000 0.65087707 1.13922150 -0.61895855 + 14 H 1.0000 -2.85597859 1.21367249 -0.22987700 + 15 H 1.0000 -1.21983575 -2.87802962 0.39439219 + 16 H 1.0000 2.79655672 -0.23973694 -0.56936513 + 17 H 1.0000 0.97333908 -3.98748788 0.35621894 + 18 H 1.0000 2.99934228 -2.66028432 -0.13015275 + 19 H 1.0000 -0.38414482 3.50062614 -0.91361498 + 20 H 1.0000 0.42575456 4.20956710 0.48673346 + 21 H 1.0000 1.36530967 3.64773191 -0.89587980 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 784.4248304395 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6206516197 0.0998485894 5.5945038691 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 96.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 96.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.983D+06 #integrals = 2.222D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6747391729 4.09D-02 3.72D-03 97.2 + 2 -644.6749370488 1.06D-03 1.77D-04 98.9 + 3 -644.6749372626 5.26D-06 1.18D-06 101.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.674937262610 + One-electron energy = -2437.665391260476 + Two-electron energy = 1008.565623558342 + Nuclear repulsion energy = 784.424830439524 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6220 + 2 -20.6194 + 3 -20.5710 + 4 -20.5702 + 5 -11.4229 + 6 -11.4161 + 7 -11.3404 + 8 -11.2770 + 9 -11.2689 + 10 -11.2660 + 11 -11.2574 + 12 -11.2546 + 13 -11.2461 + 14 -1.4955 + 15 -1.4851 + 16 -1.3896 + 17 -1.3810 + 18 -1.1927 + 19 -1.0739 + 20 -1.0646 + 21 -1.0230 + 22 -0.9245 + 23 -0.8781 + 24 -0.8358 + 25 -0.8039 + 26 -0.7355 + 27 -0.7162 + 28 -0.6993 + 29 -0.6928 + 30 -0.6746 + 31 -0.6678 + 32 -0.6455 + 33 -0.6369 + 34 -0.6271 + 35 -0.5911 + 36 -0.5850 + 37 -0.5764 + 38 -0.5622 + 39 -0.5381 + 40 -0.5240 + 41 -0.5198 + 42 -0.4843 + 43 -0.4699 + 44 -0.4638 + 45 -0.4559 + 46 -0.3661 + 47 -0.3553 + 48 0.0745 + 49 0.1278 + 50 0.1661 + 51 0.2134 + 52 0.2199 + 53 0.2331 + 54 0.2545 + 55 0.2842 + 56 0.2946 + 57 0.3133 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495468D+00 + MO Center= -1.5D+00, 4.1D-01, -3.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328086 10 O s 83 0.292440 10 O s + 92 0.213236 11 C s 114 0.212889 13 O s + 65 0.210683 8 O s 69 0.206721 8 O s + 110 0.166271 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.485081D+00 + MO Center= -7.1D-02, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.342714 13 O s 110 0.286269 13 O s + 78 0.221739 9 O s 74 0.214529 9 O s + 101 0.205032 12 C s 87 -0.183661 10 O s + 83 -0.158876 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.389612D+00 + MO Center= 5.3D-01, 1.5D+00, 5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.368748 9 O s 114 -0.367547 13 O s + 74 0.349489 9 O s 110 -0.269807 13 O s + 104 0.209874 12 C pz 73 -0.159902 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381015D+00 + MO Center= -2.2D+00, -1.5D-01, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.388711 8 O s 87 -0.380521 10 O s + 65 0.338001 8 O s 83 -0.301990 10 O s + 94 -0.178736 11 C py 64 -0.156885 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192697D+00 + MO Center= 6.5D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202147 6 C s 2 0.182902 1 C s + 56 0.176517 7 C s 11 0.171174 2 C s + 29 0.170129 4 C s 20 0.168969 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073901D+00 + MO Center= 5.7D-01, -1.0D+00, -9.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.238621 6 C s 29 0.237314 4 C s + 33 0.160055 4 C s 51 -0.159652 6 C s + 20 0.154105 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064589D+00 + MO Center= 5.9D-01, 9.4D-02, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.201271 1 C s 11 -0.187553 2 C s + 38 0.183462 5 C s 42 0.176303 5 C s + 56 -0.164631 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022994D+00 + MO Center= 6.3D-01, 1.1D+00, -1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269391 5 C s 42 0.268143 5 C s + 20 -0.172479 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.245196D-01 + MO Center= -2.6D-01, -6.6D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.220533 11 C s 29 0.190139 4 C s + 33 0.160172 4 C s 85 -0.156803 10 O py + 84 0.155814 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.780517D-01 + MO Center= 5.8D-01, -3.3D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.242219 13 O py 20 -0.169697 3 C s + 11 0.151876 2 C s 49 -0.152541 6 C py + 116 0.152431 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.357670D-01 + MO Center= -1.3D-01, -5.7D-01, -1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209227 7 C px 85 -0.208019 10 O py + 92 0.159743 11 C s 48 -0.155410 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.038507D-01 + MO Center= 1.5D-01, -9.9D-02, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.190187 13 O py 58 0.181611 7 C py + 85 0.171405 10 O py 101 -0.159302 12 C s + 94 -0.156390 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.354657D-01 + MO Center= -7.2D-02, -7.8D-01, 4.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206594 11 C py 85 0.190959 10 O py + 13 0.170745 2 C py 22 -0.162149 3 C py + 48 -0.152429 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.161976D-01 + MO Center= -7.3D-01, -4.0D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267451 8 O s 84 0.219888 10 O px + 111 -0.178477 13 O px 66 -0.162590 8 O px + 67 -0.158925 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.993227D-01 + MO Center= 4.0D-01, 1.6D+00, 4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.232650 9 O py 78 -0.219417 9 O s + 77 -0.211819 9 O pz 103 0.208577 12 C py + 101 0.177071 12 C s 41 0.176092 5 C pz + 105 0.165288 12 C s 104 0.153184 12 C pz + + Vector 29 Occ=2.000000D+00 E=-6.927689D-01 + MO Center= 2.9D-01, 9.1D-01, -3.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.292645 13 O pz 103 -0.214025 12 C py + 117 0.188422 13 O pz 77 -0.164186 9 O pz + 42 0.162490 5 C s 78 -0.158502 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.745588D-01 + MO Center= -1.9D-01, -4.0D-01, 3.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.210261 10 O px 57 0.176874 7 C px + 69 0.169836 8 O s 67 -0.166229 8 O py + 111 0.161289 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.677864D-01 + MO Center= 4.1D-01, -5.2D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.193747 8 O px 30 -0.175613 4 C px + 31 0.166328 4 C py 22 0.162421 3 C py + 111 -0.159182 13 O px 51 -0.156740 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.454782D-01 + MO Center= -1.6D+00, 1.9D-01, -4.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.385849 10 O pz 90 0.268607 10 O pz + 95 0.268579 11 C pz 68 0.222978 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.368650D-01 + MO Center= 2.4D-01, 1.7D-01, -4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.210394 2 C px 3 0.206989 1 C px + 39 0.188069 5 C px 102 0.153699 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.271163D-01 + MO Center= 6.3D-01, -5.5D-01, -6.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247376 1 C py 13 0.204124 2 C py + 49 -0.187468 6 C py 12 0.178787 2 C px + 122 0.178063 16 H s 39 -0.157037 5 C px + 120 -0.153085 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.910507D-01 + MO Center= -1.0D+00, -2.3D-02, -8.6D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.295268 10 O px 66 0.269345 8 O px + 93 -0.192470 11 C px 88 0.187052 10 O px + 70 0.172802 8 O px 85 0.173020 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.850158D-01 + MO Center= 5.7D-01, 1.7D+00, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.303155 9 O pz 113 0.259848 13 O pz + 41 0.257777 5 C pz 104 -0.222611 12 C pz + 117 0.194654 13 O pz 81 0.183628 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.764451D-01 + MO Center= 3.4D-01, 1.9D+00, -6.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.259092 5 C py 41 0.253635 5 C pz + 130 0.239501 20 H s 22 -0.174904 3 C py + 131 0.174654 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.621508D-01 + MO Center= 7.6D-01, 8.6D-01, -3.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.293372 13 O px 39 0.272359 5 C px + 115 -0.209451 13 O px 21 0.203214 3 C px + 30 -0.188929 4 C px 3 -0.171565 1 C px + 43 0.167196 5 C px 132 0.152976 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.381080D-01 + MO Center= 6.5D-01, -1.1D+00, -2.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.218133 4 C py 22 -0.194671 3 C py + 4 0.186587 1 C py 13 -0.177982 2 C py + 124 0.158241 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.239840D-01 + MO Center= 5.8D-01, -2.7D-01, 1.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.233494 9 O px 30 -0.204119 4 C px + 57 -0.199451 7 C px 3 -0.190867 1 C px + 21 0.185310 3 C px 79 0.165659 9 O px + 12 0.157670 2 C px 102 0.150675 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.198147D-01 + MO Center= 3.6D-01, -7.9D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.219161 13 O pz 86 0.190007 10 O pz + 5 -0.179081 1 C pz 117 0.174961 13 O pz + 32 -0.169075 4 C pz 90 0.155280 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.843007D-01 + MO Center= -1.7D+00, -3.5D-01, 3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.406197 8 O pz 86 -0.347439 10 O pz + 72 0.312447 8 O pz 90 -0.301760 10 O pz + 95 0.158908 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.698599D-01 + MO Center= -2.5D-01, 7.5D-01, 3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.360119 13 O px 75 0.343274 9 O px + 115 -0.307038 13 O px 79 0.267887 9 O px + 67 -0.266265 8 O py 71 -0.191827 8 O py + 51 -0.163995 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.637803D-01 + MO Center= -1.4D+00, -2.0D-01, 2.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.373596 8 O py 66 -0.291176 8 O px + 71 0.270166 8 O py 52 -0.256340 6 C px + 70 -0.198764 8 O px 75 0.193687 9 O px + 89 0.192163 10 O py 85 0.191131 10 O py + 48 -0.185892 6 C px 111 -0.175132 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.559216D-01 + MO Center= 4.1D-01, 1.7D+00, 8.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.534354 9 O py 80 0.385032 9 O py + 117 0.197250 13 O pz 113 0.193358 13 O pz + 114 0.186411 13 O s 40 0.159812 5 C py + 42 -0.155280 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.661411D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321292 6 C pz 54 0.288225 6 C pz + 32 -0.284144 4 C pz 36 -0.234773 4 C pz + 14 -0.211460 2 C pz 5 0.181695 1 C pz + 18 -0.173444 2 C pz 68 -0.169782 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.553007D-01 + MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295598 3 C pz 59 -0.296019 7 C pz + 27 0.251905 3 C pz 14 -0.241506 2 C pz + 5 0.230608 1 C pz 63 -0.215806 7 C pz + 18 -0.207316 2 C pz 9 0.193660 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.454946D-02 + MO Center= -1.1D-01, -1.2D+00, -3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427029 4 C pz 54 0.377191 6 C pz + 9 -0.313608 1 C pz 63 -0.278219 7 C pz + 99 0.265883 11 C pz 32 0.264084 4 C pz + 72 -0.263269 8 O pz 95 0.263131 11 C pz + 50 0.217687 6 C pz 68 -0.212659 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278433D-01 + MO Center= 7.8D-01, -1.5D+00, -7.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.498865 1 C pz 18 0.486198 2 C pz + 27 -0.481108 3 C pz 63 -0.463049 7 C pz + 59 -0.306811 7 C pz 5 0.270866 1 C pz + 14 0.263325 2 C pz 23 -0.256425 3 C pz + 105 0.163556 12 C s 62 -0.158885 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.660700D-01 + MO Center= 5.8D-01, 2.1D+00, 3.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.591028 12 C px 129 0.516502 19 H s + 102 0.493449 12 C px 133 -0.488672 21 H s + 79 -0.457953 9 O px 75 -0.344736 9 O px + 43 0.305713 5 C px 61 -0.291773 7 C px + 15 0.252014 2 C s 51 -0.247670 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.134320D-01 + MO Center= -2.1D+00, 1.0D+00, -2.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.359796 14 H s 87 -0.846321 10 O s + 42 -0.655298 5 C s 129 0.528166 19 H s + 96 0.504879 11 C s 52 0.464251 6 C px + 60 -0.457004 7 C s 88 0.446325 10 O px + 133 0.378101 21 H s 123 0.370895 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198574D-01 + MO Center= -4.9D-01, -1.1D+00, -3.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.590920 11 C pz 36 -0.531847 4 C pz + 95 0.424803 11 C pz 27 0.402508 3 C pz + 18 0.364237 2 C pz 72 -0.363552 8 O pz + 54 -0.332250 6 C pz 68 -0.248021 8 O pz + 32 -0.226022 4 C pz 90 -0.212111 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.330972D-01 + MO Center= 1.4D+00, -1.6D+00, -9.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.180995 18 H s 33 -0.987018 4 C s + 125 0.939345 17 H s 123 0.921805 16 H s + 24 -0.810473 3 C s 15 -0.621393 2 C s + 42 0.599071 5 C s 121 0.532301 15 H s + 34 -0.494233 4 C px 119 -0.483540 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.544515D-01 + MO Center= 4.0D-01, 3.2D+00, -4.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.350275 5 C s 133 -1.378822 21 H s + 131 -0.953406 20 H s 129 -0.910984 19 H s + 119 0.577212 14 H s 105 -0.555227 12 C s + 123 -0.513271 16 H s 16 0.383858 2 C px + 44 0.348105 5 C py 114 0.327038 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.842205D-01 + MO Center= 1.1D+00, -1.1D+00, 6.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.383443 17 H s 123 1.359066 16 H s + 24 1.300494 3 C s 131 -0.918161 20 H s + 15 -0.863063 2 C s 121 -0.844793 15 H s + 26 -0.647597 3 C py 16 -0.627748 2 C px + 17 -0.538461 2 C py 45 0.528723 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.946034D-01 + MO Center= 6.0D-01, 1.5D+00, -3.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.391254 20 H s 45 -1.013247 5 C pz + 129 -0.865564 19 H s 127 0.859943 18 H s + 33 -0.823972 4 C s 121 -0.803293 15 H s + 6 0.712781 1 C s 133 -0.625275 21 H s + 123 0.614363 16 H s 24 0.555744 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133168D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.987600 18 H s 123 -1.575921 16 H s + 34 -1.434779 4 C px 6 1.403117 1 C s + 16 1.307299 2 C px 33 -0.885790 4 C s + 60 0.832527 7 C s 129 0.672174 19 H s + 26 -0.666379 3 C py 51 -0.609367 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.198621D-01 + MO Center= 2.3D-01, 3.2D-01, -8.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.263949 17 H s 121 1.188845 15 H s + 26 -1.030513 3 C py 133 -1.004520 21 H s + 43 0.957628 5 C px 15 -0.899022 2 C s + 129 0.898857 19 H s 7 0.808969 1 C px + 131 0.810265 20 H s 62 -0.686097 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.304551D-01 + MO Center= 2.4D-01, 4.9D-01, -2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.383929 15 H s 129 -1.259052 19 H s + 125 -1.174228 17 H s 43 -1.128713 5 C px + 26 -1.122617 3 C py 133 1.123455 21 H s + 7 1.029581 1 C px 51 -0.759472 6 C s + 123 -0.739565 16 H s 8 0.729703 1 C py + + Vector 60 Occ=0.000000D+00 E= 3.492262D-01 + MO Center= 3.2D-01, 3.0D-01, -9.1D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.701805 12 C s 44 1.029140 5 C py + 15 -0.912665 2 C s 121 0.881171 15 H s + 114 -0.856760 13 O s 131 -0.577622 20 H s + 60 0.569059 7 C s 8 0.560646 1 C py + 9 -0.525837 1 C pz 35 0.524063 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.720253D-01 + MO Center= 3.6D-01, -9.8D-01, -4.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.677767 7 C py 8 0.649046 1 C py + 121 0.645327 15 H s 54 -0.639349 6 C pz + 114 -0.586637 13 O s 24 0.581716 3 C s + 15 -0.573655 2 C s 35 0.560029 4 C py + 96 -0.539267 11 C s 18 -0.470748 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.056848D-01 + MO Center= 4.8D-01, 2.4D+00, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.209628 12 C s 42 2.024821 5 C s + 44 -1.661696 5 C py 107 -1.528894 12 C py + 45 1.016358 5 C pz 108 0.682438 12 C pz + 33 0.629113 4 C s 96 -0.589511 11 C s + 17 0.505964 2 C py 51 0.395928 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.210651D-01 + MO Center= 5.3D-01, -1.2D+00, -4.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.008036 7 C s 33 -1.734683 4 C s + 24 1.668379 3 C s 26 1.317313 3 C py + 34 1.144255 4 C px 15 -1.048812 2 C s + 51 -1.006236 6 C s 17 -0.961539 2 C py + 69 -0.944277 8 O s 16 0.885600 2 C px + + Vector 64 Occ=0.000000D+00 E= 4.272771D-01 + MO Center= -8.6D-01, -3.1D-01, 4.8D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.278387 11 C s 6 1.569360 1 C s + 60 -1.052929 7 C s 33 -1.035583 4 C s + 52 1.030438 6 C px 25 0.932399 3 C px + 89 0.761153 10 O py 87 -0.745288 10 O s + 42 0.730719 5 C s 78 -0.685957 9 O s + + Vector 65 Occ=0.000000D+00 E= 4.576187D-01 + MO Center= -4.4D-01, -9.4D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.763373 11 C s 33 1.627417 4 C s + 6 -1.509236 1 C s 69 -1.338812 8 O s + 25 -1.286842 3 C px 97 -1.046279 11 C px + 34 -0.953044 4 C px 17 0.900033 2 C py + 53 -0.853459 6 C py 78 -0.841590 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.812074D-01 + MO Center= 1.4D-01, 7.4D-01, 3.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.724202 9 O s 108 1.723006 12 C pz + 60 1.621941 7 C s 96 -1.370773 11 C s + 33 -1.221603 4 C s 105 1.069124 12 C s + 42 1.024923 5 C s 107 -0.977230 12 C py + 69 0.741923 8 O s 81 0.735995 9 O pz + + Vector 67 Occ=0.000000D+00 E= 4.970434D-01 + MO Center= 9.9D-01, -9.5D-01, 8.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.676926 3 C s 35 1.703347 4 C py + 15 -1.596858 2 C s 7 -1.585319 1 C px + 17 1.460579 2 C py 60 -1.328698 7 C s + 108 1.142004 12 C pz 114 1.065076 13 O s + 26 0.948324 3 C py 8 0.900182 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.002877D-01 + MO Center= 1.7D-01, -1.1D+00, 3.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.211519 2 C s 53 2.085024 6 C py + 8 1.880901 1 C py 6 1.848834 1 C s + 97 -1.635430 11 C px 60 -1.430440 7 C s + 16 -1.228150 2 C px 35 -1.205890 4 C py + 51 -1.123173 6 C s 52 -1.083983 6 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 11 0 5588 5588 + data(b): 2.67e+08 5.77e+06 0.00e+00 2.93e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03561944 y = -0.02826554 z = 0.07773620 + + moments of inertia (a.u.) + ------------------ + 2438.875409708328 19.631310649952 26.216438663725 + 19.631310649952 1589.420664878225 -45.676207130064 + 26.216438663725 -45.676207130064 3642.509022477780 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.20 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.84 1.05 1.73 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.42 + 12 C 6 5.23 2.00 0.76 1.87 0.23 0.38 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.789253 0.000000 0.620652 + 1 0 1 0 0.254751 0.000000 0.099849 + 1 0 0 1 -0.911622 0.000000 5.594504 + + 2 2 0 0 -53.084307 0.000000 750.932681 + 2 1 1 0 -7.309127 0.000000 -22.201431 + 2 1 0 1 -0.319453 0.000000 -17.119536 + 2 0 2 0 -44.828803 0.000000 1257.889360 + 2 0 1 1 -3.528320 0.000000 10.663256 + 2 0 0 2 -62.439178 0.000000 101.535283 + + + Parallel integral file used 509 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631533 -4.378032 0.351217 -0.000764 0.001037 -0.000228 + 2 C 3.652298 -1.571463 -0.664472 -0.001475 0.001144 -0.000354 + 3 C 1.700573 -5.550266 0.309047 -0.000129 -0.000444 -0.000129 + 4 C 3.849434 -4.138694 -0.203568 0.000473 0.000265 0.000442 + 5 C 0.932073 6.539482 -0.538944 0.000197 -0.000489 -0.004427 + 6 C -0.867856 -1.795419 -0.108882 0.001393 -0.000373 -0.000138 + 7 C 1.315434 -0.418339 -0.601057 0.002733 -0.006119 0.001103 + 8 O -5.311704 -2.007953 0.488803 -0.000583 -0.000190 0.001195 + 9 O 1.169436 3.518759 2.884878 -0.000198 -0.001584 0.007833 + 10 O -3.686160 1.738876 -0.531372 -0.001367 0.003130 -0.000988 + 11 C -3.452914 -0.754369 -0.018467 0.001254 -0.002451 -0.001485 + 12 C 1.112444 3.996630 0.650266 0.002805 0.004524 -0.002332 + 13 O 1.229979 2.152816 -1.169662 -0.005882 0.001008 -0.002705 + 14 H -5.397017 2.293508 -0.434405 0.001736 -0.000436 -0.000369 + 15 H -2.305155 -5.438687 0.745293 0.001294 0.000247 -0.000025 + 16 H 5.284726 -0.453037 -1.075944 -0.000464 -0.000799 -0.000023 + 17 H 1.839344 -7.535259 0.673156 -0.000203 0.000847 -0.000059 + 18 H 5.667935 -5.027208 -0.245953 -0.000723 0.000345 0.000017 + 19 H -0.725928 6.615224 -1.726482 -0.000229 0.000522 0.001385 + 20 H 0.804559 7.954928 0.919793 -0.000084 -0.000678 -0.000137 + 21 H 2.580061 6.893214 -1.692967 0.000216 0.000494 0.001426 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.03 | + ---------------------------------------- + | WALL | 0.07 | 13.39 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -644.67493726 -1.3D-03 0.00798 0.00126 0.07127 0.15281 125.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38141 -0.00094 + 2 Stretch 1 6 1.39380 -0.00147 + 3 Stretch 1 15 1.06906 -0.00121 + 4 Stretch 2 4 1.38418 -0.00079 + 5 Stretch 2 7 1.37938 -0.00192 + 6 Stretch 2 16 1.06954 -0.00081 + 7 Stretch 3 4 1.38730 -0.00072 + 8 Stretch 3 17 1.07046 -0.00086 + 9 Stretch 4 18 1.07127 -0.00080 + 10 Stretch 5 12 1.48856 0.00060 + 11 Stretch 5 19 1.07996 -0.00060 + 12 Stretch 5 20 1.07771 -0.00056 + 13 Stretch 5 21 1.08097 -0.00055 + 14 Stretch 6 7 1.39057 -0.00259 + 15 Stretch 6 11 1.47549 -0.00100 + 16 Stretch 7 13 1.39420 0.00358 + 17 Stretch 8 11 1.21640 0.00084 + 18 Stretch 9 12 1.20962 0.00798 + 19 Stretch 10 11 1.35264 0.00287 + 20 Stretch 10 14 0.95311 -0.00180 + 21 Stretch 12 13 1.37236 0.00449 + 22 Bend 1 3 4 119.57982 -0.00047 + 23 Bend 1 3 17 119.93496 0.00015 + 24 Bend 1 6 7 118.16484 0.00061 + 25 Bend 1 6 11 116.33486 0.00087 + 26 Bend 2 4 3 120.07494 -0.00041 + 27 Bend 2 4 18 119.65513 0.00021 + 28 Bend 2 7 6 121.17019 0.00074 + 29 Bend 2 7 13 117.09973 0.00067 + 30 Bend 3 1 6 121.17396 -0.00030 + 31 Bend 3 1 15 120.49639 -0.00012 + 32 Bend 3 4 18 120.26992 0.00020 + 33 Bend 4 2 7 119.83183 -0.00017 + 34 Bend 4 2 16 121.20542 -0.00012 + 35 Bend 4 3 17 120.48517 0.00032 + 36 Bend 5 12 9 127.14700 0.00032 + 37 Bend 5 12 13 110.42175 -0.00078 + 38 Bend 6 1 15 118.32943 0.00042 + 39 Bend 6 7 13 121.66044 -0.00140 + 40 Bend 6 11 8 123.58958 0.00043 + 41 Bend 6 11 10 116.24917 -0.00079 + 42 Bend 7 2 16 118.96262 0.00029 + 43 Bend 7 6 11 125.49990 -0.00148 + 44 Bend 7 13 12 122.94615 0.00022 + 45 Bend 8 11 10 120.16090 0.00036 + 46 Bend 9 12 13 122.42993 0.00046 + 47 Bend 11 10 14 112.10073 0.00017 + 48 Bend 12 5 19 109.36848 0.00026 + 49 Bend 12 5 20 109.23700 -0.00059 + 50 Bend 12 5 21 110.09881 0.00019 + 51 Bend 19 5 20 109.88475 -0.00021 + 52 Bend 19 5 21 108.67882 0.00049 + 53 Bend 20 5 21 109.56093 -0.00014 + 54 Torsion 1 3 4 2 0.11893 0.00007 + 55 Torsion 1 3 4 18 -179.85144 0.00005 + 56 Torsion 1 6 7 2 0.76174 0.00034 + 57 Torsion 1 6 7 13 177.63862 0.00054 + 58 Torsion 1 6 11 8 1.90830 0.00057 + 59 Torsion 1 6 11 10 -178.30790 0.00056 + 60 Torsion 2 4 3 17 -179.80203 0.00002 + 61 Torsion 2 7 6 11 -179.47864 0.00052 + 62 Torsion 2 7 13 12 -99.59136 0.00142 + 63 Torsion 3 1 6 7 -0.33072 -0.00015 + 64 Torsion 3 1 6 11 179.88763 -0.00032 + 65 Torsion 3 4 2 7 0.30372 0.00010 + 66 Torsion 3 4 2 16 -179.56726 -0.00009 + 67 Torsion 4 2 7 6 -0.75587 -0.00031 + 68 Torsion 4 2 7 13 -177.76985 -0.00044 + 69 Torsion 4 3 1 6 -0.10147 -0.00004 + 70 Torsion 4 3 1 15 -179.92947 -0.00011 + 71 Torsion 5 12 13 7 -177.57443 -0.00027 + 72 Torsion 6 1 3 17 179.81993 0.00001 + 73 Torsion 6 7 2 16 179.11800 -0.00012 + 74 Torsion 6 7 13 12 83.41032 0.00123 + 75 Torsion 6 11 10 14 -179.73517 -0.00010 + 76 Torsion 7 2 4 18 -179.72573 0.00012 + 77 Torsion 7 6 1 15 179.50091 -0.00008 + 78 Torsion 7 6 11 8 -177.85525 0.00039 + 79 Torsion 7 6 11 10 1.92855 0.00038 + 80 Torsion 7 13 12 9 2.81542 -0.00035 + 81 Torsion 8 11 10 14 0.05653 -0.00011 + 82 Torsion 9 12 5 19 -121.83033 0.00046 + 83 Torsion 9 12 5 20 -1.53032 0.00000 + 84 Torsion 9 12 5 21 118.82083 -0.00042 + 85 Torsion 11 6 1 15 -0.28074 -0.00025 + 86 Torsion 11 6 7 13 -2.60175 0.00072 + 87 Torsion 13 7 2 16 2.10402 -0.00025 + 88 Torsion 13 12 5 19 58.58249 0.00037 + 89 Torsion 13 12 5 20 178.88249 -0.00009 + 90 Torsion 13 12 5 21 -60.76635 -0.00051 + 91 Torsion 15 1 3 17 -0.00808 -0.00006 + 92 Torsion 16 2 4 18 0.40330 -0.00007 + 93 Torsion 17 3 4 18 0.22760 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 125.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 125.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.986D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6726653261 1.47D-01 2.27D-02 124.6 + 2 -644.6752637728 1.13D-02 2.78D-03 125.9 + 3 -644.6752863877 1.23D-04 3.36D-05 128.6 + 4 -644.6752863911 4.13D-06 7.36D-07 130.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675286391126 + One-electron energy = -2438.558391763512 + Two-electron energy = 1008.995388560592 + Nuclear repulsion energy = 784.887716811793 + + Time for solution = 15.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6230 + 2 -20.6203 + 3 -20.5697 + 4 -20.5693 + 5 -11.4228 + 6 -11.4151 + 7 -11.3412 + 8 -11.2772 + 9 -11.2690 + 10 -11.2659 + 11 -11.2573 + 12 -11.2544 + 13 -11.2454 + 14 -1.4983 + 15 -1.4893 + 16 -1.3924 + 17 -1.3815 + 18 -1.1917 + 19 -1.0736 + 20 -1.0654 + 21 -1.0226 + 22 -0.9252 + 23 -0.8797 + 24 -0.8368 + 25 -0.8052 + 26 -0.7354 + 27 -0.7167 + 28 -0.7002 + 29 -0.6942 + 30 -0.6757 + 31 -0.6684 + 32 -0.6468 + 33 -0.6367 + 34 -0.6264 + 35 -0.5908 + 36 -0.5860 + 37 -0.5768 + 38 -0.5621 + 39 -0.5379 + 40 -0.5234 + 41 -0.5196 + 42 -0.4845 + 43 -0.4706 + 44 -0.4635 + 45 -0.4556 + 46 -0.3657 + 47 -0.3545 + 48 0.0747 + 49 0.1279 + 50 0.1683 + 51 0.2130 + 52 0.2203 + 53 0.2335 + 54 0.2541 + 55 0.2848 + 56 0.2954 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498274D+00 + MO Center= -1.1D+00, 6.1D-01, 7.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.298867 10 O s 83 0.266159 10 O s + 114 0.266696 13 O s 110 0.210606 13 O s + 92 0.191957 11 C s 65 0.185675 8 O s + 69 0.182401 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.489289D+00 + MO Center= -4.8D-01, 9.1D-01, 9.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.312719 13 O s 110 0.262158 13 O s + 87 -0.234197 10 O s 83 -0.204228 10 O s + 78 0.194543 9 O s 74 0.189188 9 O s + 101 0.184955 12 C s 65 -0.161089 8 O s + 92 -0.154899 11 C s + + Vector 16 Occ=2.000000D+00 E=-1.392420D+00 + MO Center= 5.7D-01, 1.6D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.375011 9 O s 114 -0.366426 13 O s + 74 0.356610 9 O s 110 -0.267171 13 O s + 104 0.213943 12 C pz 73 -0.163210 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381530D+00 + MO Center= -2.3D+00, -2.1D-01, 4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395469 8 O s 87 -0.380400 10 O s + 65 0.344595 8 O s 83 -0.300951 10 O s + 94 -0.183494 11 C py 64 -0.159941 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191728D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201372 6 C s 2 0.182438 1 C s + 56 0.177152 7 C s 11 0.171511 2 C s + 29 0.170409 4 C s 20 0.168957 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073575D+00 + MO Center= 5.9D-01, -9.2D-01, -9.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.233861 4 C s 47 -0.229757 6 C s + 20 0.161875 3 C s 33 0.157288 4 C s + 51 -0.152553 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.065391D+00 + MO Center= 5.7D-01, 3.7D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.203091 1 C s 11 -0.192722 2 C s + 38 0.177555 5 C s 42 0.169859 5 C s + 56 -0.155514 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022551D+00 + MO Center= 6.3D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.266811 5 C s 42 0.264999 5 C s + 20 -0.174664 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.252155D-01 + MO Center= -2.6D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219392 11 C s 29 0.187936 4 C s + 33 0.157973 4 C s 84 0.157156 10 O px + 85 -0.157479 10 O py + + Vector 23 Occ=2.000000D+00 E=-8.796802D-01 + MO Center= 5.6D-01, -2.8D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.247098 13 O py 20 -0.168568 3 C s + 116 0.155137 13 O py 11 0.151126 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.367582D-01 + MO Center= -1.1D-01, -5.8D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213020 7 C px 85 -0.206516 10 O py + 92 0.157137 11 C s 48 -0.156113 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.051558D-01 + MO Center= 1.4D-01, -1.7D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.186601 13 O py 58 0.182134 7 C py + 85 0.174305 10 O py 94 -0.159538 11 C py + 101 -0.152274 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.354270D-01 + MO Center= -5.7D-02, -8.0D-01, 4.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205471 11 C py 85 0.191510 10 O py + 13 0.171955 2 C py 22 -0.161354 3 C py + 48 -0.152273 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.167018D-01 + MO Center= -7.3D-01, -3.8D-01, 1.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.265245 8 O s 84 0.221656 10 O px + 111 -0.183255 13 O px 67 -0.161403 8 O py + 66 -0.158087 8 O px + + Vector 28 Occ=2.000000D+00 E=-7.001530D-01 + MO Center= 4.3D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243974 9 O py 103 0.229870 12 C py + 78 -0.208538 9 O s 77 -0.201556 9 O pz + 41 0.183142 5 C pz 101 0.178097 12 C s + 105 0.175059 12 C s 42 -0.168217 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.942318D-01 + MO Center= 2.6D-01, 8.5D-01, 4.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.292004 13 O pz 103 -0.191575 12 C py + 117 0.189810 13 O pz 77 -0.187518 9 O pz + 78 -0.187009 9 O s 42 0.150775 5 C s + + Vector 30 Occ=2.000000D+00 E=-6.756709D-01 + MO Center= -2.4D-01, -4.2D-01, 2.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.213161 10 O px 69 0.176151 8 O s + 57 0.173104 7 C px 111 0.171156 13 O px + 67 -0.169992 8 O py + + Vector 31 Occ=2.000000D+00 E=-6.683774D-01 + MO Center= 4.4D-01, -5.8D-01, 9.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.191786 8 O px 30 -0.183892 4 C px + 22 0.167824 3 C py 31 0.163262 4 C py + 51 -0.159181 6 C s 111 -0.158626 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.468308D-01 + MO Center= -1.7D+00, 1.9D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398117 10 O pz 90 0.276966 10 O pz + 95 0.275913 11 C pz 68 0.229325 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.367008D-01 + MO Center= 3.4D-01, 1.5D-01, -4.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.210678 1 C px 12 0.211678 2 C px + 39 0.186805 5 C px 57 -0.157105 7 C px + 102 0.155829 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.264275D-01 + MO Center= 6.4D-01, -6.1D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.249060 1 C py 13 0.205013 2 C py + 49 -0.187225 6 C py 12 0.182432 2 C px + 122 0.179979 16 H s 120 -0.154652 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.907959D-01 + MO Center= -1.0D+00, -1.2D-01, -6.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.291241 10 O px 66 0.265838 8 O px + 93 -0.188837 11 C px 88 0.185111 10 O px + 85 0.175980 10 O py 70 0.170532 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.859926D-01 + MO Center= 5.6D-01, 1.8D+00, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.303887 9 O pz 41 0.269791 5 C pz + 113 0.255583 13 O pz 104 -0.220653 12 C pz + 117 0.192001 13 O pz 81 0.183245 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.768059D-01 + MO Center= 3.2D-01, 1.9D+00, -8.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265030 5 C py 41 0.240796 5 C pz + 130 0.235378 20 H s 22 -0.172767 3 C py + 131 0.170673 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620550D-01 + MO Center= 7.6D-01, 9.2D-01, -3.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.294418 13 O px 39 0.279613 5 C px + 115 -0.211273 13 O px 21 0.201549 3 C px + 30 -0.186089 4 C px 43 0.170596 5 C px + 3 -0.168937 1 C px 132 0.154420 21 H s + 128 -0.150380 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.379049D-01 + MO Center= 6.6D-01, -1.2D+00, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220999 4 C py 22 -0.204647 3 C py + 4 0.191306 1 C py 13 -0.184627 2 C py + 124 0.163636 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.234485D-01 + MO Center= 5.7D-01, -2.6D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.230562 9 O px 30 -0.202750 4 C px + 57 -0.199286 7 C px 3 -0.189829 1 C px + 21 0.183014 3 C px 79 0.163092 9 O px + 12 0.157017 2 C px 39 -0.151100 5 C px + + Vector 41 Occ=2.000000D+00 E=-5.196282D-01 + MO Center= 3.5D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.216390 13 O pz 86 0.194153 10 O pz + 5 -0.180118 1 C pz 117 0.173367 13 O pz + 32 -0.169598 4 C pz 90 0.158825 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.845308D-01 + MO Center= -1.7D+00, -3.2D-01, 6.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.404438 8 O pz 86 -0.338727 10 O pz + 72 0.310913 8 O pz 90 -0.295254 10 O pz + 95 0.157941 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.706311D-01 + MO Center= -3.8D-01, 6.6D-01, 3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.343876 13 O px 75 0.335117 9 O px + 115 -0.294719 13 O px 67 -0.276810 8 O py + 79 0.260523 9 O px 71 -0.199366 8 O py + 51 -0.165640 6 C s 86 0.157862 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.635280D-01 + MO Center= -1.4D+00, -1.3D-01, 2.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.364418 8 O py 66 -0.288252 8 O px + 71 0.263442 8 O py 52 -0.252755 6 C px + 75 0.202603 9 O px 70 -0.196936 8 O px + 85 0.188052 10 O py 89 0.188775 10 O py + 48 -0.182392 6 C px 111 -0.174910 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.556375D-01 + MO Center= 3.5D-01, 1.7D+00, 8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.531498 9 O py 80 0.382799 9 O py + 117 0.190026 13 O pz 114 0.188977 13 O s + 113 0.185225 13 O pz 40 0.157923 5 C py + 42 -0.155202 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656677D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321835 6 C pz 54 0.289531 6 C pz + 32 -0.283859 4 C pz 36 -0.234633 4 C pz + 14 -0.213880 2 C pz 5 0.184460 1 C pz + 18 -0.175936 2 C pz 68 -0.170657 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.544523D-01 + MO Center= 8.0D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.297189 3 C pz 59 -0.296451 7 C pz + 27 0.253466 3 C pz 14 -0.240762 2 C pz + 5 0.228898 1 C pz 63 -0.217224 7 C pz + 18 -0.206891 2 C pz 9 0.192463 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.470744D-02 + MO Center= -1.0D-01, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429086 4 C pz 54 0.379829 6 C pz + 9 -0.312317 1 C pz 63 -0.279625 7 C pz + 32 0.265335 4 C pz 99 0.265730 11 C pz + 72 -0.263550 8 O pz 95 0.263099 11 C pz + 50 0.218711 6 C pz 68 -0.212530 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278678D-01 + MO Center= 7.8D-01, -1.5D+00, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.500654 1 C pz 18 0.488622 2 C pz + 27 -0.479642 3 C pz 63 -0.462464 7 C pz + 59 -0.306601 7 C pz 5 0.271998 1 C pz + 14 0.264227 2 C pz 23 -0.255761 3 C pz + 105 0.160925 12 C s 62 -0.156412 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.683007D-01 + MO Center= 5.7D-01, 2.1D+00, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.589863 12 C px 129 0.526308 19 H s + 133 -0.495849 21 H s 102 0.491547 12 C px + 79 -0.458164 9 O px 75 -0.343175 9 O px + 43 0.311119 5 C px 61 -0.299694 7 C px + 15 0.261141 2 C s 51 -0.251024 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130458D-01 + MO Center= -2.2D+00, 1.0D+00, -1.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.378138 14 H s 87 -0.851618 10 O s + 42 -0.635991 5 C s 129 0.507799 19 H s + 96 0.497531 11 C s 52 0.468541 6 C px + 60 -0.454189 7 C s 88 0.455212 10 O px + 133 0.363845 21 H s 123 0.361432 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.203168D-01 + MO Center= -4.9D-01, -1.1D+00, -2.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.596672 11 C pz 36 -0.533696 4 C pz + 95 0.428032 11 C pz 27 0.404672 3 C pz + 18 0.365977 2 C pz 72 -0.365904 8 O pz + 54 -0.332138 6 C pz 68 -0.249444 8 O pz + 32 -0.226464 4 C pz 90 -0.217195 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.335427D-01 + MO Center= 1.5D+00, -1.7D+00, -9.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.193078 18 H s 33 -1.000097 4 C s + 125 0.952167 17 H s 123 0.933498 16 H s + 24 -0.812192 3 C s 15 -0.626090 2 C s + 42 0.548782 5 C s 121 0.526931 15 H s + 34 -0.497736 4 C px 119 -0.477623 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.541243D-01 + MO Center= 4.4D-01, 3.2D+00, -5.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.366997 5 C s 133 -1.387366 21 H s + 129 -0.943075 19 H s 131 -0.942858 20 H s + 105 -0.550417 12 C s 119 0.549129 14 H s + 123 -0.507139 16 H s 16 0.388913 2 C px + 44 0.343437 5 C py 114 0.332602 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848021D-01 + MO Center= 1.2D+00, -1.1D+00, 4.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.389757 16 H s 125 -1.388263 17 H s + 24 1.315033 3 C s 131 -0.896411 20 H s + 15 -0.891319 2 C s 121 -0.844962 15 H s + 26 -0.650181 3 C py 16 -0.638567 2 C px + 17 -0.554874 2 C py 7 -0.526643 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953505D-01 + MO Center= 5.8D-01, 1.7D+00, -3.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.451747 20 H s 45 -1.037285 5 C pz + 129 -0.874139 19 H s 127 0.853832 18 H s + 33 -0.805271 4 C s 121 -0.773943 15 H s + 6 0.702546 1 C s 133 -0.622922 21 H s + 123 0.561259 16 H s 24 0.527005 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133633D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.993826 18 H s 123 -1.562796 16 H s + 34 -1.439988 4 C px 6 1.394182 1 C s + 16 1.306024 2 C px 33 -0.870625 4 C s + 60 0.829427 7 C s 26 -0.708473 3 C py + 129 0.686653 19 H s 35 0.619624 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.203549D-01 + MO Center= 2.2D-01, 3.5D-01, -1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.229184 17 H s 121 1.194980 15 H s + 133 -1.028461 21 H s 26 -0.996967 3 C py + 43 0.984526 5 C px 15 -0.917016 2 C s + 129 0.917840 19 H s 7 0.805280 1 C px + 131 0.781158 20 H s 62 -0.663375 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.307256D-01 + MO Center= 2.2D-01, 3.6D-01, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.418860 15 H s 129 -1.227683 19 H s + 125 -1.185148 17 H s 26 -1.130863 3 C py + 43 -1.099365 5 C px 133 1.099344 21 H s + 7 1.057191 1 C px 51 -0.752480 6 C s + 62 -0.742283 7 C py 123 -0.737793 16 H s + + Vector 60 Occ=0.000000D+00 E= 3.517119D-01 + MO Center= 3.4D-01, 3.2D-01, -1.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.732461 12 C s 44 1.034490 5 C py + 15 -0.872027 2 C s 114 -0.873388 13 O s + 121 0.801059 15 H s 131 -0.544732 20 H s + 9 -0.524586 1 C pz 8 0.518954 1 C py + 60 0.520573 7 C s 35 0.508002 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.713204D-01 + MO Center= 3.5D-01, -9.6D-01, -4.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.697350 15 H s 62 0.681909 7 C py + 8 0.666792 1 C py 114 -0.625417 13 O s + 54 -0.615707 6 C pz 15 -0.586447 2 C s + 24 0.587739 3 C s 35 0.570739 4 C py + 96 -0.551971 11 C s 18 -0.459112 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066725D-01 + MO Center= 4.9D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.149390 12 C s 42 2.039680 5 C s + 44 -1.652955 5 C py 107 -1.538267 12 C py + 45 1.003624 5 C pz 108 0.727704 12 C pz + 33 0.721549 4 C s 96 -0.626069 11 C s + 17 0.564268 2 C py 16 -0.451073 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211436D-01 + MO Center= 5.2D-01, -1.1D+00, -6.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.998706 7 C s 24 1.688828 3 C s + 33 -1.689346 4 C s 26 1.307442 3 C py + 34 1.134378 4 C px 15 -1.058231 2 C s + 51 -0.982461 6 C s 69 -0.941569 8 O s + 17 -0.912323 2 C py 105 -0.894931 12 C s + + Vector 64 Occ=0.000000D+00 E= 4.295502D-01 + MO Center= -8.2D-01, -3.9D-01, 6.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.238936 11 C s 6 1.640828 1 C s + 60 -1.119159 7 C s 33 -1.068504 4 C s + 52 1.039300 6 C px 25 0.965994 3 C px + 89 0.754080 10 O py 87 -0.749786 10 O s + 78 -0.691345 9 O s 42 0.664658 5 C s + + Vector 65 Occ=0.000000D+00 E= 4.578718D-01 + MO Center= -4.4D-01, -9.4D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.855678 11 C s 33 1.657219 4 C s + 6 -1.476630 1 C s 69 -1.335851 8 O s + 25 -1.274798 3 C px 97 -1.027996 11 C px + 34 -0.980832 4 C px 17 0.915300 2 C py + 53 -0.865408 6 C py 78 -0.838701 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.834725D-01 + MO Center= 1.3D-01, 7.5D-01, 3.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.768580 12 C pz 78 -1.759197 9 O s + 60 1.689824 7 C s 96 -1.332656 11 C s + 33 -1.123419 4 C s 105 1.104323 12 C s + 42 1.024470 5 C s 107 -0.949648 12 C py + 16 0.790754 2 C px 69 0.794585 8 O s + + Vector 67 Occ=0.000000D+00 E= 4.979714D-01 + MO Center= 1.1D+00, -1.3D+00, 2.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.652731 3 C s 15 -2.006985 2 C s + 35 1.916240 4 C py 7 -1.620630 1 C px + 17 1.531829 2 C py 60 -1.079500 7 C s + 33 1.013398 4 C s 52 1.010858 6 C px + 26 0.958728 3 C py 114 0.953140 13 O s + + Vector 68 Occ=0.000000D+00 E= 5.013355D-01 + MO Center= 3.9D-02, -7.2D-01, 9.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.132020 6 C py 8 1.958114 1 C py + 15 1.815685 2 C s 6 1.631883 1 C s + 60 -1.521155 7 C s 97 -1.484831 11 C px + 51 -1.204655 6 C s 16 -1.157359 2 C px + 108 1.070366 12 C pz 52 -0.966422 6 C px + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 14 0 7112 7112 + data(b): 2.67e+08 7.34e+06 0.00e+00 3.73e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04020821 y = -0.02572539 z = 0.08547574 + + moments of inertia (a.u.) + ------------------ + 2436.712634620156 21.712921968822 37.298944674383 + 21.712921968822 1586.655012664765 -50.444820459931 + 37.298944674383 -50.444820459931 3646.361668942257 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.56 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.23 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.799816 0.000000 0.232097 + 1 0 1 0 0.261310 0.000000 0.308945 + 1 0 0 1 -0.916817 0.000000 6.248098 + + 2 2 0 0 -52.932248 0.000000 752.071138 + 2 1 1 0 -7.277048 0.000000 -23.004874 + 2 1 0 1 -0.253898 0.000000 -22.984880 + 2 0 2 0 -45.114727 0.000000 1258.688751 + 2 0 1 1 -3.575879 0.000000 13.069053 + 2 0 0 2 -62.389719 0.000000 99.392599 + + + Parallel integral file used 509 records with 0 large values + + Line search: + step= 1.00 grad=-6.8D-04 hess= 3.3D-04 energy= -644.675286 mode=accept + new step= 1.00 predicted energy= -644.675286 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33466154 -2.31436368 0.17007525 + 2 C 6.0000 1.94030005 -0.82829905 -0.33661420 + 3 C 6.0000 0.89829967 -2.93780760 0.14646125 + 4 C 6.0000 2.03945956 -2.19034752 -0.10828782 + 5 C 6.0000 0.50070981 3.45590695 -0.30078101 + 6 C 6.0000 -0.45756884 -0.94281839 -0.05678164 + 7 C 6.0000 0.70365173 -0.21383926 -0.30700258 + 8 O 8.0000 -2.80745690 -1.07542943 0.25548052 + 9 O 8.0000 0.56666957 1.87717525 1.52312478 + 10 O 8.0000 -1.96046978 0.92091272 -0.23144263 + 11 C 6.0000 -1.82860845 -0.39909689 0.00411394 + 12 C 6.0000 0.57598566 2.11775247 0.34143140 + 13 O 8.0000 0.67259631 1.13931610 -0.60484926 + 14 H 1.0000 -2.86811516 1.21203480 -0.17161934 + 15 H 1.0000 -1.22614803 -2.87216600 0.36840799 + 16 H 1.0000 2.80532727 -0.23339343 -0.54415827 + 17 H 1.0000 0.96868534 -3.99130758 0.32660544 + 18 H 1.0000 3.00154622 -2.66253610 -0.13070794 + 19 H 1.0000 -0.35144144 3.48327253 -0.96438833 + 20 H 1.0000 0.40687022 4.21563948 0.45779785 + 21 H 1.0000 1.38997684 3.63362353 -0.88978118 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 784.8877168118 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2320974954 0.3089446707 6.2480976008 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675286391126 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.632419 -4.373513 0.321396 -0.000508 -0.000180 -0.000325 + 2 C 3.666635 -1.565258 -0.636109 0.000237 0.001478 -0.000017 + 3 C 1.697540 -5.551651 0.276772 0.000021 -0.000328 -0.000118 + 4 C 3.854020 -4.139157 -0.204634 0.000239 -0.000173 0.000348 + 5 C 0.946204 6.530717 -0.568394 0.000303 -0.001163 -0.001664 + 6 C -0.864680 -1.781668 -0.107302 -0.001177 0.000972 -0.000369 + 7 C 1.329709 -0.404098 -0.580151 0.003159 0.001051 -0.000532 + 8 O -5.305324 -2.032267 0.482788 0.000600 0.000674 0.000789 + 9 O 1.070850 3.547347 2.878288 -0.000589 -0.000120 0.000590 + 10 O -3.704751 1.740273 -0.437363 -0.000623 -0.001968 0.000586 + 11 C -3.455569 -0.754184 0.007774 -0.000204 0.000103 -0.001478 + 12 C 1.088455 4.001972 0.645212 0.003042 -0.000216 -0.001556 + 13 O 1.271023 2.152995 -1.142999 -0.003677 -0.000692 0.002896 + 14 H -5.419952 2.290414 -0.324314 -0.000430 0.000313 -0.000390 + 15 H -2.317084 -5.427607 0.696190 0.000109 0.000380 0.000069 + 16 H 5.301300 -0.441050 -1.028310 -0.000263 -0.000218 -0.000112 + 17 H 1.830550 -7.542478 0.617195 -0.000069 0.000378 0.000059 + 18 H 5.672100 -5.031464 -0.247002 -0.000219 0.000227 -0.000068 + 19 H -0.664128 6.582431 -1.822430 0.000222 -0.000135 0.000550 + 20 H 0.768873 7.966403 0.865112 -0.000004 -0.000415 0.000104 + 21 H 2.626675 6.866553 -1.681443 -0.000170 0.000032 0.000640 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.12 | + ---------------------------------------- + | WALL | 0.07 | 13.13 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -644.67528639 -3.5D-04 0.00296 0.00061 0.03396 0.11035 156.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38182 0.00011 + 2 Stretch 1 6 1.39560 -0.00037 + 3 Stretch 1 15 1.07015 -0.00028 + 4 Stretch 2 4 1.38461 0.00003 + 5 Stretch 2 7 1.38121 -0.00077 + 6 Stretch 2 16 1.07017 -0.00031 + 7 Stretch 3 4 1.38775 0.00021 + 8 Stretch 3 17 1.07111 -0.00037 + 9 Stretch 4 18 1.07195 -0.00030 + 10 Stretch 5 12 1.48619 -0.00137 + 11 Stretch 5 19 1.08041 -0.00052 + 12 Stretch 5 20 1.07770 -0.00022 + 13 Stretch 5 21 1.08134 -0.00048 + 14 Stretch 6 7 1.39372 0.00129 + 15 Stretch 6 11 1.47617 0.00027 + 16 Stretch 7 13 1.38590 -0.00296 + 17 Stretch 8 11 1.21604 -0.00069 + 18 Stretch 9 12 1.20597 0.00061 + 19 Stretch 10 11 1.34733 -0.00155 + 20 Stretch 10 14 0.95507 0.00048 + 21 Stretch 12 13 1.36459 -0.00257 + 22 Bend 1 3 4 119.59415 0.00012 + 23 Bend 1 3 17 119.96817 -0.00009 + 24 Bend 1 6 7 118.02371 -0.00056 + 25 Bend 1 6 11 115.91720 -0.00101 + 26 Bend 2 4 3 120.08071 0.00007 + 27 Bend 2 4 18 119.61337 -0.00010 + 28 Bend 2 7 6 121.14057 0.00040 + 29 Bend 2 7 13 116.73194 -0.00071 + 30 Bend 3 1 6 121.27861 0.00007 + 31 Bend 3 1 15 120.75057 0.00010 + 32 Bend 3 4 18 120.30589 0.00003 + 33 Bend 4 2 7 119.88147 -0.00011 + 34 Bend 4 2 16 121.39498 0.00005 + 35 Bend 4 3 17 120.43750 -0.00003 + 36 Bend 5 12 9 127.05979 0.00037 + 37 Bend 5 12 13 110.45842 -0.00079 + 38 Bend 6 1 15 117.97022 -0.00017 + 39 Bend 6 7 13 122.04625 0.00032 + 40 Bend 6 11 8 123.45542 -0.00035 + 41 Bend 6 11 10 116.39446 0.00086 + 42 Bend 7 2 16 118.72229 0.00006 + 43 Bend 7 6 11 126.05721 0.00157 + 44 Bend 7 13 12 123.54778 0.00066 + 45 Bend 8 11 10 120.14951 -0.00051 + 46 Bend 9 12 13 122.47984 0.00042 + 47 Bend 11 10 14 112.37679 0.00024 + 48 Bend 12 5 19 109.15781 -0.00007 + 49 Bend 12 5 20 109.57160 -0.00032 + 50 Bend 12 5 21 109.98033 0.00004 + 51 Bend 19 5 20 110.23100 0.00010 + 52 Bend 19 5 21 108.05362 0.00021 + 53 Bend 20 5 21 109.82516 0.00005 + 54 Torsion 1 3 4 2 0.02137 0.00004 + 55 Torsion 1 3 4 18 -179.91017 0.00004 + 56 Torsion 1 6 7 2 0.30158 0.00015 + 57 Torsion 1 6 7 13 176.91641 0.00021 + 58 Torsion 1 6 11 8 1.15726 0.00042 + 59 Torsion 1 6 11 10 -179.12770 0.00028 + 60 Torsion 2 4 3 17 -179.82634 0.00003 + 61 Torsion 2 7 6 11 179.78134 0.00022 + 62 Torsion 2 7 13 12 -101.51980 0.00106 + 63 Torsion 3 1 6 7 -0.11001 -0.00006 + 64 Torsion 3 1 6 11 -179.64240 -0.00014 + 65 Torsion 3 4 2 7 0.16699 0.00005 + 66 Torsion 3 4 2 16 -179.41834 -0.00003 + 67 Torsion 4 2 7 6 -0.33328 -0.00015 + 68 Torsion 4 2 7 13 -177.12074 -0.00023 + 69 Torsion 4 3 1 6 -0.04843 -0.00003 + 70 Torsion 4 3 1 15 -179.76125 -0.00003 + 71 Torsion 5 12 13 7 -177.25946 -0.00038 + 72 Torsion 6 1 3 17 179.80001 -0.00002 + 73 Torsion 6 7 2 16 179.26310 -0.00007 + 74 Torsion 6 7 13 12 81.72415 0.00097 + 75 Torsion 6 11 10 14 -179.59476 -0.00010 + 76 Torsion 7 2 4 18 -179.90099 0.00005 + 77 Torsion 7 6 1 15 179.61054 -0.00006 + 78 Torsion 7 6 11 8 -178.33215 0.00034 + 79 Torsion 7 6 11 10 1.38289 0.00021 + 80 Torsion 7 13 12 9 3.21539 -0.00051 + 81 Torsion 8 11 10 14 0.13030 -0.00023 + 82 Torsion 9 12 5 19 -122.32165 0.00014 + 83 Torsion 9 12 5 20 -1.52174 0.00003 + 84 Torsion 9 12 5 21 119.29293 -0.00009 + 85 Torsion 11 6 1 15 0.07815 -0.00014 + 86 Torsion 11 6 7 13 -3.60383 0.00028 + 87 Torsion 13 7 2 16 2.47563 -0.00016 + 88 Torsion 13 12 5 19 58.18033 0.00001 + 89 Torsion 13 12 5 20 178.98023 -0.00011 + 90 Torsion 13 12 5 21 -60.20509 -0.00022 + 91 Torsion 15 1 3 17 0.08720 -0.00002 + 92 Torsion 16 2 4 18 0.51368 -0.00003 + 93 Torsion 17 3 4 18 0.24211 0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 156.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 156.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.992D+06 #integrals = 2.232D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6740285299 1.09D-01 1.67D-02 153.6 + 2 -644.6754348403 4.93D-03 1.17D-03 154.9 + 3 -644.6754394261 2.46D-05 7.02D-06 157.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675439426062 + One-electron energy = -2440.952850521714 + Two-electron energy = 1010.199066950223 + Nuclear repulsion energy = 786.078344145428 + + Time for solution = 13.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6234 + 2 -20.6199 + 3 -20.5695 + 4 -20.5685 + 5 -11.4227 + 6 -11.4145 + 7 -11.3412 + 8 -11.2769 + 9 -11.2690 + 10 -11.2662 + 11 -11.2574 + 12 -11.2546 + 13 -11.2457 + 14 -1.4987 + 15 -1.4889 + 16 -1.3924 + 17 -1.3818 + 18 -1.1913 + 19 -1.0734 + 20 -1.0645 + 21 -1.0223 + 22 -0.9255 + 23 -0.8793 + 24 -0.8366 + 25 -0.8047 + 26 -0.7350 + 27 -0.7178 + 28 -0.7002 + 29 -0.6941 + 30 -0.6749 + 31 -0.6683 + 32 -0.6473 + 33 -0.6362 + 34 -0.6259 + 35 -0.5908 + 36 -0.5856 + 37 -0.5774 + 38 -0.5616 + 39 -0.5378 + 40 -0.5226 + 41 -0.5196 + 42 -0.4852 + 43 -0.4706 + 44 -0.4631 + 45 -0.4548 + 46 -0.3654 + 47 -0.3541 + 48 0.0748 + 49 0.1278 + 50 0.1698 + 51 0.2127 + 52 0.2205 + 53 0.2334 + 54 0.2547 + 55 0.2849 + 56 0.2952 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498701D+00 + MO Center= -1.0D+00, 6.5D-01, 2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.298318 10 O s 114 0.269817 13 O s + 83 0.264962 10 O s 110 0.213166 13 O s + 92 0.188859 11 C s 65 0.180818 8 O s + 69 0.177244 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.488946D+00 + MO Center= -5.2D-01, 9.0D-01, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.307018 13 O s 110 0.257194 13 O s + 87 -0.239182 10 O s 83 -0.209096 10 O s + 78 0.194493 9 O s 74 0.189223 9 O s + 101 0.183734 12 C s 65 -0.163329 8 O s + 92 -0.157803 11 C s 69 -0.151924 8 O s + + Vector 16 Occ=2.000000D+00 E=-1.392435D+00 + MO Center= 5.5D-01, 1.6D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372666 9 O s 114 -0.369649 13 O s + 74 0.354686 9 O s 110 -0.269780 13 O s + 104 0.213820 12 C pz 73 -0.162362 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381774D+00 + MO Center= -2.3D+00, -2.0D-01, 5.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.397319 8 O s 87 -0.377876 10 O s + 65 0.346224 8 O s 83 -0.298668 10 O s + 94 -0.182046 11 C py 64 -0.160695 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191274D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201500 6 C s 2 0.182431 1 C s + 56 0.176924 7 C s 11 0.171200 2 C s + 29 0.170594 4 C s 20 0.169235 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073356D+00 + MO Center= 5.9D-01, -9.3D-01, -9.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.233385 4 C s 47 -0.229651 6 C s + 20 0.163459 3 C s 33 0.157196 4 C s + 51 -0.151943 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064521D+00 + MO Center= 5.7D-01, 1.1D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.203701 1 C s 11 -0.194164 2 C s + 38 0.176179 5 C s 42 0.169057 5 C s + 56 -0.155129 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022316D+00 + MO Center= 6.2D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268376 5 C s 42 0.266875 5 C s + 20 -0.172898 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.254570D-01 + MO Center= -2.6D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219165 11 C s 29 0.187907 4 C s + 85 -0.161897 10 O py 33 0.158133 4 C s + 84 0.155582 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.792876D-01 + MO Center= 5.7D-01, -2.9D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.248279 13 O py 20 -0.169414 3 C s + 116 0.155756 13 O py 11 0.150490 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.365525D-01 + MO Center= -9.5D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213367 7 C px 85 -0.210682 10 O py + 92 0.156822 11 C s 48 -0.155457 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.046990D-01 + MO Center= 1.5D-01, -1.7D-01, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187383 13 O py 58 0.182478 7 C py + 85 0.174996 10 O py 94 -0.160755 11 C py + 101 -0.152363 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.350030D-01 + MO Center= -5.1D-02, -8.0D-01, 4.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.208015 11 C py 85 0.194295 10 O py + 13 0.172113 2 C py 22 -0.163365 3 C py + 48 -0.151900 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.177686D-01 + MO Center= -7.7D-01, -3.4D-01, 1.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.268330 8 O s 84 0.232859 10 O px + 111 -0.186324 13 O px 67 -0.161373 8 O py + 66 -0.159395 8 O px + + Vector 28 Occ=2.000000D+00 E=-7.002158D-01 + MO Center= 4.4D-01, 1.9D+00, 4.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.249325 9 O py 103 0.237677 12 C py + 78 -0.202836 9 O s 77 -0.195267 9 O pz + 41 0.184197 5 C pz 101 0.177276 12 C s + 105 0.177959 12 C s 42 -0.175334 5 C s + 40 -0.150885 5 C py + + Vector 29 Occ=2.000000D+00 E=-6.940797D-01 + MO Center= 2.7D-01, 7.8D-01, 6.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288757 13 O pz 78 -0.197595 9 O s + 77 -0.196529 9 O pz 117 0.188185 13 O pz + 103 -0.180153 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749265D-01 + MO Center= -1.6D-01, -4.5D-01, 3.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.211018 10 O px 57 0.177713 7 C px + 69 0.168130 8 O s 67 -0.165785 8 O py + 111 0.165408 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.683164D-01 + MO Center= 3.5D-01, -5.7D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.201649 8 O px 30 -0.175158 4 C px + 31 0.165355 4 C py 22 0.163010 3 C py + 111 -0.162515 13 O px 51 -0.155440 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.472563D-01 + MO Center= -1.6D+00, 2.2D-01, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399294 10 O pz 90 0.278172 10 O pz + 95 0.275259 11 C pz 68 0.226774 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361992D-01 + MO Center= 2.9D-01, 1.2D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207943 1 C px 12 0.207678 2 C px + 39 0.181141 5 C px 57 -0.155582 7 C px + 102 0.152519 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.259224D-01 + MO Center= 6.4D-01, -6.6D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.248526 1 C py 13 0.203916 2 C py + 12 0.187574 2 C px 49 -0.186564 6 C py + 122 0.181995 16 H s 120 -0.156659 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.907751D-01 + MO Center= -9.2D-01, -6.8D-02, -5.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287959 10 O px 66 0.262169 8 O px + 93 -0.186390 11 C px 88 0.184546 10 O px + 70 0.168334 8 O px 85 0.168870 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.856242D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299597 9 O pz 41 0.276129 5 C pz + 113 0.251984 13 O pz 104 -0.216835 12 C pz + 117 0.189223 13 O pz 81 0.180539 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.773533D-01 + MO Center= 2.8D-01, 1.8D+00, -9.3D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265242 5 C py 41 0.233650 5 C pz + 130 0.230696 20 H s 22 -0.172319 3 C py + 131 0.166774 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.616449D-01 + MO Center= 7.6D-01, 8.7D-01, -3.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.293734 13 O px 39 0.277289 5 C px + 115 -0.210954 13 O px 21 0.203027 3 C px + 30 -0.189805 4 C px 3 -0.170388 1 C px + 43 0.169036 5 C px 128 -0.150977 19 H s + 132 0.151109 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.378039D-01 + MO Center= 6.5D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221918 4 C py 22 -0.207861 3 C py + 4 0.192617 1 C py 13 -0.186798 2 C py + 124 0.165189 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225769D-01 + MO Center= 5.5D-01, -2.2D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232012 9 O px 30 -0.198728 4 C px + 57 -0.198084 7 C px 3 -0.186114 1 C px + 21 0.178184 3 C px 79 0.163652 9 O px + 12 0.155651 2 C px 39 -0.152568 5 C px + 102 0.151303 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.196339D-01 + MO Center= 3.5D-01, -8.3D-01, -9.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215679 13 O pz 86 0.195429 10 O pz + 5 -0.179451 1 C pz 117 0.173122 13 O pz + 32 -0.168632 4 C pz 90 0.160166 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.852347D-01 + MO Center= -1.6D+00, -2.6D-01, 8.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.399755 8 O pz 86 -0.326739 10 O pz + 72 0.306859 8 O pz 90 -0.285836 10 O pz + 95 0.156780 11 C pz 111 -0.151686 13 O px + + Vector 43 Occ=2.000000D+00 E=-4.705911D-01 + MO Center= -5.6D-01, 5.4D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.326621 13 O px 75 -0.317823 9 O px + 67 0.295797 8 O py 115 0.279206 13 O px + 79 -0.246543 9 O px 71 0.213065 8 O py + 86 -0.176452 10 O pz 51 0.171441 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.631197D-01 + MO Center= -1.3D+00, -5.2D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354762 8 O py 66 -0.277449 8 O px + 71 0.256300 8 O py 52 -0.248719 6 C px + 75 0.219325 9 O px 70 -0.189572 8 O px + 85 0.182337 10 O py 89 0.183227 10 O py + 111 -0.182339 13 O px 48 -0.180951 6 C px + + Vector 45 Occ=2.000000D+00 E=-4.548390D-01 + MO Center= 3.2D-01, 1.7D+00, 8.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.530592 9 O py 80 0.382305 9 O py + 114 0.189746 13 O s 117 0.188100 13 O pz + 113 0.183212 13 O pz 40 0.157580 5 C py + 42 -0.154385 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.654092D-01 + MO Center= 5.3D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322437 6 C pz 54 0.290530 6 C pz + 32 -0.284665 4 C pz 36 -0.235466 4 C pz + 14 -0.212177 2 C pz 5 0.182914 1 C pz + 18 -0.174606 2 C pz 68 -0.171168 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.541330D-01 + MO Center= 8.0D-01, -1.5D+00, -9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296381 3 C pz 59 -0.295183 7 C pz + 27 0.252880 3 C pz 14 -0.242836 2 C pz + 5 0.230595 1 C pz 63 -0.216903 7 C pz + 18 -0.208653 2 C pz 9 0.193901 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.482909D-02 + MO Center= -9.6D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429478 4 C pz 54 0.380719 6 C pz + 9 -0.311980 1 C pz 63 -0.278453 7 C pz + 32 0.265505 4 C pz 72 -0.264490 8 O pz + 99 0.265746 11 C pz 95 0.263908 11 C pz + 50 0.218649 6 C pz 68 -0.213369 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278172D-01 + MO Center= 7.9D-01, -1.5D+00, -6.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.500398 1 C pz 18 0.487638 2 C pz + 27 -0.480463 3 C pz 63 -0.461822 7 C pz + 59 -0.306514 7 C pz 5 0.271873 1 C pz + 14 0.263972 2 C pz 23 -0.256262 3 C pz + 105 0.159592 12 C s 62 -0.153672 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.697785D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.587447 12 C px 129 0.536829 19 H s + 133 -0.495080 21 H s 102 0.489224 12 C px + 79 -0.457229 9 O px 75 -0.341091 9 O px + 43 0.314037 5 C px 61 -0.300941 7 C px + 15 0.264524 2 C s 51 -0.251755 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.126689D-01 + MO Center= -2.2D+00, 1.1D+00, -1.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380808 14 H s 87 -0.850821 10 O s + 42 -0.653059 5 C s 129 0.515736 19 H s + 96 0.490532 11 C s 52 0.466579 6 C px + 88 0.454658 10 O px 60 -0.445250 7 C s + 133 0.375730 21 H s 125 0.352973 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.204599D-01 + MO Center= -4.8D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.599173 11 C pz 36 -0.533194 4 C pz + 95 0.429367 11 C pz 27 0.402180 3 C pz + 18 0.367623 2 C pz 72 -0.366490 8 O pz + 54 -0.334142 6 C pz 68 -0.250261 8 O pz + 32 -0.226233 4 C pz 90 -0.219053 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333614D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.194569 18 H s 33 -0.997551 4 C s + 125 0.956464 17 H s 123 0.923041 16 H s + 24 -0.820298 3 C s 15 -0.617781 2 C s + 42 0.572598 5 C s 121 0.535410 15 H s + 34 -0.500933 4 C px 6 -0.463307 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.547306D-01 + MO Center= 4.1D-01, 3.2D+00, -5.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.363043 5 C s 133 -1.379883 21 H s + 131 -0.958575 20 H s 129 -0.930818 19 H s + 119 0.564344 14 H s 105 -0.532207 12 C s + 123 -0.497745 16 H s 16 0.374112 2 C px + 44 0.350678 5 C py 114 0.330307 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848683D-01 + MO Center= 1.2D+00, -1.1D+00, 4.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.381441 16 H s 125 -1.381556 17 H s + 24 1.303568 3 C s 131 -0.899728 20 H s + 15 -0.883345 2 C s 121 -0.846327 15 H s + 26 -0.649523 3 C py 16 -0.634794 2 C px + 17 -0.551574 2 C py 7 -0.525670 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952387D-01 + MO Center= 5.6D-01, 1.6D+00, -4.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.436570 20 H s 45 -1.039750 5 C pz + 129 -0.875410 19 H s 127 0.846364 18 H s + 33 -0.801740 4 C s 121 -0.781682 15 H s + 6 0.705641 1 C s 133 -0.636418 21 H s + 123 0.580222 16 H s 24 0.535761 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.134197D-01 + MO Center= 2.4D+00, -1.3D+00, -2.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.988561 18 H s 123 -1.585126 16 H s + 34 -1.432688 4 C px 6 1.402083 1 C s + 16 1.304959 2 C px 33 -0.871870 4 C s + 60 0.815952 7 C s 26 -0.687202 3 C py + 129 0.637268 19 H s 35 0.619158 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.201530D-01 + MO Center= 2.2D-01, 3.5D-01, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.247492 17 H s 121 1.194680 15 H s + 133 -1.032827 21 H s 26 -1.020846 3 C py + 43 1.002684 5 C px 129 0.933362 19 H s + 15 -0.905281 2 C s 7 0.814860 1 C px + 131 0.767068 20 H s 62 -0.676557 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.302923D-01 + MO Center= 1.8D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.431955 15 H s 129 -1.232770 19 H s + 125 -1.194844 17 H s 26 -1.132531 3 C py + 43 -1.086209 5 C px 133 1.075584 21 H s + 7 1.061023 1 C px 51 -0.744777 6 C s + 60 0.740784 7 C s 52 -0.736755 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.523060D-01 + MO Center= 3.6D-01, 4.5D-01, -1.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.750295 12 C s 44 1.077282 5 C py + 114 -0.888954 13 O s 15 -0.877790 2 C s + 121 0.745855 15 H s 131 -0.575677 20 H s + 60 0.516417 7 C s 35 0.508322 4 C py + 8 0.504839 1 C py 9 -0.505603 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.702291D-01 + MO Center= 3.6D-01, -9.7D-01, -4.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.682785 15 H s 62 0.666341 7 C py + 8 0.662099 1 C py 54 -0.617046 6 C pz + 114 -0.609477 13 O s 15 -0.591454 2 C s + 24 0.590681 3 C s 35 0.557312 4 C py + 96 -0.538790 11 C s 18 -0.459014 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.070981D-01 + MO Center= 4.7D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.153154 12 C s 42 2.017131 5 C s + 44 -1.641055 5 C py 107 -1.527242 12 C py + 45 1.000625 5 C pz 33 0.721693 4 C s + 108 0.699528 12 C pz 96 -0.661435 11 C s + 17 0.563518 2 C py 51 0.435880 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.213769D-01 + MO Center= 5.0D-01, -1.2D+00, -6.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.912561 7 C s 33 -1.772129 4 C s + 24 1.688932 3 C s 26 1.295805 3 C py + 34 1.161692 4 C px 51 -1.036674 6 C s + 15 -1.001200 2 C s 69 -0.961918 8 O s + 17 -0.947328 2 C py 96 0.942889 11 C s + + Vector 64 Occ=0.000000D+00 E= 4.304988D-01 + MO Center= -8.0D-01, -3.7D-01, 6.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.185853 11 C s 6 1.608735 1 C s + 60 -1.279123 7 C s 52 1.070984 6 C px + 25 0.924880 3 C px 33 -0.917142 4 C s + 87 -0.764724 10 O s 89 0.763451 10 O py + 62 0.707953 7 C py 15 0.679548 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576461D-01 + MO Center= -4.7D-01, -9.8D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.884463 11 C s 33 1.678670 4 C s + 6 -1.474320 1 C s 69 -1.356918 8 O s + 25 -1.294415 3 C px 97 -1.062478 11 C px + 34 -0.993076 4 C px 17 0.910588 2 C py + 53 -0.835219 6 C py 78 -0.798657 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.854622D-01 + MO Center= 1.8D-01, 7.6D-01, 3.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.773982 9 O s 108 1.768557 12 C pz + 60 1.719670 7 C s 96 -1.202156 11 C s + 105 1.128800 12 C s 33 -1.071031 4 C s + 42 1.037760 5 C s 107 -0.982750 12 C py + 8 -0.901375 1 C py 53 -0.865217 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.982364D-01 + MO Center= 1.1D+00, -1.4D+00, 1.9D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.607077 3 C s 15 -2.150588 2 C s + 35 1.980964 4 C py 7 -1.605736 1 C px + 17 1.537081 2 C py 52 1.094495 6 C px + 33 1.051231 4 C s 60 -0.961160 7 C s + 26 0.945762 3 C py 97 0.873087 11 C px + + Vector 68 Occ=0.000000D+00 E= 5.005917D-01 + MO Center= 3.4D-02, -5.4D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.131854 6 C py 8 1.963823 1 C py + 15 1.640352 2 C s 60 -1.544612 7 C s + 6 1.530030 1 C s 97 -1.378046 11 C px + 108 1.228558 12 C pz 51 -1.210377 6 C s + 16 -1.116445 2 C px 78 -0.980122 9 O s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 10 0 5100 5100 + data(b): 2.68e+08 5.24e+06 0.00e+00 2.67e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03806205 y = -0.02336249 z = 0.08668902 + + moments of inertia (a.u.) + ------------------ + 2438.542260872213 42.420936315090 46.687906859666 + 42.420936315090 1567.285124485812 -50.542267333782 + 46.687906859666 -50.542267333782 3634.750616000599 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.809432 0.000000 0.412042 + 1 0 1 0 0.267505 0.000000 0.515577 + 1 0 0 1 -0.904487 0.000000 6.351660 + + 2 2 0 0 -53.112824 0.000000 743.372378 + 2 1 1 0 -7.288823 0.000000 -34.043409 + 2 1 0 1 -0.170308 0.000000 -27.798391 + 2 0 2 0 -44.924656 0.000000 1261.567787 + 2 0 1 1 -3.575952 0.000000 13.161845 + 2 0 0 2 -62.345785 0.000000 97.921261 + + + Parallel integral file used 511 records with 0 large values + + Line search: + step= 1.00 grad=-3.1D-04 hess= 1.6D-04 energy= -644.675439 mode=accept + new step= 1.00 predicted energy= -644.675439 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33271067 -2.31835832 0.16534073 + 2 C 6.0000 1.94900929 -0.83972767 -0.33122012 + 3 C 6.0000 0.89722052 -2.94762239 0.13988592 + 4 C 6.0000 2.04188850 -2.20346533 -0.10896362 + 5 C 6.0000 0.47790748 3.45567060 -0.30586237 + 6 C 6.0000 -0.44835583 -0.94406510 -0.05514905 + 7 C 6.0000 0.71432826 -0.21757929 -0.30427098 + 8 O 8.0000 -2.80177968 -1.05070355 0.25261212 + 9 O 8.0000 0.51843058 1.87490463 1.51269783 + 10 O 8.0000 -1.91926761 0.94064999 -0.20423817 + 11 C 6.0000 -1.81245488 -0.38434029 0.01323819 + 12 C 6.0000 0.55282919 2.11527944 0.33356050 + 13 O 8.0000 0.68606329 1.13509813 -0.60660414 + 14 H 1.0000 -2.82093796 1.24866060 -0.13918587 + 15 H 1.0000 -1.22851820 -2.87179334 0.36088898 + 16 H 1.0000 2.81682234 -0.24662245 -0.53582950 + 17 H 1.0000 0.96333193 -4.00309433 0.31468989 + 18 H 1.0000 3.00254983 -2.68009621 -0.13174857 + 19 H 1.0000 -0.35621575 3.47336795 -0.99382644 + 20 H 1.0000 0.35773851 4.21613870 0.44862348 + 21 H 1.0000 1.37772897 3.64192710 -0.87755458 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.0783441454 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4120422462 0.5155770515 6.3516597136 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675439426062 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628732 -4.381062 0.312449 0.000418 -0.001089 -0.000428 + 2 C 3.683094 -1.586855 -0.625915 0.000480 -0.000191 0.000738 + 3 C 1.695501 -5.570199 0.264346 0.000320 0.000091 -0.000177 + 4 C 3.858610 -4.163946 -0.205911 -0.000148 -0.000607 0.000307 + 5 C 0.903114 6.530271 -0.577996 0.000146 0.000043 0.001193 + 6 C -0.847270 -1.784024 -0.104217 -0.000930 0.000959 -0.000682 + 7 C 1.349885 -0.411165 -0.574989 0.002090 0.002535 -0.000699 + 8 O -5.294596 -1.985542 0.477368 -0.000319 -0.000578 0.000866 + 9 O 0.979692 3.543056 2.858584 -0.000730 0.000286 -0.003401 + 10 O -3.626890 1.777571 -0.385954 0.001614 -0.001834 0.000652 + 11 C -3.425043 -0.726298 0.025017 -0.000282 0.002271 -0.001000 + 12 C 1.044696 3.997299 0.630338 0.002590 -0.001262 -0.000047 + 13 O 1.296472 2.145024 -1.146316 -0.004766 -0.000847 0.003406 + 14 H -5.330800 2.359626 -0.263023 -0.000349 0.000230 -0.000407 + 15 H -2.321563 -5.426903 0.681981 -0.000397 0.000156 0.000126 + 16 H 5.323022 -0.466049 -1.012571 -0.000036 0.000254 -0.000204 + 17 H 1.820433 -7.564751 0.594678 0.000053 -0.000219 0.000155 + 18 H 5.673996 -5.064647 -0.248969 0.000222 -0.000100 -0.000085 + 19 H -0.673150 6.563714 -1.878060 0.000165 -0.000292 -0.000229 + 20 H 0.676028 7.967347 0.847775 -0.000063 0.000326 0.000018 + 21 H 2.603530 6.882244 -1.658338 -0.000079 -0.000132 -0.000103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.95 | + ---------------------------------------- + | WALL | 0.07 | 12.96 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -644.67543943 -1.5D-04 0.00337 0.00063 0.03219 0.09307 184.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38179 0.00047 + 2 Stretch 1 6 1.39666 0.00097 + 3 Stretch 1 15 1.07098 0.00027 + 4 Stretch 2 4 1.38485 0.00079 + 5 Stretch 2 7 1.38283 0.00065 + 6 Stretch 2 16 1.07086 0.00015 + 7 Stretch 3 4 1.38779 0.00014 + 8 Stretch 3 17 1.07189 0.00024 + 9 Stretch 4 18 1.07264 0.00024 + 10 Stretch 5 12 1.48698 -0.00044 + 11 Stretch 5 19 1.08137 0.00001 + 12 Stretch 5 20 1.07796 0.00025 + 13 Stretch 5 21 1.08222 -0.00003 + 14 Stretch 6 7 1.39344 -0.00040 + 15 Stretch 6 11 1.47605 -0.00058 + 16 Stretch 7 13 1.38634 -0.00196 + 17 Stretch 8 11 1.21659 0.00075 + 18 Stretch 9 12 1.20388 -0.00337 + 19 Stretch 10 11 1.34696 -0.00172 + 20 Stretch 10 14 0.95505 0.00038 + 21 Stretch 12 13 1.36470 -0.00271 + 22 Bend 1 3 4 119.55617 -0.00004 + 23 Bend 1 3 17 120.02092 0.00004 + 24 Bend 1 6 7 118.17364 0.00014 + 25 Bend 1 6 11 116.25303 0.00079 + 26 Bend 2 4 3 120.09948 -0.00004 + 27 Bend 2 4 18 119.61929 0.00001 + 28 Bend 2 7 6 120.92543 0.00009 + 29 Bend 2 7 13 116.93228 0.00090 + 30 Bend 3 1 6 121.25817 -0.00009 + 31 Bend 3 1 15 120.83352 0.00022 + 32 Bend 3 4 18 120.28117 0.00003 + 33 Bend 4 2 7 119.98706 -0.00005 + 34 Bend 4 2 16 121.44839 0.00016 + 35 Bend 4 3 17 120.42262 0.00001 + 36 Bend 5 12 9 126.84971 -0.00006 + 37 Bend 5 12 13 110.86131 0.00051 + 38 Bend 6 1 15 117.90748 -0.00013 + 39 Bend 6 7 13 122.05129 -0.00098 + 40 Bend 6 11 8 123.56817 0.00028 + 41 Bend 6 11 10 116.02875 -0.00099 + 42 Bend 7 2 16 118.56167 -0.00010 + 43 Bend 7 6 11 125.56965 -0.00093 + 44 Bend 7 13 12 123.54207 0.00065 + 45 Bend 8 11 10 120.40283 0.00071 + 46 Bend 9 12 13 122.28542 -0.00045 + 47 Bend 11 10 14 112.40295 0.00018 + 48 Bend 12 5 19 109.09824 -0.00020 + 49 Bend 12 5 20 109.91117 0.00026 + 50 Bend 12 5 21 109.90148 -0.00009 + 51 Bend 19 5 20 110.34976 0.00005 + 52 Bend 19 5 21 107.60529 -0.00004 + 53 Bend 20 5 21 109.93855 -0.00000 + 54 Torsion 1 3 4 2 -0.06183 -0.00001 + 55 Torsion 1 3 4 18 -179.97662 0.00002 + 56 Torsion 1 6 7 2 -0.06182 -0.00004 + 57 Torsion 1 6 7 13 176.36244 0.00001 + 58 Torsion 1 6 11 8 0.38164 0.00020 + 59 Torsion 1 6 11 10 -179.79915 0.00002 + 60 Torsion 2 4 3 17 -179.86804 0.00003 + 61 Torsion 2 7 6 11 179.21163 -0.00010 + 62 Torsion 2 7 13 12 -103.49969 0.00041 + 63 Torsion 3 1 6 7 0.05130 0.00004 + 64 Torsion 3 1 6 11 -179.28974 0.00010 + 65 Torsion 3 4 2 7 0.05155 0.00001 + 66 Torsion 3 4 2 16 -179.32226 0.00006 + 67 Torsion 4 2 7 6 0.01131 0.00001 + 68 Torsion 4 2 7 13 -176.58951 0.00003 + 69 Torsion 4 3 1 6 0.00979 -0.00001 + 70 Torsion 4 3 1 15 -179.65178 0.00006 + 71 Torsion 5 12 13 7 -176.71922 -0.00049 + 72 Torsion 6 1 3 17 179.81679 -0.00005 + 73 Torsion 6 7 2 16 179.40308 -0.00003 + 74 Torsion 6 7 13 12 79.94070 0.00038 + 75 Torsion 6 11 10 14 -179.42423 -0.00009 + 76 Torsion 7 2 4 18 179.96690 -0.00002 + 77 Torsion 7 6 1 15 179.72247 -0.00003 + 78 Torsion 7 6 11 8 -178.90422 0.00026 + 79 Torsion 7 6 11 10 0.91498 0.00007 + 80 Torsion 7 13 12 9 3.92404 -0.00068 + 81 Torsion 8 11 10 14 0.40110 -0.00027 + 82 Torsion 9 12 5 19 -122.66522 -0.00005 + 83 Torsion 9 12 5 20 -1.54611 0.00006 + 84 Torsion 9 12 5 21 119.57575 0.00017 + 85 Torsion 11 6 1 15 0.38142 0.00003 + 86 Torsion 11 6 7 13 -4.36412 -0.00004 + 87 Torsion 13 7 2 16 2.80227 -0.00002 + 88 Torsion 13 12 5 19 58.01437 -0.00024 + 89 Torsion 13 12 5 20 179.13348 -0.00014 + 90 Torsion 13 12 5 21 -59.74466 -0.00003 + 91 Torsion 15 1 3 17 0.15522 0.00003 + 92 Torsion 16 2 4 18 0.59308 0.00003 + 93 Torsion 17 3 4 18 0.21717 0.00006 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 185.0s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 185.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.991D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6750403224 6.53D-02 1.04D-02 180.4 + 2 -644.6755511624 1.75D-03 4.15D-04 182.0 + 3 -644.6755517711 9.37D-06 2.84D-06 185.0 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675551771107 + One-electron energy = -2440.100027563218 + Two-electron energy = 1009.778158973086 + Nuclear repulsion energy = 785.646316819025 + + Time for solution = 13.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6233 + 2 -20.6207 + 3 -20.5697 + 4 -20.5688 + 5 -11.4230 + 6 -11.4150 + 7 -11.3414 + 8 -11.2775 + 9 -11.2689 + 10 -11.2661 + 11 -11.2573 + 12 -11.2545 + 13 -11.2460 + 14 -1.4976 + 15 -1.4875 + 16 -1.3912 + 17 -1.3818 + 18 -1.1914 + 19 -1.0731 + 20 -1.0643 + 21 -1.0223 + 22 -0.9251 + 23 -0.8781 + 24 -0.8364 + 25 -0.8044 + 26 -0.7348 + 27 -0.7176 + 28 -0.6997 + 29 -0.6933 + 30 -0.6749 + 31 -0.6680 + 32 -0.6469 + 33 -0.6358 + 34 -0.6258 + 35 -0.5909 + 36 -0.5854 + 37 -0.5775 + 38 -0.5614 + 39 -0.5378 + 40 -0.5222 + 41 -0.5199 + 42 -0.4859 + 43 -0.4709 + 44 -0.4631 + 45 -0.4546 + 46 -0.3656 + 47 -0.3542 + 48 0.0747 + 49 0.1277 + 50 0.1691 + 51 0.2130 + 52 0.2203 + 53 0.2332 + 54 0.2547 + 55 0.2848 + 56 0.2949 + 57 0.3135 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497596D+00 + MO Center= -1.3D+00, 5.3D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.317409 10 O s 83 0.281397 10 O s + 114 0.240204 13 O s 92 0.202704 11 C s + 65 0.196937 8 O s 69 0.192203 8 O s + 110 0.188007 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487488D+00 + MO Center= -2.7D-01, 1.0D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.330561 13 O s 110 0.275306 13 O s + 78 0.208359 9 O s 87 -0.208972 10 O s + 74 0.201877 9 O s 101 0.195650 12 C s + 83 -0.182929 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391245D+00 + MO Center= 5.4D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372817 9 O s 114 -0.370670 13 O s + 74 0.354209 9 O s 110 -0.270734 13 O s + 104 0.212780 12 C pz 73 -0.162130 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381782D+00 + MO Center= -2.3D+00, -1.9D-01, 5.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395676 8 O s 87 -0.380400 10 O s + 65 0.344565 8 O s 83 -0.300941 10 O s + 94 -0.182506 11 C py 64 -0.159932 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191447D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201588 6 C s 2 0.182910 1 C s + 56 0.176231 7 C s 11 0.171037 2 C s + 29 0.170844 4 C s 20 0.169622 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073124D+00 + MO Center= 5.8D-01, -9.9D-01, -9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.235518 4 C s 47 -0.234617 6 C s + 20 0.159690 3 C s 33 0.158716 4 C s + 51 -0.155184 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064261D+00 + MO Center= 5.8D-01, 5.0D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202358 1 C s 11 -0.191159 2 C s + 38 0.179113 5 C s 42 0.172438 5 C s + 56 -0.160016 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022253D+00 + MO Center= 6.2D-01, 1.1D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269462 5 C s 42 0.268505 5 C s + 20 -0.171874 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.251142D-01 + MO Center= -2.5D-01, -6.2D-01, -9.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219285 11 C s 29 0.188258 4 C s + 85 -0.160444 10 O py 33 0.158735 4 C s + 84 0.155373 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.781207D-01 + MO Center= 5.7D-01, -3.1D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.245529 13 O py 20 -0.170127 3 C s + 116 0.154206 13 O py 11 0.150296 2 C s + 49 -0.150430 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.364485D-01 + MO Center= -8.8D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213403 7 C px 85 -0.208250 10 O py + 48 -0.157251 6 C px 92 0.157002 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044156D-01 + MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188793 13 O py 58 0.181402 7 C py + 85 0.176522 10 O py 94 -0.161569 11 C py + 101 -0.154376 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.348473D-01 + MO Center= -4.3D-02, -7.9D-01, 5.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206498 11 C py 85 0.195131 10 O py + 13 0.171588 2 C py 22 -0.165198 3 C py + 48 -0.150447 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.175575D-01 + MO Center= -7.8D-01, -3.5D-01, 1.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269348 8 O s 84 0.232887 10 O px + 111 -0.184417 13 O px 66 -0.163603 8 O px + 67 -0.161070 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.997454D-01 + MO Center= 4.3D-01, 1.9D+00, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.246341 9 O py 103 0.233424 12 C py + 78 -0.205382 9 O s 77 -0.198514 9 O pz + 41 0.183860 5 C pz 101 0.176709 12 C s + 105 0.175271 12 C s 42 -0.170175 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.932740D-01 + MO Center= 2.5D-01, 7.8D-01, 4.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288376 13 O pz 78 -0.188959 9 O s + 77 -0.187857 9 O pz 117 0.187525 13 O pz + 103 -0.184250 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749323D-01 + MO Center= -1.1D-01, -4.4D-01, 3.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.208339 10 O px 57 0.178806 7 C px + 67 -0.161391 8 O py 69 0.161327 8 O s + 111 0.161470 13 O px 22 0.152123 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680189D-01 + MO Center= 3.4D-01, -5.6D-01, 9.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.203117 8 O px 30 -0.170046 4 C px + 31 0.169304 4 C py 111 -0.167416 13 O px + 22 0.159528 3 C py 51 -0.154931 6 C s + 94 -0.151059 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.469216D-01 + MO Center= -1.6D+00, 2.3D-01, -5.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399222 10 O pz 90 0.278181 10 O pz + 95 0.276346 11 C pz 68 0.228483 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.358269D-01 + MO Center= 2.7D-01, 1.0D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208342 1 C px 12 0.208572 2 C px + 39 0.176945 5 C px 57 -0.153980 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257868D-01 + MO Center= 6.5D-01, -6.3D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247296 1 C py 13 0.203298 2 C py + 12 0.186857 2 C px 49 -0.186838 6 C py + 122 0.181149 16 H s 120 -0.155689 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909277D-01 + MO Center= -9.0D-01, -8.0D-02, -4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284660 10 O px 66 0.260984 8 O px + 93 -0.183365 11 C px 88 0.182366 10 O px + 85 0.170735 10 O py 70 0.167550 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.854317D-01 + MO Center= 5.4D-01, 2.0D+00, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296511 9 O pz 41 0.280160 5 C pz + 113 0.248621 13 O pz 104 -0.214534 12 C pz + 117 0.186813 13 O pz 81 0.179131 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.775242D-01 + MO Center= 2.7D-01, 1.8D+00, -9.3D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.264747 5 C py 41 0.228091 5 C pz + 130 0.227698 20 H s 22 -0.174489 3 C py + 131 0.164266 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.613847D-01 + MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.297321 13 O px 39 0.277841 5 C px + 115 -0.213652 13 O px 21 0.201673 3 C px + 30 -0.188246 4 C px 3 -0.169139 1 C px + 43 0.169479 5 C px 128 -0.153732 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.378159D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.222408 4 C py 22 -0.207807 3 C py + 4 0.191879 1 C py 13 -0.187640 2 C py + 124 0.164880 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.221765D-01 + MO Center= 5.5D-01, -2.2D-01, 9.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228900 9 O px 30 -0.198078 4 C px + 57 -0.198497 7 C px 3 -0.185751 1 C px + 21 0.176891 3 C px 79 0.161197 9 O px + 12 0.156219 2 C px 39 -0.151970 5 C px + 102 0.150279 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.199327D-01 + MO Center= 3.6D-01, -8.4D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215563 13 O pz 86 0.194462 10 O pz + 5 -0.178448 1 C pz 117 0.173029 13 O pz + 32 -0.167614 4 C pz 90 0.159162 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.858547D-01 + MO Center= -1.5D+00, -2.3D-01, 9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.396576 8 O pz 86 -0.324016 10 O pz + 72 0.304411 8 O pz 90 -0.283443 10 O pz + 111 -0.160969 13 O px 95 0.156302 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.709489D-01 + MO Center= -6.0D-01, 5.1D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318497 13 O px 75 -0.314703 9 O px + 67 0.295983 8 O py 115 0.271727 13 O px + 79 -0.243700 9 O px 71 0.213220 8 O py + 86 -0.183703 10 O pz 51 0.172310 6 C s + 90 -0.154839 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.631056D-01 + MO Center= -1.2D+00, -1.8D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.352827 8 O py 66 -0.274100 8 O px + 71 0.254946 8 O py 52 -0.245216 6 C px + 75 0.222211 9 O px 70 -0.187185 8 O px + 85 0.183676 10 O py 89 0.184331 10 O py + 48 -0.177563 6 C px 111 -0.176379 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545802D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527609 9 O py 80 0.380534 9 O py + 114 0.186977 13 O s 117 0.184950 13 O pz + 113 0.179857 13 O pz 40 0.157051 5 C py + 42 -0.153414 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.655857D-01 + MO Center= 5.3D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322657 6 C pz 54 0.290884 6 C pz + 32 -0.285129 4 C pz 36 -0.235839 4 C pz + 14 -0.211772 2 C pz 5 0.182259 1 C pz + 18 -0.174216 2 C pz 68 -0.171739 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542207D-01 + MO Center= 8.1D-01, -1.5D+00, -9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296081 3 C pz 59 -0.294924 7 C pz + 27 0.252543 3 C pz 14 -0.243357 2 C pz + 5 0.231401 1 C pz 63 -0.216974 7 C pz + 18 -0.208942 2 C pz 9 0.194564 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.473544D-02 + MO Center= -9.6D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429113 4 C pz 54 0.381387 6 C pz + 9 -0.310193 1 C pz 63 -0.279183 7 C pz + 32 0.265295 4 C pz 72 -0.265678 8 O pz + 99 0.266290 11 C pz 95 0.264635 11 C pz + 50 0.218477 6 C pz 68 -0.214195 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.276857D-01 + MO Center= 7.9D-01, -1.5D+00, -6.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501397 1 C pz 18 0.488584 2 C pz + 27 -0.479877 3 C pz 63 -0.459861 7 C pz + 59 -0.304905 7 C pz 5 0.272176 1 C pz + 14 0.264345 2 C pz 23 -0.255853 3 C pz + 105 0.157339 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.691306D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.584038 12 C px 129 0.532378 19 H s + 133 -0.493647 21 H s 102 0.488302 12 C px + 79 -0.454916 9 O px 75 -0.339934 9 O px + 43 0.311558 5 C px 61 -0.297461 7 C px + 15 0.263499 2 C s 51 -0.247250 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130415D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.377485 14 H s 87 -0.851830 10 O s + 42 -0.648712 5 C s 129 0.515106 19 H s + 96 0.497103 11 C s 52 0.467688 6 C px + 88 0.453909 10 O px 60 -0.446128 7 C s + 133 0.368891 21 H s 125 0.362393 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.203168D-01 + MO Center= -4.8D-01, -1.1D+00, -1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600523 11 C pz 36 -0.533351 4 C pz + 95 0.430420 11 C pz 27 0.400850 3 C pz + 18 0.368565 2 C pz 72 -0.367328 8 O pz + 54 -0.334705 6 C pz 68 -0.250822 8 O pz + 32 -0.226154 4 C pz 90 -0.219257 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332358D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.188412 18 H s 33 -0.989740 4 C s + 125 0.950280 17 H s 123 0.911497 16 H s + 24 -0.821439 3 C s 15 -0.611523 2 C s + 42 0.602664 5 C s 121 0.534706 15 H s + 34 -0.500728 4 C px 119 -0.466302 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.547251D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361203 5 C s 133 -1.372638 21 H s + 131 -0.960423 20 H s 129 -0.932980 19 H s + 119 0.568488 14 H s 105 -0.526906 12 C s + 123 -0.490512 16 H s 16 0.363705 2 C px + 44 0.351098 5 C py 114 0.329226 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848420D-01 + MO Center= 1.1D+00, -1.1D+00, 4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.386020 17 H s 123 1.365070 16 H s + 24 1.296129 3 C s 131 -0.904587 20 H s + 15 -0.874045 2 C s 121 -0.833754 15 H s + 26 -0.656152 3 C py 16 -0.626679 2 C px + 17 -0.544282 2 C py 45 0.523306 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.949039D-01 + MO Center= 5.7D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.406295 20 H s 45 -1.028091 5 C pz + 129 -0.877802 19 H s 127 0.849797 18 H s + 33 -0.811072 4 C s 121 -0.797565 15 H s + 6 0.710739 1 C s 133 -0.629594 21 H s + 123 0.610808 16 H s 24 0.554532 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.135442D-01 + MO Center= 2.4D+00, -1.3D+00, -2.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.976113 18 H s 123 -1.587212 16 H s + 6 1.412056 1 C s 34 -1.415407 4 C px + 16 1.282314 2 C px 33 -0.875658 4 C s + 60 0.790139 7 C s 26 -0.646993 3 C py + 35 0.613828 4 C py 51 -0.605357 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.199279D-01 + MO Center= 2.6D-01, 5.0D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.240926 17 H s 121 1.143464 15 H s + 133 -1.052159 21 H s 26 -1.026102 3 C py + 43 1.031150 5 C px 129 0.962525 19 H s + 15 -0.868153 2 C s 7 0.798701 1 C px + 131 0.777397 20 H s 62 -0.687119 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.299987D-01 + MO Center= 2.0D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.429049 15 H s 129 -1.221222 19 H s + 125 -1.208647 17 H s 26 -1.144417 3 C py + 7 1.067129 1 C px 43 -1.066641 5 C px + 133 1.060750 21 H s 60 0.758566 7 C s + 51 -0.752686 6 C s 62 -0.752176 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.518510D-01 + MO Center= 3.5D-01, 4.7D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.754534 12 C s 44 1.089647 5 C py + 15 -0.900592 2 C s 114 -0.889773 13 O s + 121 0.790971 15 H s 131 -0.594483 20 H s + 60 0.532935 7 C s 8 0.527477 1 C py + 35 0.522122 4 C py 9 -0.495815 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.693782D-01 + MO Center= 3.5D-01, -1.0D+00, -3.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.692975 15 H s 8 0.660190 1 C py + 62 0.642054 7 C py 54 -0.620498 6 C pz + 15 -0.582965 2 C s 24 0.581965 3 C s + 114 -0.576457 13 O s 35 0.537072 4 C py + 96 -0.514649 11 C s 18 -0.462428 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066908D-01 + MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.157634 12 C s 42 1.994250 5 C s + 44 -1.630509 5 C py 107 -1.512723 12 C py + 45 1.003472 5 C pz 33 0.708013 4 C s + 96 -0.689695 11 C s 108 0.680249 12 C pz + 17 0.547397 2 C py 16 -0.421705 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212076D-01 + MO Center= 4.9D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.909642 7 C s 33 -1.783628 4 C s + 24 1.671986 3 C s 26 1.286679 3 C py + 34 1.154211 4 C px 51 -1.043669 6 C s + 15 -0.994891 2 C s 96 0.988924 11 C s + 69 -0.968405 8 O s 17 -0.955640 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.297686D-01 + MO Center= -8.1D-01, -3.7D-01, 5.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.156282 11 C s 6 1.608388 1 C s + 60 -1.305694 7 C s 52 1.081264 6 C px + 25 0.912104 3 C px 33 -0.894969 4 C s + 89 0.762695 10 O py 87 -0.758878 10 O s + 62 0.723107 7 C py 15 0.674871 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.578720D-01 + MO Center= -4.5D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.888542 11 C s 33 1.680239 4 C s + 6 -1.464522 1 C s 69 -1.348651 8 O s + 25 -1.284770 3 C px 97 -1.053187 11 C px + 34 -1.001386 4 C px 17 0.907848 2 C py + 53 -0.835009 6 C py 78 -0.806035 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.852587D-01 + MO Center= 1.8D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.716591 9 O s 60 1.702525 7 C s + 108 1.687927 12 C pz 96 -1.202026 11 C s + 105 1.109886 12 C s 33 -1.103533 4 C s + 42 1.035234 5 C s 107 -1.015813 12 C py + 8 -0.922522 1 C py 53 -0.855771 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.979676D-01 + MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.618397 3 C s 15 -2.149793 2 C s + 35 1.965877 4 C py 7 -1.599675 1 C px + 17 1.505436 2 C py 52 1.054111 6 C px + 33 1.016624 4 C s 26 0.965919 3 C py + 60 -0.895293 7 C s 6 -0.890397 1 C s + + Vector 68 Occ=0.000000D+00 E= 5.001411D-01 + MO Center= 3.5D-02, -4.8D-01, 1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.076135 6 C py 8 1.917597 1 C py + 15 1.655892 2 C s 6 1.493923 1 C s + 60 -1.459625 7 C s 97 -1.374890 11 C px + 108 1.277837 12 C pz 51 -1.180291 6 C s + 16 -1.097348 2 C px 78 -1.025063 9 O s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 11 0 5610 5610 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.94e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03668850 y = -0.02244132 z = 0.08682894 + + moments of inertia (a.u.) + ------------------ + 2443.725514303927 46.447388255145 50.971202907964 + 46.447388255145 1565.268058478052 -51.000115649444 + 50.971202907964 -51.000115649444 3639.479719864662 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.07 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.808058 0.000000 0.525464 + 1 0 1 0 0.262076 0.000000 0.594135 + 1 0 0 1 -0.890495 0.000000 6.364602 + + 2 2 0 0 -53.109724 0.000000 742.774671 + 2 1 1 0 -7.261621 0.000000 -36.175013 + 2 1 0 1 -0.173811 0.000000 -30.038718 + 2 0 2 0 -44.892394 0.000000 1264.843575 + 2 0 1 1 -3.581086 0.000000 13.396281 + 2 0 0 2 -62.326683 0.000000 97.533195 + + + Parallel integral file used 511 records with 0 large values + + Line search: + step= 1.00 grad=-2.0D-04 hess= 9.0D-05 energy= -644.675552 mode=downhill + new step= 1.12 predicted energy= -644.675553 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33203986 -2.31745197 0.16282248 + 2 C 6.0000 1.95339682 -0.84609896 -0.32818449 + 3 C 6.0000 0.89489211 -2.95099079 0.13640600 + 4 C 6.0000 2.04182383 -2.20980002 -0.10935578 + 5 C 6.0000 0.47361226 3.46020689 -0.31055190 + 6 C 6.0000 -0.44313349 -0.94279522 -0.05455632 + 7 C 6.0000 0.72122886 -0.21820333 -0.30329146 + 8 O 8.0000 -2.79684586 -1.05228859 0.24587975 + 9 O 8.0000 0.49596846 1.87872675 1.51020225 + 10 O 8.0000 -1.92006818 0.94659336 -0.18522682 + 11 C 6.0000 -1.80755957 -0.38245725 0.01862483 + 12 C 6.0000 0.54668672 2.11852913 0.32943348 + 13 O 8.0000 0.70745789 1.13710665 -0.61148310 + 14 H 1.0000 -2.82229357 1.24919385 -0.11328762 + 15 H 1.0000 -1.22936671 -2.86934436 0.35618651 + 16 H 1.0000 2.82404666 -0.25594096 -0.53033014 + 17 H 1.0000 0.95746950 -4.00735936 0.30775873 + 18 H 1.0000 3.00098210 -2.68956630 -0.13186085 + 19 H 1.0000 -0.34824123 3.47427788 -1.01418229 + 20 H 1.0000 0.33655584 4.21982322 0.44156300 + 21 H 1.0000 1.38103552 3.65206826 -0.86948202 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 785.5932639008 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5399563882 0.6045016086 6.3672859947 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 200.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 200.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.990D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755436692 8.18D-03 1.29D-03 194.5 + 2 -644.6755532448 3.54D-04 6.64D-05 196.7 + 3 -644.6755532506 5.80D-06 2.15D-06 198.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675553250602 + One-electron energy = -2439.995327410692 + Two-electron energy = 1009.726510259338 + Nuclear repulsion energy = 785.593263900751 + + Time for solution = 12.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6232 + 2 -20.6208 + 3 -20.5697 + 4 -20.5688 + 5 -11.4230 + 6 -11.4150 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2661 + 11 -11.2573 + 12 -11.2545 + 13 -11.2461 + 14 -1.4975 + 15 -1.4873 + 16 -1.3911 + 17 -1.3818 + 18 -1.1915 + 19 -1.0731 + 20 -1.0642 + 21 -1.0222 + 22 -0.9251 + 23 -0.8780 + 24 -0.8364 + 25 -0.8044 + 26 -0.7348 + 27 -0.7175 + 28 -0.6997 + 29 -0.6932 + 30 -0.6749 + 31 -0.6680 + 32 -0.6469 + 33 -0.6358 + 34 -0.6258 + 35 -0.5909 + 36 -0.5854 + 37 -0.5775 + 38 -0.5614 + 39 -0.5378 + 40 -0.5221 + 41 -0.5200 + 42 -0.4859 + 43 -0.4710 + 44 -0.4631 + 45 -0.4545 + 46 -0.3656 + 47 -0.3542 + 48 0.0747 + 49 0.1277 + 50 0.1690 + 51 0.2131 + 52 0.2203 + 53 0.2332 + 54 0.2547 + 55 0.2848 + 56 0.2949 + 57 0.3136 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497471D+00 + MO Center= -1.3D+00, 5.2D-01, 1.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.319450 10 O s 83 0.283156 10 O s + 114 0.236572 13 O s 92 0.204229 11 C s + 65 0.198761 8 O s 69 0.193900 8 O s + 110 0.184933 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487295D+00 + MO Center= -2.4D-01, 1.0D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.333155 13 O s 110 0.277282 13 O s + 78 0.209908 9 O s 87 -0.205292 10 O s + 74 0.203273 9 O s 101 0.196946 12 C s + 83 -0.179748 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391097D+00 + MO Center= 5.4D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372838 9 O s 114 -0.370796 13 O s + 74 0.354153 9 O s 110 -0.270852 13 O s + 104 0.212648 12 C pz 73 -0.162102 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381781D+00 + MO Center= -2.3D+00, -1.9D-01, 5.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395471 8 O s 87 -0.380716 10 O s + 65 0.344358 8 O s 83 -0.301226 10 O s + 94 -0.182561 11 C py 64 -0.159837 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191469D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201599 6 C s 2 0.182969 1 C s + 56 0.176146 7 C s 11 0.171017 2 C s + 29 0.170875 4 C s 20 0.169669 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073097D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.235759 4 C s 47 -0.235196 6 C s + 20 0.159214 3 C s 33 0.158886 4 C s + 51 -0.155565 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064228D+00 + MO Center= 5.8D-01, 5.4D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202177 1 C s 11 -0.190783 2 C s + 38 0.179447 5 C s 42 0.172829 5 C s + 56 -0.160602 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022246D+00 + MO Center= 6.2D-01, 1.1D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269599 5 C s 42 0.268710 5 C s + 20 -0.171744 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.250712D-01 + MO Center= -2.5D-01, -6.2D-01, -9.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219299 11 C s 29 0.188301 4 C s + 85 -0.160260 10 O py 33 0.158810 4 C s + 84 0.155343 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.779773D-01 + MO Center= 5.7D-01, -3.1D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.245177 13 O py 20 -0.170216 3 C s + 116 0.154006 13 O py 11 0.150273 2 C s + 49 -0.150619 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.364356D-01 + MO Center= -8.8D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213405 7 C px 85 -0.207948 10 O py + 48 -0.157472 6 C px 92 0.157027 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.043785D-01 + MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188963 13 O py 58 0.181266 7 C py + 85 0.176706 10 O py 94 -0.161667 11 C py + 101 -0.154625 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.348281D-01 + MO Center= -4.2D-02, -7.9D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206301 11 C py 85 0.195223 10 O py + 13 0.171514 2 C py 22 -0.165420 3 C py + 48 -0.150261 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.175316D-01 + MO Center= -7.8D-01, -3.6D-01, 1.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269465 8 O s 84 0.232889 10 O px + 111 -0.184178 13 O px 66 -0.164113 8 O px + 67 -0.161031 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.996863D-01 + MO Center= 4.2D-01, 1.8D+00, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.245977 9 O py 103 0.232921 12 C py + 78 -0.205643 9 O s 77 -0.198867 9 O pz + 41 0.183814 5 C pz 101 0.176617 12 C s + 105 0.174935 12 C s 42 -0.169558 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.931748D-01 + MO Center= 2.5D-01, 7.8D-01, 4.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288278 13 O pz 78 -0.187908 9 O s + 77 -0.186784 9 O pz 117 0.187414 13 O pz + 103 -0.184686 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749319D-01 + MO Center= -1.0D-01, -4.4D-01, 3.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.207975 10 O px 57 0.178915 7 C px + 67 -0.160831 8 O py 69 0.160487 8 O s + 111 0.160985 13 O px 22 0.152349 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.679810D-01 + MO Center= 3.4D-01, -5.6D-01, 9.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.203269 8 O px 30 -0.169431 4 C px + 31 0.169775 4 C py 111 -0.167979 13 O px + 22 0.159127 3 C py 51 -0.154878 6 C s + 94 -0.151294 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.468788D-01 + MO Center= -1.6D+00, 2.3D-01, -5.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399207 10 O pz 90 0.278177 10 O pz + 95 0.276479 11 C pz 68 0.228699 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.357815D-01 + MO Center= 2.7D-01, 1.0D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208395 1 C px 12 0.208688 2 C px + 39 0.176394 5 C px 57 -0.153781 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257690D-01 + MO Center= 6.5D-01, -6.3D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247140 1 C py 13 0.203220 2 C py + 12 0.186763 2 C px 49 -0.186873 6 C py + 122 0.181039 16 H s 120 -0.155565 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909454D-01 + MO Center= -9.0D-01, -8.1D-02, -4.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284250 10 O px 66 0.260832 8 O px + 88 0.182098 10 O px 93 -0.182990 11 C px + 85 0.170965 10 O py 70 0.167449 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.854075D-01 + MO Center= 5.3D-01, 2.0D+00, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296105 9 O pz 41 0.280645 5 C pz + 113 0.248178 13 O pz 104 -0.214234 12 C pz + 117 0.186492 13 O pz 81 0.178942 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.775460D-01 + MO Center= 2.7D-01, 1.8D+00, -9.3D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.264670 5 C py 41 0.227328 5 C pz + 130 0.227288 20 H s 22 -0.174765 3 C py + 131 0.163928 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.613528D-01 + MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.297753 13 O px 39 0.277878 5 C px + 115 -0.213979 13 O px 21 0.201492 3 C px + 30 -0.188046 4 C px 3 -0.168970 1 C px + 43 0.169514 5 C px 128 -0.154061 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.378172D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.222461 4 C py 22 -0.207797 3 C py + 4 0.191783 1 C py 13 -0.187741 2 C py + 124 0.164838 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.221263D-01 + MO Center= 5.5D-01, -2.2D-01, 9.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228469 9 O px 30 -0.197955 4 C px + 57 -0.198508 7 C px 3 -0.185670 1 C px + 21 0.176669 3 C px 79 0.160858 9 O px + 12 0.156246 2 C px 39 -0.151869 5 C px + 102 0.150137 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.199685D-01 + MO Center= 3.6D-01, -8.5D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215518 13 O pz 86 0.194301 10 O pz + 5 -0.178291 1 C pz 117 0.172995 13 O pz + 32 -0.167455 4 C pz 90 0.159005 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.859324D-01 + MO Center= -1.5D+00, -2.2D-01, 9.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.396159 8 O pz 86 -0.323686 10 O pz + 72 0.304090 8 O pz 90 -0.283152 10 O pz + 111 -0.162054 13 O px 95 0.156241 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.709915D-01 + MO Center= -6.0D-01, 5.1D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.317443 13 O px 75 -0.314285 9 O px + 67 0.295994 8 O py 115 0.270761 13 O px + 79 -0.243323 9 O px 71 0.213229 8 O py + 86 -0.184568 10 O pz 51 0.172416 6 C s + 90 -0.155544 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.631027D-01 + MO Center= -1.2D+00, -1.4D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.352576 8 O py 66 -0.273664 8 O px + 71 0.254771 8 O py 52 -0.244766 6 C px + 75 0.222604 9 O px 70 -0.186874 8 O px + 85 0.183829 10 O py 89 0.184456 10 O py + 48 -0.177134 6 C px 111 -0.175630 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545461D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527234 9 O py 80 0.380313 9 O py + 114 0.186621 13 O s 117 0.184531 13 O pz + 113 0.179412 13 O pz 40 0.156984 5 C py + 42 -0.153300 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656074D-01 + MO Center= 5.3D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322683 6 C pz 54 0.290926 6 C pz + 32 -0.285186 4 C pz 36 -0.235884 4 C pz + 14 -0.211729 2 C pz 5 0.182186 1 C pz + 18 -0.174174 2 C pz 68 -0.171808 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542303D-01 + MO Center= 8.1D-01, -1.5D+00, -9.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296047 3 C pz 59 -0.294893 7 C pz + 27 0.252503 3 C pz 14 -0.243418 2 C pz + 5 0.231495 1 C pz 63 -0.216986 7 C pz + 18 -0.208974 2 C pz 9 0.194642 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.472436D-02 + MO Center= -9.6D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429069 4 C pz 54 0.381469 6 C pz + 9 -0.309971 1 C pz 63 -0.279274 7 C pz + 32 0.265270 4 C pz 72 -0.265823 8 O pz + 99 0.266359 11 C pz 95 0.264723 11 C pz + 50 0.218456 6 C pz 68 -0.214296 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.276696D-01 + MO Center= 7.9D-01, -1.5D+00, -6.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501519 1 C pz 18 0.488698 2 C pz + 27 -0.479801 3 C pz 63 -0.459619 7 C pz + 59 -0.304704 7 C pz 5 0.272212 1 C pz + 14 0.264390 2 C pz 23 -0.255801 3 C pz + 105 0.157044 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.690492D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.583597 12 C px 129 0.531822 19 H s + 133 -0.493449 21 H s 102 0.488168 12 C px + 79 -0.454613 9 O px 75 -0.339778 9 O px + 43 0.311238 5 C px 61 -0.296987 7 C px + 15 0.263332 2 C s 51 -0.246671 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130889D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.377037 14 H s 87 -0.851939 10 O s + 42 -0.648174 5 C s 129 0.515008 19 H s + 96 0.497924 11 C s 52 0.467829 6 C px + 88 0.453805 10 O px 60 -0.446235 7 C s + 133 0.368047 21 H s 125 0.363599 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.202981D-01 + MO Center= -4.8D-01, -1.1D+00, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600683 11 C pz 36 -0.533369 4 C pz + 95 0.430544 11 C pz 27 0.400684 3 C pz + 18 0.368681 2 C pz 72 -0.367430 8 O pz + 54 -0.334782 6 C pz 68 -0.250891 8 O pz + 32 -0.226145 4 C pz 90 -0.219285 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332197D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.187598 18 H s 33 -0.988731 4 C s + 125 0.949459 17 H s 123 0.910052 16 H s + 24 -0.821542 3 C s 15 -0.610749 2 C s + 42 0.606429 5 C s 121 0.534597 15 H s + 34 -0.500684 4 C px 119 -0.467293 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.547238D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360904 5 C s 133 -1.371693 21 H s + 131 -0.960609 20 H s 129 -0.933234 19 H s + 119 0.569034 14 H s 105 -0.526244 12 C s + 123 -0.489619 16 H s 16 0.362424 2 C px + 44 0.351126 5 C py 114 0.329097 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848382D-01 + MO Center= 1.1D+00, -1.1D+00, 4.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.386521 17 H s 123 1.362895 16 H s + 24 1.295101 3 C s 131 -0.905283 20 H s + 15 -0.872786 2 C s 121 -0.832072 15 H s + 26 -0.656960 3 C py 16 -0.625607 2 C px + 17 -0.543329 2 C py 45 0.525322 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.948617D-01 + MO Center= 5.7D-01, 1.5D+00, -5.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402349 20 H s 45 -1.026496 5 C pz + 129 -0.877989 19 H s 127 0.850341 18 H s + 33 -0.812309 4 C s 121 -0.799625 15 H s + 6 0.711487 1 C s 133 -0.628673 21 H s + 123 0.614722 16 H s 24 0.557001 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.135584D-01 + MO Center= 2.4D+00, -1.3D+00, -2.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.974187 18 H s 123 -1.587173 16 H s + 6 1.413141 1 C s 34 -1.412901 4 C px + 16 1.279121 2 C px 33 -0.876113 4 C s + 60 0.786694 7 C s 26 -0.641557 3 C py + 35 0.612991 4 C py 51 -0.603791 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.199002D-01 + MO Center= 2.6D-01, 5.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.240048 17 H s 121 1.136785 15 H s + 133 -1.054504 21 H s 43 1.034677 5 C px + 26 -1.026800 3 C py 129 0.966248 19 H s + 15 -0.863242 2 C s 7 0.796574 1 C px + 131 0.778416 20 H s 62 -0.688474 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.299602D-01 + MO Center= 2.0D-01, 2.6D-01, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.428444 15 H s 129 -1.219745 19 H s + 125 -1.210311 17 H s 26 -1.145890 3 C py + 7 1.067787 1 C px 43 -1.064120 5 C px + 133 1.058895 21 H s 60 0.760734 7 C s + 51 -0.753654 6 C s 62 -0.754055 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.517923D-01 + MO Center= 3.5D-01, 4.8D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.754892 12 C s 44 1.091051 5 C py + 15 -0.903423 2 C s 114 -0.889775 13 O s + 121 0.796784 15 H s 131 -0.596793 20 H s + 60 0.535042 7 C s 8 0.530366 1 C py + 35 0.523875 4 C py 9 -0.494566 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.692729D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.694169 15 H s 8 0.659839 1 C py + 62 0.638990 7 C py 54 -0.620880 6 C pz + 15 -0.581831 2 C s 24 0.580833 3 C s + 114 -0.572269 13 O s 35 0.534507 4 C py + 96 -0.511502 11 C s 18 -0.462845 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066385D-01 + MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.158086 12 C s 42 1.991363 5 C s + 44 -1.629129 5 C py 107 -1.510857 12 C py + 45 1.003788 5 C pz 33 0.706352 4 C s + 96 -0.693138 11 C s 108 0.677895 12 C pz + 17 0.545401 2 C py 16 -0.420451 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211880D-01 + MO Center= 4.8D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.908960 7 C s 33 -1.785139 4 C s + 24 1.669965 3 C s 26 1.285468 3 C py + 34 1.153337 4 C px 51 -1.044542 6 C s + 15 -0.994045 2 C s 96 0.994873 11 C s + 69 -0.969185 8 O s 17 -0.956670 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.296762D-01 + MO Center= -8.1D-01, -3.7D-01, 5.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.152449 11 C s 6 1.608188 1 C s + 60 -1.309213 7 C s 52 1.082507 6 C px + 25 0.910364 3 C px 33 -0.891901 4 C s + 89 0.762557 10 O py 87 -0.758134 10 O s + 62 0.725038 7 C py 15 0.674513 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.579017D-01 + MO Center= -4.5D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.888888 11 C s 33 1.680388 4 C s + 6 -1.463324 1 C s 69 -1.347540 8 O s + 25 -1.283554 3 C px 97 -1.051942 11 C px + 34 -1.002421 4 C px 17 0.907451 2 C py + 53 -0.835019 6 C py 78 -0.806810 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.852290D-01 + MO Center= 1.8D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.708781 9 O s 60 1.700211 7 C s + 108 1.677082 12 C pz 96 -1.201952 11 C s + 33 -1.107521 4 C s 105 1.107182 12 C s + 42 1.034759 5 C s 107 -1.019978 12 C py + 8 -0.925297 1 C py 53 -0.854644 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.979366D-01 + MO Center= 1.1D+00, -1.4D+00, 1.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.619156 3 C s 15 -2.150891 2 C s + 35 1.964432 4 C py 7 -1.598656 1 C px + 17 1.501409 2 C py 52 1.049726 6 C px + 33 1.012446 4 C s 26 0.968229 3 C py + 6 -0.895226 1 C s 60 -0.886130 7 C s + + Vector 68 Occ=0.000000D+00 E= 5.000871D-01 + MO Center= 3.6D-02, -4.7D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.069062 6 C py 8 1.911755 1 C py + 15 1.656332 2 C s 6 1.488690 1 C s + 60 -1.449337 7 C s 97 -1.373640 11 C px + 108 1.284836 12 C pz 51 -1.176553 6 C s + 16 -1.094585 2 C px 78 -1.031455 9 O s + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 10 0 5100 5100 + data(b): 2.68e+08 5.24e+06 0.00e+00 2.67e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03651307 y = -0.02231965 z = 0.08685914 + + moments of inertia (a.u.) + ------------------ + 2444.367819551153 46.955136402327 51.507810161676 + 46.955136402327 1565.014803204966 -51.064769781013 + 51.507810161676 -51.064769781013 3640.071593019393 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.07 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.807879 0.000000 0.539956 + 1 0 1 0 0.261381 0.000000 0.604502 + 1 0 0 1 -0.888789 0.000000 6.367286 + + 2 2 0 0 -53.109713 0.000000 742.701066 + 2 1 1 0 -7.258183 0.000000 -36.443832 + 2 1 0 1 -0.174312 0.000000 -30.319403 + 2 0 2 0 -44.888524 0.000000 1265.251681 + 2 0 1 1 -3.581892 0.000000 13.429350 + 2 0 0 2 -62.324051 0.000000 97.483130 + + + Parallel integral file used 511 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627464 -4.379349 0.307690 0.000570 -0.000442 -0.000518 + 2 C 3.691385 -1.598895 -0.620179 0.000184 -0.001084 0.001151 + 3 C 1.691101 -5.576564 0.257770 -0.000014 0.000459 -0.000125 + 4 C 3.858488 -4.175917 -0.206652 -0.000471 0.000045 0.000052 + 5 C 0.894997 6.538843 -0.586858 -0.000002 0.000967 0.002241 + 6 C -0.837401 -1.781625 -0.103097 -0.000006 -0.001309 -0.000702 + 7 C 1.362925 -0.412344 -0.573138 0.000732 0.001403 -0.000015 + 8 O -5.285272 -1.988537 0.464645 0.000088 -0.000117 0.000269 + 9 O 0.937244 3.550279 2.853868 -0.000850 0.000009 0.001245 + 10 O -3.628403 1.788802 -0.350028 -0.000806 0.000278 0.000618 + 11 C -3.415792 -0.722739 0.035196 0.000218 0.000569 0.000333 + 12 C 1.033088 4.003440 0.622539 0.001833 -0.000242 -0.001975 + 13 O 1.336902 2.148820 -1.155536 -0.001985 -0.000410 -0.000642 + 14 H -5.333362 2.360634 -0.214083 0.000314 -0.000052 -0.000381 + 15 H -2.323166 -5.422275 0.673095 -0.000385 -0.000095 0.000094 + 16 H 5.336674 -0.483658 -1.002179 0.000166 0.000279 -0.000167 + 17 H 1.809355 -7.572811 0.581580 0.000098 -0.000315 0.000128 + 18 H 5.671034 -5.082543 -0.249181 0.000219 -0.000169 -0.000061 + 19 H -0.658081 6.565433 -1.916527 0.000112 -0.000107 -0.000764 + 20 H 0.635998 7.974310 0.834433 -0.000082 0.000359 -0.000158 + 21 H 2.609779 6.901408 -1.643083 0.000068 -0.000026 -0.000623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.69 | + ---------------------------------------- + | WALL | 0.07 | 12.69 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -644.67555325 -1.1D-04 0.00125 0.00031 0.01540 0.04937 228.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38110 -0.00012 + 2 Stretch 1 6 1.39616 0.00038 + 3 Stretch 1 15 1.07106 0.00039 + 4 Stretch 2 4 1.38397 0.00007 + 5 Stretch 2 7 1.38315 0.00062 + 6 Stretch 2 16 1.07106 0.00032 + 7 Stretch 3 4 1.38752 -0.00017 + 8 Stretch 3 17 1.07200 0.00034 + 9 Stretch 4 18 1.07269 0.00027 + 10 Stretch 5 12 1.48829 0.00077 + 11 Stretch 5 19 1.08201 0.00041 + 12 Stretch 5 20 1.07772 0.00015 + 13 Stretch 5 21 1.08288 0.00037 + 14 Stretch 6 7 1.39379 0.00058 + 15 Stretch 6 11 1.47682 0.00047 + 16 Stretch 7 13 1.38998 0.00070 + 17 Stretch 8 11 1.21614 0.00004 + 18 Stretch 9 12 1.20594 0.00125 + 19 Stretch 10 11 1.34929 0.00023 + 20 Stretch 10 14 0.95433 -0.00034 + 21 Stretch 12 13 1.36907 0.00054 + 22 Bend 1 3 4 119.51696 0.00016 + 23 Bend 1 3 17 120.05503 -0.00004 + 24 Bend 1 6 7 118.24071 0.00000 + 25 Bend 1 6 11 116.06413 -0.00010 + 26 Bend 2 4 3 120.10257 0.00022 + 27 Bend 2 4 18 119.63789 -0.00009 + 28 Bend 2 7 6 120.75805 -0.00068 + 29 Bend 2 7 13 116.58167 0.00014 + 30 Bend 3 1 6 121.28966 0.00013 + 31 Bend 3 1 15 120.75437 -0.00000 + 32 Bend 3 4 18 120.25951 -0.00013 + 33 Bend 4 2 7 120.09155 0.00017 + 34 Bend 4 2 16 121.38817 -0.00001 + 35 Bend 4 3 17 120.42777 -0.00012 + 36 Bend 5 12 9 126.74348 -0.00048 + 37 Bend 5 12 13 110.88328 0.00056 + 38 Bend 6 1 15 117.95538 -0.00013 + 39 Bend 6 7 13 122.56112 0.00054 + 40 Bend 6 11 8 123.49292 -0.00032 + 41 Bend 6 11 10 116.31344 0.00044 + 42 Bend 7 2 16 118.51656 -0.00017 + 43 Bend 7 6 11 125.69071 0.00009 + 44 Bend 7 13 12 123.21298 0.00037 + 45 Bend 8 11 10 120.19356 -0.00012 + 46 Bend 9 12 13 122.36508 -0.00007 + 47 Bend 11 10 14 112.31916 0.00011 + 48 Bend 12 5 19 109.18720 -0.00004 + 49 Bend 12 5 20 109.97132 0.00037 + 50 Bend 12 5 21 109.90918 -0.00002 + 51 Bend 19 5 20 110.36922 -0.00002 + 52 Bend 19 5 21 107.36966 -0.00028 + 53 Bend 20 5 21 109.99244 -0.00003 + 54 Torsion 1 3 4 2 -0.10397 -0.00004 + 55 Torsion 1 3 4 18 179.95652 -0.00000 + 56 Torsion 1 6 7 2 -0.25606 -0.00016 + 57 Torsion 1 6 7 13 175.99843 -0.00020 + 58 Torsion 1 6 11 8 -0.36726 -0.00003 + 59 Torsion 1 6 11 10 179.73611 -0.00011 + 60 Torsion 2 4 3 17 -179.92629 0.00002 + 61 Torsion 2 7 6 11 178.94381 -0.00030 + 62 Torsion 2 7 13 12 -105.28944 0.00004 + 63 Torsion 3 1 6 7 0.11314 0.00009 + 64 Torsion 3 1 6 11 -179.16344 0.00022 + 65 Torsion 3 4 2 7 -0.03758 -0.00003 + 66 Torsion 3 4 2 16 -179.32499 0.00009 + 67 Torsion 4 2 7 6 0.22126 0.00013 + 68 Torsion 4 2 7 13 -176.24912 0.00015 + 69 Torsion 4 3 1 6 0.06487 0.00001 + 70 Torsion 4 3 1 15 -179.65018 0.00010 + 71 Torsion 5 12 13 7 -175.79774 -0.00053 + 72 Torsion 6 1 3 17 179.88786 -0.00005 + 73 Torsion 6 7 2 16 179.52896 0.00002 + 74 Torsion 6 7 13 12 78.30945 0.00011 + 75 Torsion 6 11 10 14 -179.20911 -0.00011 + 76 Torsion 7 2 4 18 179.90230 -0.00006 + 77 Torsion 7 6 1 15 179.83591 -0.00000 + 78 Torsion 7 6 11 8 -179.58257 0.00010 + 79 Torsion 7 6 11 10 0.52080 0.00002 + 80 Torsion 7 13 12 9 5.17646 -0.00067 + 81 Torsion 8 11 10 14 0.89063 -0.00019 + 82 Torsion 9 12 5 19 -122.87090 -0.00015 + 83 Torsion 9 12 5 20 -1.63378 0.00004 + 84 Torsion 9 12 5 21 119.59867 0.00022 + 85 Torsion 11 6 1 15 0.55933 0.00012 + 86 Torsion 11 6 7 13 -4.80171 -0.00034 + 87 Torsion 13 7 2 16 3.05859 0.00004 + 88 Torsion 13 12 5 19 58.15599 -0.00030 + 89 Torsion 13 12 5 20 179.39311 -0.00011 + 90 Torsion 13 12 5 21 -59.37444 0.00007 + 91 Torsion 15 1 3 17 0.17281 0.00005 + 92 Torsion 16 2 4 18 0.61489 0.00005 + 93 Torsion 17 3 4 18 0.13420 0.00005 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 228.4s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 228.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.993D+06 #integrals = 2.234D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6754487808 3.73D-02 4.23D-03 220.3 + 2 -644.6756143065 1.10D-03 4.97D-04 221.9 + 3 -644.6756146190 5.80D-06 1.31D-06 224.6 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675614618952 + One-electron energy = -2441.006043418447 + Two-electron energy = 1010.228258516774 + Nuclear repulsion energy = 786.102170282722 + + Time for solution = 13.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6235 + 2 -20.6204 + 3 -20.5701 + 4 -20.5691 + 5 -11.4232 + 6 -11.4148 + 7 -11.3411 + 8 -11.2774 + 9 -11.2687 + 10 -11.2661 + 11 -11.2570 + 12 -11.2544 + 13 -11.2456 + 14 -1.4976 + 15 -1.4873 + 16 -1.3915 + 17 -1.3821 + 18 -1.1917 + 19 -1.0733 + 20 -1.0644 + 21 -1.0222 + 22 -0.9252 + 23 -0.8775 + 24 -0.8366 + 25 -0.8042 + 26 -0.7348 + 27 -0.7180 + 28 -0.6996 + 29 -0.6933 + 30 -0.6750 + 31 -0.6680 + 32 -0.6471 + 33 -0.6360 + 34 -0.6260 + 35 -0.5912 + 36 -0.5857 + 37 -0.5771 + 38 -0.5614 + 39 -0.5378 + 40 -0.5224 + 41 -0.5201 + 42 -0.4864 + 43 -0.4713 + 44 -0.4635 + 45 -0.4546 + 46 -0.3658 + 47 -0.3542 + 48 0.0746 + 49 0.1278 + 50 0.1693 + 51 0.2128 + 52 0.2202 + 53 0.2333 + 54 0.2554 + 55 0.2850 + 56 0.2952 + 57 0.3137 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497640D+00 + MO Center= -1.3D+00, 5.2D-01, 1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320538 10 O s 83 0.284041 10 O s + 114 0.233079 13 O s 92 0.205275 11 C s + 65 0.200311 8 O s 69 0.195457 8 O s + 110 0.182001 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487322D+00 + MO Center= -2.2D-01, 1.0D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.332885 13 O s 110 0.277046 13 O s + 78 0.212533 9 O s 74 0.206018 9 O s + 87 -0.202329 10 O s 101 0.198353 12 C s + 83 -0.177203 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391472D+00 + MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371220 9 O s 114 -0.372941 13 O s + 74 0.352715 9 O s 110 -0.272550 13 O s + 104 0.212662 12 C pz 73 -0.161444 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382092D+00 + MO Center= -2.3D+00, -1.8D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394796 8 O s 87 -0.381488 10 O s + 65 0.343749 8 O s 83 -0.301826 10 O s + 94 -0.181908 11 C py 64 -0.159552 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191722D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202019 6 C s 2 0.183076 1 C s + 56 0.176220 7 C s 11 0.170916 2 C s + 29 0.170540 4 C s 20 0.169333 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073256D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236887 4 C s 47 -0.237453 6 C s + 33 0.159784 4 C s 20 0.156280 3 C s + 51 -0.156996 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064402D+00 + MO Center= 5.8D-01, 8.8D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200875 1 C s 11 -0.187932 2 C s + 38 0.182039 5 C s 42 0.175045 5 C s + 56 -0.163165 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022206D+00 + MO Center= 6.1D-01, 1.0D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269218 5 C s 42 0.268071 5 C s + 20 -0.172203 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.251687D-01 + MO Center= -2.4D-01, -6.2D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219343 11 C s 29 0.188739 4 C s + 85 -0.160707 10 O py 33 0.159273 4 C s + 84 0.154614 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775198D-01 + MO Center= 5.7D-01, -3.3D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243723 13 O py 20 -0.170710 3 C s + 116 0.152932 13 O py 49 -0.151257 6 C py + 11 0.150305 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.366265D-01 + MO Center= -8.1D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213750 7 C px 85 -0.207514 10 O py + 48 -0.158691 6 C px 92 0.157267 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.042153D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.189397 13 O py 58 0.180804 7 C py + 85 0.177974 10 O py 94 -0.162353 11 C py + 101 -0.155307 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347943D-01 + MO Center= -4.2D-02, -7.8D-01, 5.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206597 11 C py 85 0.196571 10 O py + 13 0.170805 2 C py 22 -0.165692 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.179607D-01 + MO Center= -7.9D-01, -3.5D-01, 7.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270041 8 O s 84 0.234687 10 O px + 111 -0.183958 13 O px 66 -0.165825 8 O px + 67 -0.159772 8 O py 88 0.150145 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.996471D-01 + MO Center= 4.2D-01, 1.8D+00, 4.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244981 9 O py 103 0.228495 12 C py + 78 -0.209106 9 O s 77 -0.202173 9 O pz + 41 0.183517 5 C pz 101 0.177185 12 C s + 105 0.173321 12 C s 42 -0.166945 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933221D-01 + MO Center= 2.6D-01, 7.8D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288089 13 O pz 103 -0.188335 12 C py + 117 0.186829 13 O pz 77 -0.182817 9 O pz + 78 -0.183343 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.750387D-01 + MO Center= -7.0D-02, -4.3D-01, 4.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.206461 10 O px 57 0.179403 7 C px + 67 -0.158364 8 O py 69 0.157600 8 O s + 111 0.158193 13 O px 22 0.153507 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680079D-01 + MO Center= 3.1D-01, -5.4D-01, 8.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.206171 8 O px 31 0.170485 4 C py + 111 -0.170185 13 O px 30 -0.166064 4 C px + 22 0.157430 3 C py 51 -0.154955 6 C s + 94 -0.151251 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.471464D-01 + MO Center= -1.6D+00, 2.4D-01, -6.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398456 10 O pz 90 0.277731 10 O pz + 95 0.275543 11 C pz 68 0.228754 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360050D-01 + MO Center= 2.6D-01, 6.4D-02, -3.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209671 1 C px 12 0.210156 2 C px + 39 0.172653 5 C px 57 -0.152684 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.259760D-01 + MO Center= 6.4D-01, -6.0D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246800 1 C py 13 0.203365 2 C py + 49 -0.188107 6 C py 12 0.184977 2 C px + 122 0.179833 16 H s 120 -0.154578 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.912353D-01 + MO Center= -9.0D-01, -7.3D-02, -4.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.285627 10 O px 66 0.262195 8 O px + 88 0.183342 10 O px 93 -0.183457 11 C px + 85 0.170132 10 O py 70 0.168246 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.856723D-01 + MO Center= 5.3D-01, 2.0D+00, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296416 9 O pz 41 0.277382 5 C pz + 113 0.250777 13 O pz 104 -0.215047 12 C pz + 117 0.188322 13 O pz 81 0.179037 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.770775D-01 + MO Center= 2.8D-01, 1.8D+00, -8.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265033 5 C py 41 0.231739 5 C pz + 130 0.230337 20 H s 22 -0.176108 3 C py + 131 0.166560 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.614467D-01 + MO Center= 7.6D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.297988 13 O px 39 0.279198 5 C px + 115 -0.213923 13 O px 21 0.201158 3 C px + 30 -0.187469 4 C px 43 0.170478 5 C px + 3 -0.168786 1 C px 128 -0.155168 19 H s + 132 0.150294 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.377834D-01 + MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221419 4 C py 22 -0.204667 3 C py + 4 0.189881 1 C py 13 -0.186160 2 C py + 124 0.162836 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223938D-01 + MO Center= 5.6D-01, -2.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.230615 9 O px 30 -0.201284 4 C px + 57 -0.200686 7 C px 3 -0.187789 1 C px + 21 0.182009 3 C px 79 0.162619 9 O px + 12 0.159255 2 C px 39 -0.151962 5 C px + 102 0.150040 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.200925D-01 + MO Center= 3.7D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217179 13 O pz 86 0.195789 10 O pz + 5 -0.179397 1 C pz 117 0.173980 13 O pz + 32 -0.168677 4 C pz 90 0.159974 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.864214D-01 + MO Center= -1.5D+00, -2.1D-01, 8.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395429 8 O pz 86 -0.322483 10 O pz + 72 0.303427 8 O pz 90 -0.282117 10 O pz + 111 -0.165127 13 O px 95 0.156165 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.712941D-01 + MO Center= -5.9D-01, 5.1D-01, 2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318451 13 O px 75 -0.313846 9 O px + 67 0.294121 8 O py 115 0.271177 13 O px + 79 -0.242906 9 O px 71 0.211878 8 O py + 86 -0.186265 10 O pz 51 0.172078 6 C s + 90 -0.157124 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.634987D-01 + MO Center= -1.3D+00, -2.9D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356426 8 O py 66 -0.272941 8 O px + 71 0.257426 8 O py 52 -0.245632 6 C px + 75 0.220828 9 O px 70 -0.186148 8 O px + 85 0.185541 10 O py 89 0.186252 10 O py + 48 -0.177000 6 C px 111 -0.172519 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545848D-01 + MO Center= 3.0D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526951 9 O py 80 0.380386 9 O py + 114 0.186734 13 O s 117 0.185450 13 O pz + 113 0.180360 13 O pz 40 0.158458 5 C py + 42 -0.152924 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657829D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322167 6 C pz 54 0.290550 6 C pz + 32 -0.284874 4 C pz 36 -0.235593 4 C pz + 14 -0.213208 2 C pz 5 0.183152 1 C pz + 18 -0.175340 2 C pz 68 -0.171598 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542104D-01 + MO Center= 8.1D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296574 3 C pz 59 -0.295161 7 C pz + 27 0.252999 3 C pz 14 -0.242100 2 C pz + 5 0.230552 1 C pz 63 -0.217081 7 C pz + 18 -0.207784 2 C pz 9 0.194028 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.463602D-02 + MO Center= -9.5D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.428440 4 C pz 54 0.381226 6 C pz + 9 -0.310001 1 C pz 63 -0.278940 7 C pz + 72 -0.266393 8 O pz 99 0.266776 11 C pz + 32 0.265065 4 C pz 95 0.265359 11 C pz + 50 0.217850 6 C pz 68 -0.214716 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278203D-01 + MO Center= 7.9D-01, -1.5D+00, -6.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502202 1 C pz 18 0.488904 2 C pz + 27 -0.480130 3 C pz 63 -0.459715 7 C pz + 59 -0.304371 7 C pz 5 0.272347 1 C pz + 14 0.264211 2 C pz 23 -0.255748 3 C pz + 105 0.155159 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.693084D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.582237 12 C px 129 0.532578 19 H s + 133 -0.495850 21 H s 102 0.487853 12 C px + 79 -0.453963 9 O px 75 -0.339306 9 O px + 43 0.313061 5 C px 61 -0.295114 7 C px + 15 0.263432 2 C s 51 -0.246961 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.127757D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.379313 14 H s 87 -0.852994 10 O s + 42 -0.654227 5 C s 129 0.524608 19 H s + 96 0.497757 11 C s 52 0.469287 6 C px + 88 0.453811 10 O px 60 -0.444431 7 C s + 133 0.367541 21 H s 33 -0.353050 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201837D-01 + MO Center= -4.7D-01, -1.1D+00, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600584 11 C pz 36 -0.533156 4 C pz + 95 0.430531 11 C pz 27 0.399606 3 C pz + 18 0.369580 2 C pz 72 -0.367281 8 O pz + 54 -0.334553 6 C pz 68 -0.250836 8 O pz + 32 -0.226115 4 C pz 90 -0.218851 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333070D-01 + MO Center= 1.5D+00, -1.7D+00, -8.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.191040 18 H s 33 -0.993517 4 C s + 125 0.954333 17 H s 123 0.913077 16 H s + 24 -0.824891 3 C s 15 -0.612289 2 C s + 42 0.600996 5 C s 121 0.540111 15 H s + 34 -0.500515 4 C px 6 -0.465438 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.553716D-01 + MO Center= 3.9D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361015 5 C s 133 -1.372830 21 H s + 131 -0.967097 20 H s 129 -0.926281 19 H s + 119 0.572390 14 H s 105 -0.524070 12 C s + 123 -0.485287 16 H s 16 0.359510 2 C px + 44 0.356082 5 C py 114 0.326724 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.850357D-01 + MO Center= 1.1D+00, -1.2D+00, 4.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.390920 17 H s 123 1.373690 16 H s + 24 1.305623 3 C s 15 -0.882044 2 C s + 131 -0.881721 20 H s 121 -0.850320 15 H s + 26 -0.657737 3 C py 16 -0.628698 2 C px + 17 -0.549526 2 C py 7 -0.525358 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.951654D-01 + MO Center= 5.6D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.416265 20 H s 45 -1.031262 5 C pz + 129 -0.869651 19 H s 127 0.856331 18 H s + 33 -0.810699 4 C s 121 -0.792477 15 H s + 6 0.711521 1 C s 133 -0.643396 21 H s + 123 0.585374 16 H s 24 0.533463 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.137496D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.964689 18 H s 123 -1.600187 16 H s + 6 1.419943 1 C s 34 -1.402360 4 C px + 16 1.271711 2 C px 33 -0.874759 4 C s + 60 0.774038 7 C s 26 -0.614201 3 C py + 35 0.608515 4 C py 51 -0.599498 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201573D-01 + MO Center= 2.6D-01, 3.7D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.288251 17 H s 121 -1.157035 15 H s + 26 1.079722 3 C py 43 -1.017668 5 C px + 133 1.022410 21 H s 129 -0.958625 19 H s + 15 0.859729 2 C s 7 -0.825835 1 C px + 131 -0.763681 20 H s 62 0.729126 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.302674D-01 + MO Center= 1.8D-01, 3.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.408211 15 H s 129 -1.254788 19 H s + 125 -1.181107 17 H s 26 -1.116735 3 C py + 43 -1.092395 5 C px 133 1.080469 21 H s + 7 1.047687 1 C px 60 0.756279 7 C s + 51 -0.743945 6 C s 62 -0.729120 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.520651D-01 + MO Center= 3.5D-01, 4.7D-01, -1.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.752402 12 C s 44 1.085382 5 C py + 15 -0.893090 2 C s 114 -0.888239 13 O s + 121 0.790651 15 H s 131 -0.584879 20 H s + 8 0.526858 1 C py 35 0.519784 4 C py + 60 0.516203 7 C s 9 -0.497295 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.697281D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.689913 15 H s 8 0.663222 1 C py + 62 0.645168 7 C py 54 -0.621830 6 C pz + 24 0.589031 3 C s 15 -0.582499 2 C s + 114 -0.579374 13 O s 35 0.535011 4 C py + 96 -0.510148 11 C s 18 -0.461072 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.067799D-01 + MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.165268 12 C s 42 1.995046 5 C s + 44 -1.629578 5 C py 107 -1.508142 12 C py + 45 1.008254 5 C pz 33 0.709092 4 C s + 96 -0.685736 11 C s 108 0.685434 12 C pz + 17 0.545866 2 C py 16 -0.428791 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211908D-01 + MO Center= 4.6D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.884987 7 C s 33 -1.776421 4 C s + 24 1.671500 3 C s 26 1.281902 3 C py + 34 1.151471 4 C px 51 -1.033356 6 C s + 96 1.022941 11 C s 15 -0.991585 2 C s + 69 -0.981017 8 O s 17 -0.950401 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294957D-01 + MO Center= -8.0D-01, -3.5D-01, 5.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.154027 11 C s 6 1.592987 1 C s + 60 -1.325002 7 C s 52 1.086977 6 C px + 25 0.899536 3 C px 33 -0.872843 4 C s + 87 -0.762222 10 O s 89 0.765127 10 O py + 62 0.724968 7 C py 15 0.682945 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577633D-01 + MO Center= -4.3D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.869946 11 C s 33 1.694023 4 C s + 6 -1.467835 1 C s 69 -1.344697 8 O s + 25 -1.289774 3 C px 97 -1.054418 11 C px + 34 -1.010810 4 C px 17 0.914639 2 C py + 53 -0.837910 6 C py 78 -0.809615 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849804D-01 + MO Center= 1.9D-01, 7.2D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.719793 9 O s 108 1.688037 12 C pz + 60 1.677228 7 C s 96 -1.210653 11 C s + 33 -1.117576 4 C s 105 1.106803 12 C s + 42 1.044744 5 C s 107 -1.029120 12 C py + 8 -0.896241 1 C py 16 0.829985 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.981429D-01 + MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.604660 3 C s 15 -2.173275 2 C s + 35 1.967793 4 C py 7 -1.594857 1 C px + 17 1.499847 2 C py 52 1.057588 6 C px + 33 1.020962 4 C s 26 0.968028 3 C py + 6 -0.929144 1 C s 97 0.886417 11 C px + + Vector 68 Occ=0.000000D+00 E= 4.998711D-01 + MO Center= 3.9D-02, -4.7D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.090596 6 C py 8 1.930927 1 C py + 15 1.633383 2 C s 6 1.497340 1 C s + 60 -1.490719 7 C s 97 -1.370997 11 C px + 108 1.280056 12 C pz 51 -1.190992 6 C s + 16 -1.103913 2 C px 78 -1.017807 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.392880D-01 + MO Center= 2.7D-01, 2.8D-01, -2.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.552737 7 C s 51 2.214913 6 C s + 17 -1.540115 2 C py 108 1.490326 12 C pz + 98 1.364575 11 C py 6 -1.290366 1 C s + 116 1.144370 13 O py 8 -1.083601 1 C py + 107 1.054668 12 C py 53 -1.041797 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03099495 y = -0.02054375 z = 0.08544950 + + moments of inertia (a.u.) + ------------------ + 2438.019598111616 51.571342758615 49.425061877801 + 51.571342758615 1563.370678130945 -50.717399776431 + 49.425061877801 -50.717399776431 3631.126921517667 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.794364 0.000000 1.002736 + 1 0 1 0 0.256193 0.000000 0.753808 + 1 0 0 1 -0.879234 0.000000 6.247621 + + 2 2 0 0 -53.169073 0.000000 741.439643 + 2 1 1 0 -7.299117 0.000000 -39.120931 + 2 1 0 1 -0.222366 0.000000 -29.204942 + 2 0 2 0 -44.877723 0.000000 1261.554773 + 2 0 1 1 -3.563687 0.000000 13.302403 + 2 0 0 2 -62.313634 0.000000 97.702567 + + + Parallel integral file used 512 records with 0 large values + + Line search: + step= 1.00 grad=-9.1D-05 hess= 3.0D-05 energy= -644.675615 mode=downhill + new step= 1.54 predicted energy= -644.675623 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33223801 -2.31027073 0.16799066 + 2 C 6.0000 1.95887684 -0.84988035 -0.33167929 + 3 C 6.0000 0.89231680 -2.94861686 0.14038019 + 4 C 6.0000 2.04237856 -2.21297120 -0.11026539 + 5 C 6.0000 0.45506437 3.45002722 -0.30860604 + 6 C 6.0000 -0.43791310 -0.93691164 -0.05325463 + 7 C 6.0000 0.72920653 -0.22002057 -0.30417337 + 8 O 8.0000 -2.79482038 -1.03448852 0.23540199 + 9 O 8.0000 0.51111644 1.86732255 1.51207805 + 10 O 8.0000 -1.90364163 0.95879281 -0.19299132 + 11 C 6.0000 -1.79992906 -0.37146677 0.01475520 + 12 C 6.0000 0.54873382 2.11130000 0.33303977 + 13 O 8.0000 0.72234971 1.13590944 -0.61382122 + 14 H 1.0000 -2.80476270 1.26569540 -0.12001216 + 15 H 1.0000 -1.22987270 -2.85955864 0.36239406 + 16 H 1.0000 2.83126981 -0.26392311 -0.53504255 + 17 H 1.0000 0.95027500 -4.00430715 0.31289865 + 18 H 1.0000 2.99898856 -2.69637105 -0.13322904 + 19 H 1.0000 -0.37254596 3.45539526 -1.00455275 + 20 H 1.0000 0.31374127 4.20482807 0.44689908 + 21 H 1.0000 1.35701393 3.65374473 -0.87112566 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.3790802928 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2531165736 0.8370132459 6.1844915938 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 243.6s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 243.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.997D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755759868 2.01D-02 2.46D-03 233.9 + 2 -644.6756253025 4.65D-04 1.33D-04 235.9 + 3 -644.6756253313 3.68D-06 1.01D-06 238.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675625331342 + One-electron energy = -2441.555901880548 + Two-electron energy = 1010.501196256400 + Nuclear repulsion energy = 786.379080292805 + + Time for solution = 13.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6237 + 2 -20.6202 + 3 -20.5704 + 4 -20.5693 + 5 -11.4234 + 6 -11.4147 + 7 -11.3409 + 8 -11.2774 + 9 -11.2687 + 10 -11.2660 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4977 + 15 -1.4873 + 16 -1.3917 + 17 -1.3823 + 18 -1.1919 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9252 + 23 -0.8773 + 24 -0.8367 + 25 -0.8041 + 26 -0.7348 + 27 -0.7182 + 28 -0.6996 + 29 -0.6934 + 30 -0.6751 + 31 -0.6680 + 32 -0.6473 + 33 -0.6361 + 34 -0.6261 + 35 -0.5914 + 36 -0.5858 + 37 -0.5768 + 38 -0.5615 + 39 -0.5378 + 40 -0.5225 + 41 -0.5201 + 42 -0.4867 + 43 -0.4715 + 44 -0.4637 + 45 -0.4546 + 46 -0.3659 + 47 -0.3542 + 48 0.0746 + 49 0.1279 + 50 0.1694 + 51 0.2126 + 52 0.2201 + 53 0.2334 + 54 0.2557 + 55 0.2851 + 56 0.2953 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497736D+00 + MO Center= -1.3D+00, 5.1D-01, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321101 10 O s 83 0.284498 10 O s + 114 0.231222 13 O s 92 0.205823 11 C s + 65 0.201133 8 O s 69 0.196283 8 O s + 110 0.180442 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487339D+00 + MO Center= -2.1D-01, 1.0D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.332694 13 O s 110 0.276884 13 O s + 78 0.213939 9 O s 74 0.207496 9 O s + 87 -0.200752 10 O s 101 0.199099 12 C s + 83 -0.175850 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391674D+00 + MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.374092 13 O s 78 0.370337 9 O s + 74 0.351926 9 O s 110 -0.273461 13 O s + 104 0.212659 12 C pz 73 -0.161083 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382262D+00 + MO Center= -2.3D+00, -1.7D-01, 4.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394426 8 O s 87 -0.381899 10 O s + 65 0.343416 8 O s 83 -0.302146 10 O s + 94 -0.181552 11 C py 64 -0.159396 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191860D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202246 6 C s 2 0.183134 1 C s + 56 0.176258 7 C s 11 0.170861 2 C s + 29 0.170360 4 C s 20 0.169151 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073347D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.237445 4 C s 47 -0.238624 6 C s + 33 0.160232 4 C s 51 -0.157737 6 C s + 20 0.154653 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064492D+00 + MO Center= 5.9D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200129 1 C s 11 -0.186336 2 C s + 38 0.183403 5 C s 42 0.176205 5 C s + 56 -0.164516 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022184D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269020 5 C s 42 0.267730 5 C s + 20 -0.172443 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.252244D-01 + MO Center= -2.4D-01, -6.2D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219365 11 C s 29 0.188971 4 C s + 85 -0.160949 10 O py 33 0.159520 4 C s + 84 0.154217 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772754D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.242917 13 O py 20 -0.170973 3 C s + 49 -0.151604 6 C py 116 0.152340 13 O py + 11 0.150327 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.367323D-01 + MO Center= -7.8D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213933 7 C px 85 -0.207295 10 O py + 48 -0.159326 6 C px 92 0.157398 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041267D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.189632 13 O py 58 0.180561 7 C py + 85 0.178642 10 O py 94 -0.162712 11 C py + 101 -0.155677 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347784D-01 + MO Center= -4.2D-02, -7.7D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206738 11 C py 85 0.197310 10 O py + 13 0.170407 2 C py 22 -0.165840 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.181960D-01 + MO Center= -7.9D-01, -3.4D-01, 5.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270351 8 O s 84 0.235678 10 O px + 111 -0.183843 13 O px 66 -0.166765 8 O px + 67 -0.159060 8 O py 88 0.150857 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.996284D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244314 9 O py 103 0.225960 12 C py + 78 -0.211053 9 O s 77 -0.204045 9 O pz + 41 0.183303 5 C pz 101 0.177498 12 C s + 105 0.172409 12 C s 42 -0.165425 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.934018D-01 + MO Center= 2.6D-01, 7.9D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287998 13 O pz 103 -0.190370 12 C py + 117 0.186511 13 O pz 77 -0.180498 9 O pz + 78 -0.180703 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.750980D-01 + MO Center= -5.4D-02, -4.2D-01, 4.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.205624 10 O px 57 0.179651 7 C px + 67 -0.157009 8 O py 69 0.156030 8 O s + 111 0.156695 13 O px 22 0.154096 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680237D-01 + MO Center= 3.0D-01, -5.3D-01, 8.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.207729 8 O px 31 0.170829 4 C py + 111 -0.171324 13 O px 30 -0.164236 4 C px + 22 0.156525 3 C py 51 -0.154995 6 C s + 94 -0.151190 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.472938D-01 + MO Center= -1.6D+00, 2.4D-01, -7.3D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398061 10 O pz 90 0.277497 10 O pz + 95 0.275037 11 C pz 68 0.228783 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361285D-01 + MO Center= 2.6D-01, 4.4D-02, -3.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.210359 1 C px 12 0.210929 2 C px + 39 0.170565 5 C px 57 -0.152088 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.260875D-01 + MO Center= 6.4D-01, -5.9D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246607 1 C py 13 0.203442 2 C py + 49 -0.188764 6 C py 12 0.184030 2 C px + 122 0.179182 16 H s 120 -0.154047 15 H s + 39 -0.150634 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.913894D-01 + MO Center= -9.0D-01, -6.8D-02, -4.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.286289 10 O px 66 0.262857 8 O px + 88 0.183966 10 O px 93 -0.183620 11 C px + 85 0.169652 10 O py 70 0.168628 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.858170D-01 + MO Center= 5.3D-01, 2.0D+00, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296494 9 O pz 41 0.275797 5 C pz + 113 0.252028 13 O pz 104 -0.215397 12 C pz + 117 0.189198 13 O pz 81 0.179033 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.768199D-01 + MO Center= 2.9D-01, 1.8D+00, -8.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265059 5 C py 41 0.233755 5 C pz + 130 0.231737 20 H s 22 -0.176850 3 C py + 131 0.167803 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.614950D-01 + MO Center= 7.5D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.298095 13 O px 39 0.279848 5 C px + 115 -0.213882 13 O px 21 0.200959 3 C px + 30 -0.187118 4 C px 43 0.170962 5 C px + 3 -0.168689 1 C px 128 -0.155800 19 H s + 132 0.150576 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.377668D-01 + MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220813 4 C py 22 -0.202926 3 C py + 4 0.188812 1 C py 13 -0.185263 2 C py + 124 0.161718 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225478D-01 + MO Center= 5.6D-01, -2.5D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.231068 9 O px 30 -0.202604 4 C px + 57 -0.201326 7 C px 3 -0.188501 1 C px + 21 0.184315 3 C px 79 0.163051 9 O px + 12 0.160392 2 C px 39 -0.151701 5 C px + + Vector 41 Occ=2.000000D+00 E=-5.201485D-01 + MO Center= 3.7D-01, -8.1D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217669 13 O pz 86 0.196081 10 O pz + 5 -0.179511 1 C pz 117 0.174208 13 O pz + 32 -0.168853 4 C pz 90 0.160091 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.866894D-01 + MO Center= -1.5D+00, -2.0D-01, 8.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395023 8 O pz 86 -0.321835 10 O pz + 72 0.303059 8 O pz 90 -0.281558 10 O pz + 111 -0.166785 13 O px 95 0.156126 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714581D-01 + MO Center= -5.8D-01, 5.1D-01, 2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318958 13 O px 75 -0.313587 9 O px + 67 0.293084 8 O py 115 0.271361 13 O px + 79 -0.242657 9 O px 71 0.211130 8 O py + 86 -0.187164 10 O pz 51 0.171908 6 C s + 90 -0.157962 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.637133D-01 + MO Center= -1.3D+00, -3.7D-02, 3.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.358492 8 O py 66 -0.272517 8 O px + 71 0.258851 8 O py 52 -0.246093 6 C px + 75 0.219839 9 O px 89 0.187211 10 O py + 70 -0.185733 8 O px 85 0.186452 10 O py + 48 -0.176918 6 C px 111 -0.170833 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.546024D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526765 9 O py 80 0.380406 9 O py + 114 0.186798 13 O s 117 0.185921 13 O pz + 113 0.180845 13 O pz 40 0.159256 5 C py + 42 -0.152722 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658790D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321887 6 C pz 54 0.290349 6 C pz + 32 -0.284702 4 C pz 36 -0.235433 4 C pz + 14 -0.213998 2 C pz 5 0.183669 1 C pz + 18 -0.175965 2 C pz 68 -0.171481 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.541986D-01 + MO Center= 8.1D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296852 3 C pz 59 -0.295295 7 C pz + 27 0.253263 3 C pz 14 -0.241392 2 C pz + 5 0.230043 1 C pz 63 -0.217129 7 C pz + 18 -0.207144 2 C pz 9 0.193697 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.458631D-02 + MO Center= -9.5D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.428098 4 C pz 54 0.381090 6 C pz + 9 -0.310023 1 C pz 63 -0.278757 7 C pz + 72 -0.266699 8 O pz 99 0.267004 11 C pz + 32 0.264954 4 C pz 95 0.265702 11 C pz + 50 0.217520 6 C pz 68 -0.214942 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279006D-01 + MO Center= 7.9D-01, -1.5D+00, -6.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502572 1 C pz 18 0.489016 2 C pz + 27 -0.480308 3 C pz 63 -0.459776 7 C pz + 59 -0.304194 7 C pz 5 0.272418 1 C pz + 14 0.264112 2 C pz 23 -0.255719 3 C pz + 105 0.154118 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694460D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.581447 12 C px 129 0.532982 19 H s + 133 -0.497074 21 H s 102 0.487651 12 C px + 79 -0.453588 9 O px 75 -0.339033 9 O px + 43 0.313998 5 C px 61 -0.294013 7 C px + 15 0.263417 2 C s 51 -0.247060 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.126037D-01 + MO Center= -2.2D+00, 1.1D+00, -1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380433 14 H s 87 -0.853479 10 O s + 42 -0.657199 5 C s 129 0.529523 19 H s + 96 0.497653 11 C s 52 0.470084 6 C px + 88 0.453768 10 O px 60 -0.443462 7 C s + 133 0.367189 21 H s 33 -0.348719 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201176D-01 + MO Center= -4.7D-01, -1.1D+00, -1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600500 11 C pz 36 -0.533012 4 C pz + 95 0.430502 11 C pz 27 0.398993 3 C pz + 18 0.370044 2 C pz 72 -0.367185 8 O pz + 54 -0.334432 6 C pz 68 -0.250799 8 O pz + 32 -0.226088 4 C pz 90 -0.218616 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333556D-01 + MO Center= 1.5D+00, -1.7D+00, -8.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.192796 18 H s 33 -0.996005 4 C s + 125 0.956873 17 H s 123 0.914593 16 H s + 24 -0.826604 3 C s 15 -0.613060 2 C s + 42 0.597839 5 C s 121 0.543025 15 H s + 34 -0.500387 4 C px 6 -0.466460 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.557268D-01 + MO Center= 3.8D-01, 3.2D+00, -4.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361147 5 C s 133 -1.373538 21 H s + 131 -0.970781 20 H s 129 -0.922328 19 H s + 119 0.574012 14 H s 105 -0.522947 12 C s + 123 -0.482950 16 H s 16 0.357987 2 C px + 44 0.358815 5 C py 114 0.325547 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851387D-01 + MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.393051 17 H s 123 1.379302 16 H s + 24 1.311113 3 C s 15 -0.886869 2 C s + 131 -0.868846 20 H s 121 -0.860166 15 H s + 26 -0.658024 3 C py 16 -0.630299 2 C px + 17 -0.552809 2 C py 7 -0.531622 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953331D-01 + MO Center= 5.5D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.423372 20 H s 45 -1.033719 5 C pz + 129 -0.865217 19 H s 127 0.859492 18 H s + 33 -0.809561 4 C s 121 -0.788455 15 H s + 6 0.711564 1 C s 133 -0.651407 21 H s + 123 0.569221 16 H s 24 0.520521 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138453D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.958339 18 H s 123 -1.605579 16 H s + 6 1.422658 1 C s 34 -1.395727 4 C px + 16 1.266730 2 C px 33 -0.873773 4 C s + 60 0.766679 7 C s 35 0.605631 4 C py + 26 -0.599021 3 C py 51 -0.596629 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.202989D-01 + MO Center= 2.6D-01, 2.9D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.313974 17 H s 121 -1.168653 15 H s + 26 1.108037 3 C py 43 -1.006475 5 C px + 133 1.003279 21 H s 129 -0.952136 19 H s + 15 0.857904 2 C s 7 -0.841938 1 C px + 131 -0.755527 20 H s 62 0.750815 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.304426D-01 + MO Center= 1.6D-01, 4.7D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396188 15 H s 129 -1.274076 19 H s + 125 -1.164036 17 H s 43 -1.107917 5 C px + 26 -1.099744 3 C py 133 1.092127 21 H s + 7 1.035930 1 C px 60 0.753057 7 C s + 51 -0.737912 6 C s 52 -0.720212 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.522086D-01 + MO Center= 3.5D-01, 4.6D-01, -1.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.750966 12 C s 44 1.082260 5 C py + 15 -0.887525 2 C s 114 -0.887230 13 O s + 121 0.787620 15 H s 131 -0.578420 20 H s + 8 0.525048 1 C py 35 0.517585 4 C py + 60 0.505950 7 C s 9 -0.498724 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.699715D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.687596 15 H s 8 0.665021 1 C py + 62 0.648461 7 C py 54 -0.622356 6 C pz + 24 0.593412 3 C s 15 -0.582698 2 C s + 114 -0.583119 13 O s 35 0.535199 4 C py + 96 -0.509312 11 C s 18 -0.460115 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.068559D-01 + MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.169249 12 C s 42 1.997193 5 C s + 44 -1.629789 5 C py 107 -1.506635 12 C py + 45 1.010689 5 C pz 33 0.710180 4 C s + 108 0.689696 12 C pz 96 -0.680996 11 C s + 17 0.545953 2 C py 16 -0.433329 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211935D-01 + MO Center= 4.5D-01, -1.2D+00, -6.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.871098 7 C s 33 -1.772110 4 C s + 24 1.672221 3 C s 26 1.279722 3 C py + 34 1.150563 4 C px 96 1.039361 11 C s + 51 -1.027476 6 C s 15 -0.989737 2 C s + 69 -0.987489 8 O s 17 -0.947126 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293981D-01 + MO Center= -8.0D-01, -3.5D-01, 5.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.154108 11 C s 6 1.584612 1 C s + 60 -1.334188 7 C s 52 1.089363 6 C px + 25 0.893569 3 C px 33 -0.861905 4 C s + 87 -0.764375 10 O s 89 0.766345 10 O py + 62 0.725087 7 C py 15 0.687953 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576883D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.859736 11 C s 33 1.701111 4 C s + 6 -1.470187 1 C s 69 -1.343050 8 O s + 25 -1.292963 3 C px 97 -1.055610 11 C px + 34 -1.015268 4 C px 17 0.918374 2 C py + 53 -0.839528 6 C py 78 -0.811422 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848417D-01 + MO Center= 1.9D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.725306 9 O s 108 1.693614 12 C pz + 60 1.664843 7 C s 96 -1.215233 11 C s + 33 -1.123025 4 C s 105 1.106083 12 C s + 42 1.049977 5 C s 107 -1.033734 12 C py + 8 -0.880818 1 C py 16 0.819548 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982526D-01 + MO Center= 1.1D+00, -1.4D+00, 8.9D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.593776 3 C s 15 -2.192113 2 C s + 35 1.972257 4 C py 7 -1.591869 1 C px + 17 1.498571 2 C py 52 1.064961 6 C px + 33 1.026620 4 C s 26 0.967199 3 C py + 6 -0.953970 1 C s 97 0.906635 11 C px + + Vector 68 Occ=0.000000D+00 E= 4.997585D-01 + MO Center= 4.0D-02, -4.6D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.102026 6 C py 8 1.941854 1 C py + 15 1.611290 2 C s 60 -1.515518 7 C s + 6 1.497192 1 C s 97 -1.365223 11 C px + 108 1.281792 12 C pz 51 -1.198733 6 C s + 16 -1.107224 2 C px 78 -1.013603 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.389539D-01 + MO Center= 2.8D-01, 2.8D-01, -1.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.557022 7 C s 51 2.215179 6 C s + 17 -1.541212 2 C py 108 1.493679 12 C pz + 98 1.357770 11 C py 6 -1.293765 1 C s + 116 1.144212 13 O py 8 -1.089350 1 C py + 53 -1.045666 6 C py 107 1.050284 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 11 0 5632 5632 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02800949 y = -0.01955393 z = 0.08470601 + + moments of inertia (a.u.) + ------------------ + 2434.589502645887 54.072273595878 48.311473255917 + 54.072273595878 1562.478435876349 -50.546168400073 + 48.311473255917 -50.546168400073 3626.289779047966 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.51 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.787040 0.000000 1.253117 + 1 0 1 0 0.253245 0.000000 0.837013 + 1 0 0 1 -0.874094 0.000000 6.184492 + + 2 2 0 0 -53.201122 0.000000 740.758905 + 2 1 1 0 -7.320998 0.000000 -40.569753 + 2 1 0 1 -0.248237 0.000000 -28.609783 + 2 0 2 0 -44.873129 0.000000 1259.554027 + 2 0 1 1 -3.553957 0.000000 13.242412 + 2 0 0 2 -62.307940 0.000000 97.821615 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627839 -4.365779 0.317456 -0.000317 0.000479 -0.000293 + 2 C 3.701740 -1.606041 -0.626783 -0.000020 0.000153 0.000676 + 3 C 1.686234 -5.572078 0.265280 -0.000294 -0.000077 0.000074 + 4 C 3.859536 -4.181909 -0.208371 0.000223 0.000624 -0.000236 + 5 C 0.859947 6.519606 -0.583181 0.000251 0.000190 0.000281 + 6 C -0.827536 -1.770506 -0.100637 0.000721 -0.000750 -0.000909 + 7 C 1.378001 -0.415779 -0.574804 0.000023 -0.001157 0.001226 + 8 O -5.281445 -1.954900 0.444845 0.000027 0.000227 -0.000167 + 9 O 0.965870 3.528728 2.857413 -0.000228 0.000165 -0.000552 + 10 O -3.597361 1.811856 -0.364701 0.000042 0.000678 -0.000101 + 11 C -3.401373 -0.701970 0.027883 -0.000104 -0.000561 0.001258 + 12 C 1.036957 3.989778 0.629354 0.000443 -0.000482 0.002064 + 13 O 1.365043 2.146558 -1.159954 -0.000855 0.000694 -0.002286 + 14 H -5.300233 2.391817 -0.226790 -0.000047 -0.000112 -0.000103 + 15 H -2.324122 -5.403782 0.684825 0.000293 0.000128 -0.000099 + 16 H 5.350324 -0.498742 -1.011084 -0.000011 -0.000148 0.000016 + 17 H 1.795759 -7.567043 0.591293 -0.000012 0.000233 -0.000040 + 18 H 5.667267 -5.095402 -0.251766 -0.000165 0.000148 -0.000007 + 19 H -0.704010 6.529750 -1.898329 0.000147 0.000085 -0.000397 + 20 H 0.592885 7.945973 0.844517 -0.000056 -0.000533 -0.000087 + 21 H 2.564384 6.904576 -1.646189 -0.000060 0.000017 -0.000316 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.80 | + ---------------------------------------- + | WALL | 0.07 | 12.81 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -644.67562533 -7.2D-05 0.00082 0.00024 0.01839 0.04588 271.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38122 -0.00026 + 2 Stretch 1 6 1.39507 -0.00082 + 3 Stretch 1 15 1.07017 -0.00033 + 4 Stretch 2 4 1.38348 -0.00081 + 5 Stretch 2 7 1.38187 -0.00042 + 6 Stretch 2 16 1.07041 -0.00009 + 7 Stretch 3 4 1.38803 0.00007 + 8 Stretch 3 17 1.07126 -0.00024 + 9 Stretch 4 18 1.07206 -0.00021 + 10 Stretch 5 12 1.48751 -0.00001 + 11 Stretch 5 19 1.08135 0.00014 + 12 Stretch 5 20 1.07726 -0.00043 + 13 Stretch 5 21 1.08233 0.00012 + 14 Stretch 6 7 1.39250 -0.00052 + 15 Stretch 6 11 1.47629 0.00021 + 16 Stretch 7 13 1.39085 0.00042 + 17 Stretch 8 11 1.21577 -0.00018 + 18 Stretch 9 12 1.20460 -0.00057 + 19 Stretch 10 11 1.35037 0.00059 + 20 Stretch 10 14 0.95474 0.00000 + 21 Stretch 12 13 1.37043 0.00022 + 22 Bend 1 3 4 119.55389 -0.00007 + 23 Bend 1 3 17 120.01243 0.00004 + 24 Bend 1 6 7 118.15752 0.00009 + 25 Bend 1 6 11 116.08054 0.00006 + 26 Bend 2 4 3 120.07093 -0.00010 + 27 Bend 2 4 18 119.64948 0.00002 + 28 Bend 2 7 6 120.98148 0.00029 + 29 Bend 2 7 13 116.37935 -0.00029 + 30 Bend 3 1 6 121.26199 -0.00011 + 31 Bend 3 1 15 120.66754 0.00003 + 32 Bend 3 4 18 120.27958 0.00008 + 33 Bend 4 2 7 119.97407 -0.00010 + 34 Bend 4 2 16 121.37001 -0.00001 + 35 Bend 4 3 17 120.43364 0.00004 + 36 Bend 5 12 9 127.05026 0.00016 + 37 Bend 5 12 13 110.51770 -0.00042 + 38 Bend 6 1 15 118.07040 0.00008 + 39 Bend 6 7 13 122.53943 0.00000 + 40 Bend 6 11 8 123.67355 0.00014 + 41 Bend 6 11 10 116.17297 -0.00006 + 42 Bend 7 2 16 118.65358 0.00011 + 43 Bend 7 6 11 125.75936 -0.00015 + 44 Bend 7 13 12 122.72945 -0.00080 + 45 Bend 8 11 10 120.15233 -0.00008 + 46 Bend 9 12 13 122.41592 0.00026 + 47 Bend 11 10 14 112.17226 -0.00009 + 48 Bend 12 5 19 109.28581 0.00016 + 49 Bend 12 5 20 109.65340 -0.00024 + 50 Bend 12 5 21 109.94440 0.00010 + 51 Bend 19 5 20 110.33344 0.00007 + 52 Bend 19 5 21 107.59996 -0.00019 + 53 Bend 20 5 21 109.99519 0.00012 + 54 Torsion 1 3 4 2 -0.05663 -0.00003 + 55 Torsion 1 3 4 18 179.92869 -0.00002 + 56 Torsion 1 6 7 2 -0.09019 -0.00012 + 57 Torsion 1 6 7 13 176.14607 -0.00017 + 58 Torsion 1 6 11 8 -0.68587 -0.00011 + 59 Torsion 1 6 11 10 179.70417 0.00001 + 60 Torsion 2 4 3 17 -179.98172 -0.00000 + 61 Torsion 2 7 6 11 179.29992 -0.00023 + 62 Torsion 2 7 13 12 -106.23277 0.00005 + 63 Torsion 3 1 6 7 -0.00990 0.00006 + 64 Torsion 3 1 6 11 -179.45888 0.00016 + 65 Torsion 3 4 2 7 -0.04176 -0.00003 + 66 Torsion 3 4 2 16 -179.47705 0.00006 + 67 Torsion 4 2 7 6 0.11663 0.00011 + 68 Torsion 4 2 7 13 -176.34196 0.00014 + 69 Torsion 4 3 1 6 0.08269 0.00002 + 70 Torsion 4 3 1 15 -179.81930 0.00006 + 71 Torsion 5 12 13 7 -174.48595 -0.00032 + 72 Torsion 6 1 3 17 -179.99190 -0.00002 + 73 Torsion 6 7 2 16 179.56717 0.00003 + 74 Torsion 6 7 13 12 77.36885 0.00007 + 75 Torsion 6 11 10 14 -178.92884 -0.00011 + 76 Torsion 7 2 4 18 179.97283 -0.00004 + 77 Torsion 7 6 1 15 179.89456 0.00002 + 78 Torsion 7 6 11 8 179.91281 -0.00001 + 79 Torsion 7 6 11 10 0.30285 0.00011 + 80 Torsion 7 13 12 9 6.87970 -0.00033 + 81 Torsion 8 11 10 14 1.44655 0.00000 + 82 Torsion 9 12 5 19 -122.79638 -0.00007 + 83 Torsion 9 12 5 20 -1.73991 -0.00004 + 84 Torsion 9 12 5 21 119.31463 0.00002 + 85 Torsion 11 6 1 15 0.44558 0.00012 + 86 Torsion 11 6 7 13 -4.46382 -0.00027 + 87 Torsion 13 7 2 16 3.10859 0.00006 + 88 Torsion 13 12 5 19 58.64812 -0.00008 + 89 Torsion 13 12 5 20 179.70459 -0.00005 + 90 Torsion 13 12 5 21 -59.24087 0.00001 + 91 Torsion 15 1 3 17 0.10612 0.00003 + 92 Torsion 16 2 4 18 0.53754 0.00004 + 93 Torsion 17 3 4 18 0.00359 0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 271.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 272.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755051771 3.57D-02 4.35D-03 260.4 + 2 -644.6756643345 1.05D-03 4.38D-04 262.0 + 3 -644.6756646075 5.11D-06 1.16D-06 264.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675664607544 + One-electron energy = -2441.390256885195 + Two-electron energy = 1010.416645029279 + Nuclear repulsion energy = 786.297947248372 + + Time for solution = 13.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6241 + 2 -20.6201 + 3 -20.5705 + 4 -20.5692 + 5 -11.4236 + 6 -11.4149 + 7 -11.3411 + 8 -11.2774 + 9 -11.2688 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4980 + 15 -1.4872 + 16 -1.3914 + 17 -1.3825 + 18 -1.1916 + 19 -1.0733 + 20 -1.0644 + 21 -1.0222 + 22 -0.9254 + 23 -0.8772 + 24 -0.8369 + 25 -0.8042 + 26 -0.7347 + 27 -0.7184 + 28 -0.6995 + 29 -0.6934 + 30 -0.6751 + 31 -0.6680 + 32 -0.6477 + 33 -0.6362 + 34 -0.6259 + 35 -0.5915 + 36 -0.5855 + 37 -0.5767 + 38 -0.5618 + 39 -0.5379 + 40 -0.5226 + 41 -0.5199 + 42 -0.4869 + 43 -0.4715 + 44 -0.4639 + 45 -0.4546 + 46 -0.3658 + 47 -0.3540 + 48 0.0744 + 49 0.1279 + 50 0.1694 + 51 0.2122 + 52 0.2200 + 53 0.2333 + 54 0.2561 + 55 0.2852 + 56 0.2953 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497959D+00 + MO Center= -1.4D+00, 4.8D-01, 4.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327778 10 O s 83 0.290241 10 O s + 114 0.220925 13 O s 92 0.209785 11 C s + 65 0.204865 8 O s 69 0.199633 8 O s + 110 0.171868 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487235D+00 + MO Center= -1.2D-01, 1.1D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339756 13 O s 110 0.282384 13 O s + 78 0.217798 9 O s 74 0.211147 9 O s + 101 0.202611 12 C s 87 -0.191156 10 O s + 83 -0.167313 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391423D+00 + MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.373561 13 O s 78 0.370188 9 O s + 74 0.351670 9 O s 110 -0.273102 13 O s + 104 0.212265 12 C pz 73 -0.160968 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382547D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394492 8 O s 87 -0.381055 10 O s + 65 0.343527 8 O s 83 -0.301318 10 O s + 94 -0.181273 11 C py 64 -0.159446 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191616D+00 + MO Center= 6.6D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202276 6 C s 2 0.183114 1 C s + 56 0.176232 7 C s 11 0.170729 2 C s + 29 0.170309 4 C s 20 0.169189 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073291D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.237102 4 C s 47 -0.238008 6 C s + 33 0.159993 4 C s 51 -0.157271 6 C s + 20 0.155772 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064438D+00 + MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.199916 1 C s 11 -0.186695 2 C s + 38 0.183519 5 C s 42 0.176315 5 C s + 56 -0.163544 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022224D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268647 5 C s 42 0.267280 5 C s + 20 -0.172520 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.254190D-01 + MO Center= -2.4D-01, -6.2D-01, -9.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219414 11 C s 29 0.188936 4 C s + 85 -0.161737 10 O py 33 0.159508 4 C s + 84 0.154097 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772434D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243268 13 O py 20 -0.170901 3 C s + 116 0.152732 13 O py 49 -0.151103 6 C py + 11 0.150277 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.368521D-01 + MO Center= -7.1D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.214619 7 C px 85 -0.207594 10 O py + 48 -0.159160 6 C px 92 0.156930 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041506D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.189409 13 O py 58 0.180978 7 C py + 85 0.179214 10 O py 94 -0.163398 11 C py + 101 -0.155391 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346863D-01 + MO Center= -3.7D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206733 11 C py 85 0.197990 10 O py + 13 0.170371 2 C py 22 -0.166210 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.184044D-01 + MO Center= -8.0D-01, -3.3D-01, 2.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271409 8 O s 84 0.238084 10 O px + 111 -0.183529 13 O px 66 -0.167800 8 O px + 67 -0.159362 8 O py 88 0.152519 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995094D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242410 9 O py 103 0.224376 12 C py + 78 -0.212302 9 O s 77 -0.205816 9 O pz + 41 0.182971 5 C pz 101 0.178121 12 C s + 105 0.172469 12 C s 42 -0.164296 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933520D-01 + MO Center= 2.8D-01, 7.9D-01, 2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288897 13 O pz 103 -0.191779 12 C py + 117 0.186979 13 O pz 77 -0.178577 9 O pz + 78 -0.178368 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751327D-01 + MO Center= -3.6D-02, -4.1D-01, 4.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203958 10 O px 57 0.179568 7 C px + 111 0.157723 13 O px 67 -0.155296 8 O py + 69 0.154547 8 O s 22 0.153571 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.679875D-01 + MO Center= 3.0D-01, -5.3D-01, 8.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.207978 8 O px 31 0.171124 4 C py + 111 -0.171356 13 O px 30 -0.163225 4 C px + 22 0.157193 3 C py 51 -0.155066 6 C s + 94 -0.150416 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.476581D-01 + MO Center= -1.6D+00, 2.4D-01, -9.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399714 10 O pz 90 0.278662 10 O pz + 95 0.275129 11 C pz 68 0.229682 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362198D-01 + MO Center= 2.7D-01, 5.7D-02, -3.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209175 1 C px 12 0.209558 2 C px + 39 0.171714 5 C px 57 -0.152524 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.259479D-01 + MO Center= 6.4D-01, -6.0D-01, -6.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246106 1 C py 13 0.202177 2 C py + 49 -0.187979 6 C py 12 0.186541 2 C px + 122 0.179810 16 H s 120 -0.154844 15 H s + 39 -0.151131 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.915075D-01 + MO Center= -9.0D-01, -5.3D-02, -5.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287234 10 O px 66 0.263134 8 O px + 88 0.184881 10 O px 93 -0.184456 11 C px + 70 0.168808 8 O px 85 0.169501 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.855430D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297960 9 O pz 41 0.273036 5 C pz + 113 0.254233 13 O pz 104 -0.216914 12 C pz + 117 0.190822 13 O pz 81 0.179998 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766887D-01 + MO Center= 2.9D-01, 1.8D+00, -8.5D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265785 5 C py 41 0.236285 5 C pz + 130 0.233982 20 H s 22 -0.175788 3 C py + 131 0.169748 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.617743D-01 + MO Center= 7.5D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.299545 13 O px 39 0.280390 5 C px + 115 -0.214973 13 O px 21 0.200649 3 C px + 30 -0.186029 4 C px 43 0.171406 5 C px + 3 -0.168476 1 C px 128 -0.157393 19 H s + 132 0.150284 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.378652D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220975 4 C py 22 -0.203032 3 C py + 4 0.188247 1 C py 13 -0.185781 2 C py + 124 0.161667 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225985D-01 + MO Center= 5.6D-01, -2.9D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.229909 9 O px 30 -0.204712 4 C px + 57 -0.202499 7 C px 3 -0.189809 1 C px + 21 0.188032 3 C px 12 0.162429 2 C px + 79 0.162465 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.199174D-01 + MO Center= 3.7D-01, -7.8D-01, -9.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217949 13 O pz 86 0.197857 10 O pz + 5 -0.179644 1 C pz 117 0.174189 13 O pz + 32 -0.168980 4 C pz 90 0.161502 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.868856D-01 + MO Center= -1.5D+00, -2.0D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395538 8 O pz 86 -0.321821 10 O pz + 72 0.303408 8 O pz 90 -0.281635 10 O pz + 111 -0.164959 13 O px 95 0.156533 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714934D-01 + MO Center= -5.8D-01, 5.0D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.317105 13 O px 75 -0.312035 9 O px + 67 0.296348 8 O py 115 0.269656 13 O px + 79 -0.241471 9 O px 71 0.213472 8 O py + 86 -0.184287 10 O pz 51 0.173775 6 C s + 90 -0.155727 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639030D-01 + MO Center= -1.2D+00, -2.9D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.357175 8 O py 66 -0.270985 8 O px + 71 0.257846 8 O py 52 -0.245931 6 C px + 75 0.223398 9 O px 89 0.186200 10 O py + 70 -0.184626 8 O px 85 0.185338 10 O py + 48 -0.176650 6 C px 111 -0.172908 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545618D-01 + MO Center= 3.3D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527618 9 O py 80 0.381088 9 O py + 114 0.186658 13 O s 117 0.185937 13 O pz + 113 0.180871 13 O pz 40 0.158648 5 C py + 42 -0.152843 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657718D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322297 6 C pz 54 0.290979 6 C pz + 32 -0.284671 4 C pz 36 -0.235498 4 C pz + 14 -0.212879 2 C pz 5 0.182595 1 C pz + 18 -0.175100 2 C pz 68 -0.171725 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.540221D-01 + MO Center= 8.1D-01, -1.5D+00, -8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296143 3 C pz 59 -0.294714 7 C pz + 27 0.252806 3 C pz 14 -0.242534 2 C pz + 5 0.230578 1 C pz 63 -0.216786 7 C pz + 18 -0.208245 2 C pz 9 0.194182 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.439241D-02 + MO Center= -9.3D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427518 4 C pz 54 0.380772 6 C pz + 9 -0.310542 1 C pz 63 -0.278134 7 C pz + 72 -0.266856 8 O pz 99 0.267162 11 C pz + 32 0.264851 4 C pz 95 0.265998 11 C pz + 50 0.217310 6 C pz 68 -0.215048 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279169D-01 + MO Center= 7.9D-01, -1.5D+00, -6.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502638 1 C pz 18 0.488923 2 C pz + 27 -0.480254 3 C pz 63 -0.459971 7 C pz + 59 -0.304448 7 C pz 5 0.272246 1 C pz + 14 0.264096 2 C pz 23 -0.255572 3 C pz + 105 0.152291 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694312D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.580120 12 C px 129 0.531285 19 H s + 133 -0.497421 21 H s 102 0.487679 12 C px + 79 -0.452844 9 O px 75 -0.338727 9 O px + 43 0.313654 5 C px 61 -0.292609 7 C px + 15 0.263864 2 C s 51 -0.248589 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.121628D-01 + MO Center= -2.2D+00, 1.1D+00, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.383308 14 H s 87 -0.854566 10 O s + 42 -0.660863 5 C s 129 0.538210 19 H s + 96 0.495536 11 C s 52 0.470206 6 C px + 88 0.454321 10 O px 60 -0.439513 7 C s + 133 0.363457 21 H s 33 -0.340718 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200101D-01 + MO Center= -4.7D-01, -1.1D+00, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601066 11 C pz 36 -0.532345 4 C pz + 95 0.430592 11 C pz 27 0.398034 3 C pz + 18 0.371226 2 C pz 72 -0.367138 8 O pz + 54 -0.334918 6 C pz 68 -0.250804 8 O pz + 32 -0.225992 4 C pz 90 -0.219147 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333121D-01 + MO Center= 1.5D+00, -1.8D+00, -8.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.194859 18 H s 33 -0.998215 4 C s + 125 0.960772 17 H s 123 0.913417 16 H s + 24 -0.830161 3 C s 15 -0.610740 2 C s + 42 0.599903 5 C s 121 0.546656 15 H s + 34 -0.500060 4 C px 6 -0.465565 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.561029D-01 + MO Center= 3.7D-01, 3.2D+00, -4.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361063 5 C s 133 -1.371015 21 H s + 131 -0.981969 20 H s 129 -0.913830 19 H s + 119 0.576506 14 H s 105 -0.521553 12 C s + 123 -0.475124 16 H s 44 0.364126 5 C py + 16 0.350979 2 C px 114 0.325229 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851603D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.390927 17 H s 123 1.372411 16 H s + 24 1.305585 3 C s 15 -0.882968 2 C s + 131 -0.870910 20 H s 121 -0.857057 15 H s + 26 -0.658617 3 C py 16 -0.626416 2 C px + 17 -0.550007 2 C py 7 -0.528356 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952641D-01 + MO Center= 5.5D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411666 20 H s 45 -1.028696 5 C pz + 129 -0.861458 19 H s 127 0.856559 18 H s + 33 -0.808344 4 C s 121 -0.791178 15 H s + 6 0.712763 1 C s 133 -0.659315 21 H s + 123 0.583691 16 H s 24 0.530477 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138390D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.947781 18 H s 123 -1.612004 16 H s + 6 1.427638 1 C s 34 -1.382018 4 C px + 16 1.254397 2 C px 33 -0.876144 4 C s + 60 0.751666 7 C s 35 0.602018 4 C py + 51 -0.591714 6 C s 26 -0.572402 3 C py + + Vector 58 Occ=0.000000D+00 E= 3.203095D-01 + MO Center= 2.8D-01, 2.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.333341 17 H s 121 -1.161912 15 H s + 26 1.135584 3 C py 43 -1.002792 5 C px + 133 0.986707 21 H s 129 -0.956922 19 H s + 7 -0.852696 1 C px 15 0.834791 2 C s + 62 0.776530 7 C py 131 -0.741872 20 H s + + Vector 59 Occ=0.000000D+00 E= 3.305149D-01 + MO Center= 1.3D-01, 5.2D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.389781 15 H s 129 -1.294044 19 H s + 125 -1.147443 17 H s 43 -1.120095 5 C px + 133 1.098363 21 H s 26 -1.081569 3 C py + 7 1.027562 1 C px 60 0.746204 7 C s + 51 -0.725242 6 C s 52 -0.712872 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.518386D-01 + MO Center= 3.5D-01, 4.5D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.740434 12 C s 44 1.077189 5 C py + 15 -0.889209 2 C s 114 -0.879971 13 O s + 121 0.794675 15 H s 131 -0.580446 20 H s + 8 0.526495 1 C py 35 0.519430 4 C py + 9 -0.499484 1 C pz 60 0.500607 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.703149D-01 + MO Center= 3.6D-01, -9.9D-01, -3.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.679184 15 H s 8 0.660927 1 C py + 62 0.647613 7 C py 54 -0.625682 6 C pz + 24 0.596438 3 C s 114 -0.587338 13 O s + 15 -0.581428 2 C s 35 0.534775 4 C py + 96 -0.504703 11 C s 18 -0.461150 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066175D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.169329 12 C s 42 2.001941 5 C s + 44 -1.630517 5 C py 107 -1.502922 12 C py + 45 1.007327 5 C pz 33 0.711311 4 C s + 108 0.703199 12 C pz 96 -0.664298 11 C s + 17 0.547852 2 C py 16 -0.443748 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.210985D-01 + MO Center= 4.4D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.863170 7 C s 33 -1.762294 4 C s + 24 1.667468 3 C s 26 1.272993 3 C py + 34 1.144586 4 C px 96 1.056512 11 C s + 51 -1.020572 6 C s 15 -0.991888 2 C s + 69 -0.992804 8 O s 17 -0.940684 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293964D-01 + MO Center= -7.9D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.150115 11 C s 6 1.590225 1 C s + 60 -1.336957 7 C s 52 1.087856 6 C px + 25 0.896056 3 C px 33 -0.868495 4 C s + 87 -0.765401 10 O s 89 0.765086 10 O py + 62 0.724289 7 C py 15 0.703311 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576415D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.869459 11 C s 33 1.703827 4 C s + 6 -1.468257 1 C s 69 -1.341727 8 O s + 25 -1.293801 3 C px 97 -1.053977 11 C px + 34 -1.021801 4 C px 17 0.915386 2 C py + 53 -0.846534 6 C py 78 -0.805978 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.846916D-01 + MO Center= 2.0D-01, 7.4D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.731330 9 O s 108 1.704351 12 C pz + 60 1.667100 7 C s 96 -1.214174 11 C s + 33 -1.123427 4 C s 105 1.104825 12 C s + 42 1.054517 5 C s 107 -1.032293 12 C py + 8 -0.873165 1 C py 16 0.808916 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982650D-01 + MO Center= 1.1D+00, -1.3D+00, 2.6D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.625277 3 C s 15 -2.070814 2 C s + 35 1.912896 4 C py 7 -1.595388 1 C px + 17 1.487214 2 C py 52 1.006476 6 C px + 33 0.992632 4 C s 26 0.977307 3 C py + 108 0.964973 12 C pz 60 -0.917751 7 C s + + Vector 68 Occ=0.000000D+00 E= 4.993622D-01 + MO Center= 5.4D-02, -5.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.079589 6 C py 8 1.914042 1 C py + 15 1.756391 2 C s 6 1.540910 1 C s + 60 -1.442013 7 C s 97 -1.434874 11 C px + 108 1.206526 12 C pz 51 -1.175844 6 C s + 16 -1.123622 2 C px 78 -0.952670 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.390168D-01 + MO Center= 2.8D-01, 2.7D-01, -3.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.563285 7 C s 51 2.231168 6 C s + 17 -1.548422 2 C py 108 1.475360 12 C pz + 98 1.359950 11 C py 6 -1.291980 1 C s + 116 1.144210 13 O py 8 -1.100571 1 C py + 53 -1.048308 6 C py 107 1.052918 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02191770 y = -0.01750208 z = 0.08459311 + + moments of inertia (a.u.) + ------------------ + 2436.609408883401 56.726594099577 45.524409552869 + 56.726594099577 1561.495928015232 -52.063464515078 + 45.524409552869 -52.063464515078 3626.874396657373 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.770894 0.000000 1.763461 + 1 0 1 0 0.250456 0.000000 1.010008 + 1 0 0 1 -0.872865 0.000000 6.174295 + + 2 2 0 0 -53.249865 0.000000 740.009834 + 2 1 1 0 -7.387837 0.000000 -42.251288 + 2 1 0 1 -0.311371 0.000000 -27.154020 + 2 0 2 0 -44.847997 0.000000 1260.506331 + 2 0 1 1 -3.579972 0.000000 14.038600 + 2 0 0 2 -62.318839 0.000000 97.925755 + + + Parallel integral file used 512 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-05 hess= 1.5D-05 energy= -644.675665 mode=downhill + new step= 1.79 predicted energy= -644.675674 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33256613 -2.30579869 0.17153988 + 2 C 6.0000 1.96595614 -0.85863198 -0.33335356 + 3 C 6.0000 0.88841759 -2.95196059 0.14228244 + 4 C 6.0000 2.04220181 -2.22344230 -0.11192641 + 5 C 6.0000 0.43476517 3.44820070 -0.30832253 + 6 C 6.0000 -0.43171753 -0.93100603 -0.05132451 + 7 C 6.0000 0.74021367 -0.22049256 -0.30151888 + 8 O 8.0000 -2.79022610 -1.02390878 0.22096105 + 9 O 8.0000 0.53343534 1.87378591 1.51847491 + 10 O 8.0000 -1.89022049 0.96721451 -0.19835720 + 11 C 6.0000 -1.79217063 -0.36294189 0.00814263 + 12 C 6.0000 0.55495159 2.11419892 0.33762309 + 13 O 8.0000 0.74124077 1.13627239 -0.60522092 + 14 H 1.0000 -2.79060391 1.27722738 -0.12418762 + 15 H 1.0000 -1.23319297 -2.85138813 0.36512580 + 16 H 1.0000 2.84155141 -0.27737470 -0.53605409 + 17 H 1.0000 0.93990652 -4.00838234 0.31413623 + 18 H 1.0000 2.99597285 -2.71297514 -0.13628133 + 19 H 1.0000 -0.40129373 3.43755383 -0.99284154 + 20 H 1.0000 0.28977919 4.20518055 0.44572289 + 21 H 1.0000 1.32920753 3.66289782 -0.87753609 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.2337369916 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.1646304563 1.1497189004 6.1676873625 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 287.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 287.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.999D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755745876 2.82D-02 3.29D-03 274.0 + 2 -644.6756741037 8.53D-04 3.44D-04 275.6 + 3 -644.6756742751 4.07D-06 9.19D-07 278.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675674275054 + One-electron energy = -2441.259014646354 + Two-electron energy = 1010.349603379739 + Nuclear repulsion energy = 786.233736991562 + + Time for solution = 13.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6199 + 3 -20.5706 + 4 -20.5692 + 5 -11.4237 + 6 -11.4150 + 7 -11.3413 + 8 -11.2775 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4981 + 15 -1.4871 + 16 -1.3912 + 17 -1.3828 + 18 -1.1914 + 19 -1.0733 + 20 -1.0644 + 21 -1.0223 + 22 -0.9256 + 23 -0.8772 + 24 -0.8369 + 25 -0.8042 + 26 -0.7346 + 27 -0.7186 + 28 -0.6994 + 29 -0.6933 + 30 -0.6752 + 31 -0.6680 + 32 -0.6479 + 33 -0.6363 + 34 -0.6258 + 35 -0.5916 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5379 + 40 -0.5226 + 41 -0.5197 + 42 -0.4870 + 43 -0.4715 + 44 -0.4641 + 45 -0.4545 + 46 -0.3657 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1694 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2564 + 55 0.2852 + 56 0.2952 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498149D+00 + MO Center= -1.5D+00, 4.6D-01, -1.5D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.332607 10 O s 83 0.294384 10 O s + 92 0.212610 11 C s 114 0.213088 13 O s + 65 0.207489 8 O s 69 0.201968 8 O s + 110 0.165353 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487140D+00 + MO Center= -5.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.344823 13 O s 110 0.286324 13 O s + 78 0.220543 9 O s 74 0.213748 9 O s + 101 0.205104 12 C s 87 -0.183856 10 O s + 83 -0.160823 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391228D+00 + MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.373079 13 O s 78 0.370038 9 O s + 74 0.351432 9 O s 110 -0.272781 13 O s + 104 0.211925 12 C pz 73 -0.160860 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382771D+00 + MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394491 8 O s 87 -0.380351 10 O s + 65 0.343568 8 O s 83 -0.300637 10 O s + 94 -0.181035 11 C py 64 -0.159463 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191427D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202298 6 C s 2 0.183097 1 C s + 56 0.176210 7 C s 11 0.170625 2 C s + 29 0.170269 4 C s 20 0.169219 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073250D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236832 4 C s 47 -0.237530 6 C s + 33 0.159807 4 C s 20 0.156626 3 C s + 51 -0.156907 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064396D+00 + MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.199734 1 C s 11 -0.186956 2 C s + 38 0.183614 5 C s 42 0.176405 5 C s + 56 -0.162794 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022256D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268357 5 C s 42 0.266928 5 C s + 20 -0.172573 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.255743D-01 + MO Center= -2.4D-01, -6.2D-01, -9.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219452 11 C s 29 0.188908 4 C s + 85 -0.162357 10 O py 33 0.159501 4 C s + 84 0.154000 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772197D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243543 13 O py 20 -0.170842 3 C s + 116 0.153038 13 O py 11 0.150239 2 C s + 49 -0.150711 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.369478D-01 + MO Center= -6.5D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215153 7 C px 85 -0.207829 10 O py + 48 -0.159024 6 C px 92 0.156562 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041723D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.189236 13 O py 58 0.181304 7 C py + 85 0.179657 10 O py 94 -0.163934 11 C py + 101 -0.155171 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346171D-01 + MO Center= -3.4D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206713 11 C py 85 0.198532 10 O py + 13 0.170331 2 C py 22 -0.166494 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.185719D-01 + MO Center= -8.1D-01, -3.2D-01, -7.8D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.272227 8 O s 84 0.239969 10 O px + 111 -0.183270 13 O px 66 -0.168623 8 O px + 67 -0.159564 8 O py 88 0.153823 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994197D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.240771 9 O py 103 0.222995 12 C py + 78 -0.213375 9 O s 77 -0.207305 9 O pz + 41 0.182672 5 C pz 101 0.178636 12 C s + 105 0.172489 12 C s 42 -0.163312 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933104D-01 + MO Center= 2.9D-01, 7.9D-01, 2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289611 13 O pz 103 -0.193010 12 C py + 117 0.187342 13 O pz 77 -0.176854 9 O pz + 78 -0.176337 9 O s 42 0.150434 5 C s + + Vector 30 Occ=2.000000D+00 E=-6.751594D-01 + MO Center= -2.1D-02, -4.0D-01, 5.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202639 10 O px 57 0.179493 7 C px + 111 0.158503 13 O px 67 -0.153950 8 O py + 22 0.153149 3 C py 69 0.153380 8 O s + + Vector 31 Occ=2.000000D+00 E=-6.679628D-01 + MO Center= 3.0D-01, -5.3D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208164 8 O px 31 0.171339 4 C py + 111 -0.171376 13 O px 30 -0.162418 4 C px + 22 0.157702 3 C py 51 -0.155103 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479465D-01 + MO Center= -1.6D+00, 2.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400955 10 O pz 90 0.279539 10 O pz + 95 0.275166 11 C pz 68 0.230337 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362945D-01 + MO Center= 2.8D-01, 6.6D-02, -3.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208231 1 C px 12 0.208457 2 C px + 39 0.172525 5 C px 57 -0.152841 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258405D-01 + MO Center= 6.4D-01, -6.1D-01, -6.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245694 1 C py 13 0.201170 2 C py + 12 0.188483 2 C px 49 -0.187356 6 C py + 122 0.180288 16 H s 120 -0.155451 15 H s + 39 -0.151488 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.915988D-01 + MO Center= -9.0D-01, -4.1D-02, -5.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287923 10 O px 66 0.263306 8 O px + 88 0.185565 10 O px 93 -0.185071 11 C px + 70 0.168921 8 O px 85 0.169362 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853281D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299032 9 O pz 41 0.270767 5 C pz + 113 0.255958 13 O pz 104 -0.218083 12 C pz + 117 0.192090 13 O pz 81 0.180707 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.765826D-01 + MO Center= 2.9D-01, 1.8D+00, -8.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266130 5 C py 41 0.238303 5 C pz + 130 0.235681 20 H s 22 -0.174854 3 C py + 131 0.171241 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619902D-01 + MO Center= 7.4D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300663 13 O px 39 0.280629 5 C px + 115 -0.215819 13 O px 21 0.200392 3 C px + 30 -0.185128 4 C px 43 0.171650 5 C px + 3 -0.168335 1 C px 128 -0.158653 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.379459D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221100 4 C py 22 -0.203123 3 C py + 4 0.187797 1 C py 13 -0.186189 2 C py + 124 0.161626 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.226469D-01 + MO Center= 5.7D-01, -3.2D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228574 9 O px 30 -0.205928 4 C px + 57 -0.202974 7 C px 3 -0.190485 1 C px + 21 0.190314 3 C px 12 0.163575 2 C px + 79 0.161675 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197284D-01 + MO Center= 3.7D-01, -7.6D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217899 13 O pz 86 0.198924 10 O pz + 5 -0.179383 1 C pz 117 0.173989 13 O pz + 32 -0.168691 4 C pz 90 0.162370 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.870406D-01 + MO Center= -1.5D+00, -2.0D-01, 8.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395904 8 O pz 86 -0.321763 10 O pz + 72 0.303653 8 O pz 90 -0.281655 10 O pz + 111 -0.163546 13 O px 95 0.156839 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715231D-01 + MO Center= -5.9D-01, 4.9D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.315572 13 O px 75 -0.310736 9 O px + 67 0.298939 8 O py 115 0.268237 13 O px + 79 -0.240469 9 O px 71 0.215329 8 O py + 86 -0.182041 10 O pz 51 0.175267 6 C s + 90 -0.153985 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640538D-01 + MO Center= -1.2D+00, -2.2D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356055 8 O py 66 -0.269731 8 O px + 71 0.256995 8 O py 52 -0.245780 6 C px + 75 0.226169 9 O px 89 0.185364 10 O py + 70 -0.183721 8 O px 85 0.184419 10 O py + 48 -0.176421 6 C px 111 -0.174565 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545302D-01 + MO Center= 3.4D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528240 9 O py 80 0.381595 9 O py + 114 0.186525 13 O s 117 0.185914 13 O pz + 113 0.180856 13 O pz 40 0.158144 5 C py + 42 -0.152940 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656897D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322610 6 C pz 54 0.291472 6 C pz + 32 -0.284634 4 C pz 36 -0.235538 4 C pz + 14 -0.212020 2 C pz 5 0.181777 1 C pz + 18 -0.174441 2 C pz 68 -0.171913 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538820D-01 + MO Center= 8.1D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295590 3 C pz 59 -0.294257 7 C pz + 27 0.252452 3 C pz 14 -0.243411 2 C pz + 5 0.230972 1 C pz 63 -0.216518 7 C pz + 18 -0.209093 2 C pz 9 0.194544 1 C pz + 113 0.150434 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.423726D-02 + MO Center= -9.1D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427067 4 C pz 54 0.380511 6 C pz + 9 -0.310962 1 C pz 63 -0.277642 7 C pz + 72 -0.266969 8 O pz 95 0.266221 11 C pz + 99 0.267275 11 C pz 32 0.264774 4 C pz + 50 0.217143 6 C pz 68 -0.215125 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279274D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502681 1 C pz 18 0.488844 2 C pz + 27 -0.480209 3 C pz 63 -0.460134 7 C pz + 59 -0.304654 7 C pz 5 0.272107 1 C pz + 14 0.264077 2 C pz 23 -0.255457 3 C pz + 105 0.150838 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694082D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.578995 12 C px 129 0.529877 19 H s + 133 -0.497598 21 H s 102 0.487650 12 C px + 79 -0.452234 9 O px 75 -0.338467 9 O px + 43 0.313272 5 C px 61 -0.291415 7 C px + 15 0.264079 2 C s 51 -0.249758 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118124D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385349 14 H s 87 -0.855258 10 O s + 42 -0.663487 5 C s 129 0.544643 19 H s + 96 0.493788 11 C s 52 0.470253 6 C px + 88 0.454653 10 O px 60 -0.436346 7 C s + 133 0.360532 21 H s 33 -0.334538 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199205D-01 + MO Center= -4.6D-01, -1.1D+00, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601454 11 C pz 36 -0.531736 4 C pz + 95 0.430626 11 C pz 27 0.397235 3 C pz + 18 0.372058 2 C pz 72 -0.367080 8 O pz + 54 -0.335244 6 C pz 68 -0.250792 8 O pz + 32 -0.225884 4 C pz 90 -0.219538 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332813D-01 + MO Center= 1.5D+00, -1.8D+00, -8.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.196294 18 H s 33 -0.999772 4 C s + 125 0.963642 17 H s 123 0.912270 16 H s + 24 -0.832755 3 C s 15 -0.608791 2 C s + 42 0.601120 5 C s 121 0.549321 15 H s + 34 -0.499716 4 C px 6 -0.464853 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.563988D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361008 5 C s 133 -1.369040 21 H s + 131 -0.991070 20 H s 129 -0.906804 19 H s + 119 0.578146 14 H s 105 -0.520559 12 C s + 123 -0.468862 16 H s 44 0.368394 5 C py + 16 0.345524 2 C px 114 0.325178 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851754D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.389107 17 H s 123 1.366868 16 H s + 24 1.301131 3 C s 15 -0.879708 2 C s + 131 -0.872097 20 H s 121 -0.854645 15 H s + 26 -0.658997 3 C py 16 -0.623311 2 C px + 17 -0.547829 2 C py 7 -0.525806 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952124D-01 + MO Center= 5.5D-01, 1.6D+00, -5.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402352 20 H s 45 -1.024665 5 C pz + 127 0.854459 18 H s 129 -0.858101 19 H s + 33 -0.807401 4 C s 121 -0.793282 15 H s + 6 0.713764 1 C s 133 -0.665980 21 H s + 123 0.594670 16 H s 24 0.538131 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138209D-01 + MO Center= 2.4D+00, -1.3D+00, -2.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.937816 18 H s 123 -1.614694 16 H s + 6 1.430364 1 C s 34 -1.369997 4 C px + 16 1.243452 2 C px 33 -0.877512 4 C s + 60 0.739463 7 C s 35 0.598632 4 C py + 51 -0.587230 6 C s 121 -0.563405 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.203259D-01 + MO Center= 3.0D-01, 1.9D-01, -1.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.348374 17 H s 26 1.157113 3 C py + 121 -1.157570 15 H s 43 -0.997324 5 C px + 133 0.971445 21 H s 129 -0.957472 19 H s + 7 -0.861737 1 C px 15 0.816119 2 C s + 62 0.796655 7 C py 16 -0.769885 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305829D-01 + MO Center= 1.1D-01, 5.7D-01, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.383702 15 H s 129 -1.310217 19 H s + 43 -1.130150 5 C px 125 -1.133325 17 H s + 133 1.103640 21 H s 26 -1.066267 3 C py + 7 1.020048 1 C px 60 0.740456 7 C s + 51 -0.714783 6 C s 52 -0.706821 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.515438D-01 + MO Center= 3.4D-01, 4.3D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.732073 12 C s 44 1.073132 5 C py + 15 -0.890662 2 C s 114 -0.874159 13 O s + 121 0.800304 15 H s 131 -0.581927 20 H s + 8 0.527615 1 C py 35 0.520931 4 C py + 9 -0.499979 1 C pz 60 0.496450 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.705799D-01 + MO Center= 3.6D-01, -9.8D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.672418 15 H s 8 0.657578 1 C py + 62 0.646710 7 C py 54 -0.628330 6 C pz + 24 0.598735 3 C s 114 -0.590564 13 O s + 15 -0.580424 2 C s 35 0.534308 4 C py + 96 -0.500779 11 C s 18 -0.462010 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064263D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.169353 12 C s 42 2.005580 5 C s + 44 -1.630723 5 C py 107 -1.499611 12 C py + 45 1.004653 5 C pz 33 0.711688 4 C s + 108 0.713827 12 C pz 96 -0.651243 11 C s + 17 0.549025 2 C py 16 -0.451849 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.210239D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.856199 7 C s 33 -1.755199 4 C s + 24 1.663622 3 C s 26 1.267516 3 C py + 34 1.140032 4 C px 96 1.071476 11 C s + 51 -1.015383 6 C s 15 -0.992994 2 C s + 69 -0.997070 8 O s 17 -0.935869 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294007D-01 + MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.145770 11 C s 6 1.594695 1 C s + 60 -1.339772 7 C s 52 1.086466 6 C px + 25 0.897909 3 C px 33 -0.873019 4 C s + 87 -0.766025 10 O s 89 0.763810 10 O py + 62 0.723782 7 C py 15 0.715812 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576035D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.877228 11 C s 33 1.705843 4 C s + 6 -1.466444 1 C s 69 -1.340564 8 O s + 25 -1.294309 3 C px 97 -1.052490 11 C px + 34 -1.027007 4 C px 17 0.912921 2 C py + 53 -0.852082 6 C py 78 -0.801787 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.845677D-01 + MO Center= 2.1D-01, 7.5D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.735806 9 O s 108 1.712637 12 C pz + 60 1.669251 7 C s 96 -1.213560 11 C s + 33 -1.123724 4 C s 105 1.103548 12 C s + 42 1.057881 5 C s 107 -1.030573 12 C py + 8 -0.867334 1 C py 16 0.800455 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982624D-01 + MO Center= 1.1D+00, -1.1D+00, 5.3D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.654304 3 C s 15 -1.877505 2 C s + 35 1.813396 4 C py 7 -1.589900 1 C px + 17 1.463556 2 C py 108 1.092435 12 C pz + 60 -1.049700 7 C s 26 0.983292 3 C py + 114 0.977957 13 O s 33 0.941644 4 C s + + Vector 68 Occ=0.000000D+00 E= 4.990630D-01 + MO Center= 9.3D-02, -7.0D-01, 9.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.033907 6 C py 15 1.955643 2 C s + 8 1.857885 1 C py 6 1.605481 1 C s + 97 -1.518210 11 C px 60 -1.331967 7 C s + 16 -1.140233 2 C px 51 -1.138578 6 C s + 108 1.090874 12 C pz 35 -1.007935 4 C py + + Vector 69 Occ=0.000000D+00 E= 5.390679D-01 + MO Center= 2.9D-01, 2.6D-01, -4.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.567778 7 C s 51 2.243921 6 C s + 17 -1.554074 2 C py 108 1.460635 12 C pz + 98 1.361574 11 C py 6 -1.290338 1 C s + 116 1.144162 13 O py 8 -1.109292 1 C py + 53 -1.050143 6 C py 107 1.055005 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01712918 y = -0.01584455 z = 0.08452111 + + moments of inertia (a.u.) + ------------------ + 2438.191705223674 58.785809798061 43.320003277160 + 58.785809798061 1560.749944904561 -53.290556199845 + 43.320003277160 -53.290556199845 3627.345749835318 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.758138 0.000000 2.164630 + 1 0 1 0 0.248065 0.000000 1.149719 + 1 0 0 1 -0.871892 0.000000 6.167687 + + 2 2 0 0 -53.288642 0.000000 739.437964 + 2 1 1 0 -7.440755 0.000000 -43.556936 + 2 1 0 1 -0.361566 0.000000 -26.003465 + 2 0 2 0 -44.830088 0.000000 1261.244226 + 2 0 1 1 -3.600787 0.000000 14.682734 + 2 0 0 2 -62.327349 0.000000 98.009911 + + + Parallel integral file used 512 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628459 -4.357328 0.324163 -0.000386 0.000228 0.000174 + 2 C 3.715118 -1.622579 -0.629947 0.000095 0.000914 0.000005 + 3 C 1.678866 -5.578397 0.268875 0.000101 -0.000375 0.000139 + 4 C 3.859202 -4.201697 -0.211510 0.000346 -0.000423 -0.000088 + 5 C 0.821587 6.516154 -0.582645 0.000311 -0.000250 -0.000979 + 6 C -0.815828 -1.759346 -0.096989 -0.000099 0.001025 -0.000846 + 7 C 1.398801 -0.416671 -0.569788 -0.000023 -0.000985 0.000629 + 8 O -5.272763 -1.934907 0.417556 0.000060 -0.000044 -0.000191 + 9 O 1.008047 3.540942 2.869501 0.000370 -0.000249 0.000484 + 10 O -3.571999 1.827770 -0.374841 0.000786 -0.000226 -0.000411 + 11 C -3.386711 -0.685861 0.015387 -0.000357 -0.000031 0.000858 + 12 C 1.048706 3.995257 0.638015 -0.000588 0.001068 0.000369 + 13 O 1.400742 2.147243 -1.143702 -0.000094 -0.000097 -0.001194 + 14 H -5.273477 2.413610 -0.234681 -0.000406 -0.000112 0.000184 + 15 H -2.330397 -5.388342 0.689988 0.000044 -0.000204 -0.000074 + 16 H 5.369754 -0.524162 -1.012995 -0.000036 -0.000151 0.000088 + 17 H 1.776166 -7.574744 0.593631 -0.000013 -0.000008 -0.000105 + 18 H 5.661568 -5.126780 -0.257534 -0.000016 -0.000070 0.000089 + 19 H -0.758335 6.496035 -1.876198 0.000101 -0.000032 0.000312 + 20 H 0.547603 7.946639 0.842294 -0.000130 0.000091 0.000204 + 21 H 2.511838 6.921873 -1.658303 -0.000066 -0.000070 0.000355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.78 | + ---------------------------------------- + | WALL | 0.07 | 12.78 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -644.67567428 -4.9D-05 0.00091 0.00018 0.01948 0.05425 315.9 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38173 0.00035 + 2 Stretch 1 6 1.39626 0.00032 + 3 Stretch 1 15 1.07064 0.00005 + 4 Stretch 2 4 1.38476 0.00054 + 5 Stretch 2 7 1.38227 0.00013 + 6 Stretch 2 16 1.07033 -0.00013 + 7 Stretch 3 4 1.38801 0.00013 + 8 Stretch 3 17 1.07155 -0.00001 + 9 Stretch 4 18 1.07234 0.00002 + 10 Stretch 5 12 1.48703 -0.00020 + 11 Stretch 5 19 1.08059 -0.00028 + 12 Stretch 5 20 1.07825 0.00022 + 13 Stretch 5 21 1.08172 -0.00026 + 14 Stretch 6 7 1.39314 -0.00008 + 15 Stretch 6 11 1.47549 -0.00022 + 16 Stretch 7 13 1.39034 0.00055 + 17 Stretch 8 11 1.21585 -0.00006 + 18 Stretch 9 12 1.20527 0.00052 + 19 Stretch 10 11 1.34966 -0.00033 + 20 Stretch 10 14 0.95514 0.00036 + 21 Stretch 12 13 1.37113 0.00091 + 22 Bend 1 3 4 119.53600 -0.00007 + 23 Bend 1 3 17 120.00732 0.00003 + 24 Bend 1 6 7 118.10530 -0.00002 + 25 Bend 1 6 11 115.98416 -0.00021 + 26 Bend 2 4 3 120.05430 -0.00013 + 27 Bend 2 4 18 119.68781 0.00011 + 28 Bend 2 7 6 120.97336 0.00019 + 29 Bend 2 7 13 116.41213 -0.00011 + 30 Bend 3 1 6 121.32056 0.00005 + 31 Bend 3 1 15 120.58789 -0.00013 + 32 Bend 3 4 18 120.25780 0.00002 + 33 Bend 4 2 7 120.01008 -0.00003 + 34 Bend 4 2 16 121.36439 -0.00005 + 35 Bend 4 3 17 120.45665 0.00003 + 36 Bend 5 12 9 127.09123 0.00016 + 37 Bend 5 12 13 110.61640 -0.00010 + 38 Bend 6 1 15 118.09143 0.00008 + 39 Bend 6 7 13 122.51644 -0.00008 + 40 Bend 6 11 8 123.68536 0.00004 + 41 Bend 6 11 10 116.12021 -0.00016 + 42 Bend 7 2 16 118.62480 0.00007 + 43 Bend 7 6 11 125.91000 0.00022 + 44 Bend 7 13 12 123.07225 -0.00013 + 45 Bend 8 11 10 120.19329 0.00011 + 46 Bend 9 12 13 122.26722 -0.00007 + 47 Bend 11 10 14 112.11609 -0.00025 + 48 Bend 12 5 19 109.19989 -0.00003 + 49 Bend 12 5 20 109.68751 -0.00007 + 50 Bend 12 5 21 109.86474 -0.00006 + 51 Bend 19 5 20 110.23554 -0.00000 + 52 Bend 19 5 21 107.96110 0.00013 + 53 Bend 20 5 21 109.86683 0.00003 + 54 Torsion 1 3 4 2 0.03877 -0.00002 + 55 Torsion 1 3 4 18 179.93491 -0.00003 + 56 Torsion 1 6 7 2 0.23992 -0.00002 + 57 Torsion 1 6 7 13 176.50878 -0.00005 + 58 Torsion 1 6 11 8 -0.80109 -0.00007 + 59 Torsion 1 6 11 10 179.58848 0.00007 + 60 Torsion 2 4 3 17 179.97583 -0.00003 + 61 Torsion 2 7 6 11 179.96226 -0.00007 + 62 Torsion 2 7 13 12 -107.27294 0.00015 + 63 Torsion 3 1 6 7 -0.20819 -0.00000 + 64 Torsion 3 1 6 11 -179.95801 0.00004 + 65 Torsion 3 4 2 7 -0.00691 -0.00001 + 66 Torsion 3 4 2 16 -179.69302 0.00000 + 67 Torsion 4 2 7 6 -0.13609 0.00003 + 68 Torsion 4 2 7 13 -176.62344 0.00005 + 69 Torsion 4 3 1 6 0.07156 0.00002 + 70 Torsion 4 3 1 15 179.94270 -0.00001 + 71 Torsion 5 12 13 7 -172.78678 -0.00004 + 72 Torsion 6 1 3 17 -179.86579 0.00003 + 73 Torsion 6 7 2 16 179.55856 0.00002 + 74 Torsion 6 7 13 12 76.29881 0.00016 + 75 Torsion 6 11 10 14 -178.47351 -0.00002 + 76 Torsion 7 2 4 18 -179.90364 0.00000 + 77 Torsion 7 6 1 15 179.91756 0.00002 + 78 Torsion 7 6 11 8 179.47137 -0.00002 + 79 Torsion 7 6 11 10 -0.13905 0.00011 + 80 Torsion 7 13 12 9 8.91738 0.00007 + 81 Torsion 8 11 10 14 1.90153 0.00011 + 82 Torsion 9 12 5 19 -122.65996 -0.00004 + 83 Torsion 9 12 5 20 -1.75660 -0.00010 + 84 Torsion 9 12 5 21 119.11020 -0.00014 + 85 Torsion 11 6 1 15 0.16774 0.00007 + 86 Torsion 11 6 7 13 -3.76889 -0.00010 + 87 Torsion 13 7 2 16 3.07121 0.00004 + 88 Torsion 13 12 5 19 59.14655 0.00009 + 89 Torsion 13 12 5 20 -179.95009 0.00002 + 90 Torsion 13 12 5 21 -59.08329 -0.00001 + 91 Torsion 15 1 3 17 0.00535 0.00000 + 92 Torsion 16 2 4 18 0.41025 0.00001 + 93 Torsion 17 3 4 18 -0.12803 -0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 316.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 316.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756273625 2.17D-02 2.60D-03 300.4 + 2 -644.6756841285 4.43D-04 1.23D-04 302.4 + 3 -644.6756841554 3.31D-06 7.65D-07 304.7 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675684155411 + One-electron energy = -2441.719055009684 + Two-electron energy = 1010.576663096754 + Nuclear repulsion energy = 786.466707757520 + + Time for solution = 13.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6201 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3415 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2452 + 14 -1.4983 + 15 -1.4875 + 16 -1.3915 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8776 + 24 -0.8371 + 25 -0.8045 + 26 -0.7347 + 27 -0.7188 + 28 -0.6994 + 29 -0.6935 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6363 + 34 -0.6258 + 35 -0.5915 + 36 -0.5853 + 37 -0.5766 + 38 -0.5621 + 39 -0.5382 + 40 -0.5225 + 41 -0.5198 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1697 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498318D+00 + MO Center= -1.4D+00, 5.0D-01, 2.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327983 10 O s 83 0.290277 10 O s + 114 0.222689 13 O s 92 0.209232 11 C s + 65 0.203906 8 O s 69 0.198587 8 O s + 110 0.173197 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487506D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340880 13 O s 110 0.283132 13 O s + 78 0.215908 9 O s 74 0.209390 9 O s + 101 0.201866 12 C s 87 -0.192256 10 O s + 83 -0.168419 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391457D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371360 9 O s 114 -0.371923 13 O s + 74 0.352739 9 O s 110 -0.271650 13 O s + 104 0.212380 12 C pz 73 -0.161473 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382763D+00 + MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395010 8 O s 87 -0.380482 10 O s + 65 0.344038 8 O s 83 -0.300796 10 O s + 94 -0.180919 11 C py 64 -0.159681 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191595D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202114 6 C s 2 0.183071 1 C s + 56 0.176191 7 C s 11 0.170717 2 C s + 29 0.170414 4 C s 20 0.169300 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073339D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236724 4 C s 47 -0.237284 6 C s + 33 0.159648 4 C s 20 0.157057 3 C s + 51 -0.156572 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064547D+00 + MO Center= 5.8D-01, 9.1D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200407 1 C s 11 -0.187717 2 C s + 38 0.182013 5 C s 42 0.174782 5 C s + 56 -0.163061 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022196D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269191 5 C s 42 0.267651 5 C s + 20 -0.171911 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258200D-01 + MO Center= -2.3D-01, -6.1D-01, -9.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219240 11 C s 29 0.188681 4 C s + 85 -0.162818 10 O py 33 0.159202 4 C s + 84 0.153676 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.776115D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244331 13 O py 20 -0.170913 3 C s + 116 0.153532 13 O py 49 -0.150197 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371463D-01 + MO Center= -6.2D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215541 7 C px 85 -0.208141 10 O py + 48 -0.159072 6 C px 92 0.156294 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044923D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188822 13 O py 58 0.181674 7 C py + 85 0.179970 10 O py 94 -0.164401 11 C py + 101 -0.154150 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347159D-01 + MO Center= -3.1D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206937 11 C py 85 0.198426 10 O py + 13 0.170630 2 C py 22 -0.166699 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187951D-01 + MO Center= -8.0D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271182 8 O s 84 0.239970 10 O px + 111 -0.184493 13 O px 66 -0.168005 8 O px + 67 -0.158664 8 O py 88 0.153983 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993947D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.241699 9 O py 103 0.225539 12 C py + 78 -0.211937 9 O s 77 -0.206209 9 O pz + 41 0.183140 5 C pz 101 0.178782 12 C s + 105 0.173936 12 C s 42 -0.165624 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935128D-01 + MO Center= 2.9D-01, 7.9D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289970 13 O pz 103 -0.189687 12 C py + 117 0.187779 13 O pz 77 -0.179458 9 O pz + 78 -0.179873 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752473D-01 + MO Center= -2.8D-02, -4.1D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203845 10 O px 57 0.179838 7 C px + 111 0.158466 13 O px 67 -0.154579 8 O py + 69 0.154056 8 O s 22 0.152828 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680918D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208908 8 O px 31 0.171753 4 C py + 111 -0.170951 13 O px 30 -0.162384 4 C px + 22 0.158331 3 C py 51 -0.155065 6 C s + 94 -0.150088 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479981D-01 + MO Center= -1.6D+00, 2.5D-01, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401133 10 O pz 90 0.279777 10 O pz + 95 0.275131 11 C pz 68 0.229900 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.363093D-01 + MO Center= 2.7D-01, 5.7D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208150 1 C px 12 0.207706 2 C px + 39 0.170706 5 C px 57 -0.152448 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258330D-01 + MO Center= 6.5D-01, -6.2D-01, -6.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245391 1 C py 13 0.201126 2 C py + 12 0.189731 2 C px 49 -0.187260 6 C py + 122 0.180835 16 H s 120 -0.155908 15 H s + 39 -0.150131 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.914746D-01 + MO Center= -8.8D-01, -3.9D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.286937 10 O px 66 0.262874 8 O px + 88 0.185164 10 O px 93 -0.183641 11 C px + 70 0.168674 8 O px 85 0.168813 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852782D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299010 9 O pz 41 0.271015 5 C pz + 113 0.255250 13 O pz 104 -0.217934 12 C pz + 117 0.191648 13 O pz 81 0.180654 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.765706D-01 + MO Center= 2.8D-01, 1.8D+00, -8.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266460 5 C py 41 0.237399 5 C pz + 130 0.235439 20 H s 22 -0.174028 3 C py + 131 0.170974 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620669D-01 + MO Center= 7.4D-01, 9.2D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300558 13 O px 39 0.281674 5 C px + 115 -0.215915 13 O px 21 0.199802 3 C px + 30 -0.184714 4 C px 43 0.172117 5 C px + 3 -0.167674 1 C px 128 -0.159784 19 H s + 132 0.150183 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.381991D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221540 4 C py 22 -0.204125 3 C py + 4 0.188017 1 C py 13 -0.186794 2 C py + 124 0.162259 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225196D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.227172 9 O px 30 -0.205743 4 C px + 57 -0.203627 7 C px 3 -0.189985 1 C px + 21 0.190712 3 C px 12 0.164500 2 C px + 79 0.160679 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197507D-01 + MO Center= 3.7D-01, -7.5D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218069 13 O pz 86 0.198906 10 O pz + 5 -0.179430 1 C pz 117 0.174117 13 O pz + 32 -0.168800 4 C pz 90 0.162309 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871953D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394951 8 O pz 86 -0.320492 10 O pz + 72 0.302861 8 O pz 90 -0.280713 10 O pz + 111 -0.165848 13 O px 95 0.156885 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715370D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311750 13 O px 75 -0.308826 9 O px + 67 0.301251 8 O py 115 0.265175 13 O px + 79 -0.238811 9 O px 71 0.216940 8 O py + 86 -0.183982 10 O pz 51 0.175710 6 C s + 90 -0.155660 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639925D-01 + MO Center= -1.2D+00, -8.1D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354953 8 O py 66 -0.267787 8 O px + 71 0.256154 8 O py 52 -0.244699 6 C px + 75 0.228799 9 O px 89 0.184658 10 O py + 85 0.183630 10 O py 70 -0.182371 8 O px + 48 -0.175755 6 C px 79 0.173820 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543815D-01 + MO Center= 3.4D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528266 9 O py 80 0.381633 9 O py + 114 0.187134 13 O s 117 0.184481 13 O pz + 113 0.179138 13 O pz 40 0.157898 5 C py + 42 -0.153084 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657612D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322318 6 C pz 54 0.291204 6 C pz + 32 -0.284238 4 C pz 36 -0.235153 4 C pz + 14 -0.213443 2 C pz 5 0.183314 1 C pz + 18 -0.175678 2 C pz 68 -0.172055 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538789D-01 + MO Center= 8.1D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296077 3 C pz 59 -0.294640 7 C pz + 27 0.252814 3 C pz 14 -0.242260 2 C pz + 5 0.229730 1 C pz 63 -0.216847 7 C pz + 18 -0.208188 2 C pz 9 0.193625 1 C pz + 113 0.151304 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.419795D-02 + MO Center= -9.0D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426892 4 C pz 54 0.380589 6 C pz + 9 -0.310966 1 C pz 63 -0.277560 7 C pz + 72 -0.267245 8 O pz 95 0.266421 11 C pz + 99 0.267548 11 C pz 32 0.264685 4 C pz + 50 0.217075 6 C pz 68 -0.215352 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279316D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502873 1 C pz 18 0.488773 2 C pz + 27 -0.480377 3 C pz 63 -0.460113 7 C pz + 59 -0.304653 7 C pz 5 0.272067 1 C pz + 14 0.263969 2 C pz 23 -0.255441 3 C pz + 105 0.150306 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697208D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577937 12 C px 129 0.532540 19 H s + 133 -0.496516 21 H s 102 0.486982 12 C px + 79 -0.451570 9 O px 75 -0.337803 9 O px + 43 0.313632 5 C px 61 -0.291497 7 C px + 15 0.265627 2 C s 51 -0.250428 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116908D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385046 14 H s 87 -0.856135 10 O s + 42 -0.666423 5 C s 129 0.546657 19 H s + 96 0.493691 11 C s 52 0.470386 6 C px + 88 0.453990 10 O px 60 -0.434550 7 C s + 133 0.362050 21 H s 33 -0.334011 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.198973D-01 + MO Center= -4.6D-01, -1.1D+00, -1.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602178 11 C pz 36 -0.531299 4 C pz + 95 0.430758 11 C pz 27 0.395832 3 C pz + 18 0.373136 2 C pz 72 -0.367290 8 O pz + 54 -0.336415 6 C pz 68 -0.250972 8 O pz + 32 -0.225645 4 C pz 90 -0.219956 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332724D-01 + MO Center= 1.5D+00, -1.8D+00, -8.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197833 18 H s 33 -1.001517 4 C s + 125 0.965642 17 H s 123 0.912098 16 H s + 24 -0.834113 3 C s 15 -0.607394 2 C s + 42 0.600301 5 C s 121 0.549624 15 H s + 34 -0.499942 4 C px 6 -0.464589 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566875D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360120 5 C s 133 -1.370251 21 H s + 131 -0.993608 20 H s 129 -0.902272 19 H s + 119 0.580496 14 H s 105 -0.517930 12 C s + 123 -0.466236 16 H s 44 0.370365 5 C py + 16 0.343406 2 C px 114 0.325440 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852526D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391600 17 H s 123 1.373766 16 H s + 24 1.305607 3 C s 15 -0.885579 2 C s + 121 -0.862721 15 H s 131 -0.857613 20 H s + 26 -0.660629 3 C py 16 -0.625239 2 C px + 17 -0.552032 2 C py 7 -0.531187 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953814D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412851 20 H s 45 -1.030360 5 C pz + 129 -0.856717 19 H s 127 0.851144 18 H s + 33 -0.801021 4 C s 121 -0.785974 15 H s + 6 0.709908 1 C s 133 -0.673895 21 H s + 123 0.578490 16 H s 24 0.525317 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138847D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.936762 18 H s 123 -1.618937 16 H s + 6 1.431525 1 C s 34 -1.369659 4 C px + 16 1.244874 2 C px 33 -0.874297 4 C s + 60 0.738940 7 C s 35 0.600179 4 C py + 51 -0.590408 6 C s 131 -0.567283 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203788D-01 + MO Center= 3.0D-01, 1.6D-01, -1.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.354281 17 H s 26 1.166401 3 C py + 121 -1.162133 15 H s 43 -0.995354 5 C px + 133 0.964253 21 H s 129 -0.956543 19 H s + 7 -0.869347 1 C px 15 0.813578 2 C s + 62 0.803143 7 C py 16 -0.780127 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306136D-01 + MO Center= 8.8D-02, 5.7D-01, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.387940 15 H s 129 -1.315609 19 H s + 43 -1.130135 5 C px 125 -1.130788 17 H s + 133 1.098775 21 H s 26 -1.062042 3 C py + 7 1.020448 1 C px 60 0.740874 7 C s + 51 -0.710256 6 C s 52 -0.705462 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.517471D-01 + MO Center= 3.4D-01, 4.4D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.727910 12 C s 44 1.074093 5 C py + 15 -0.887894 2 C s 114 -0.874722 13 O s + 121 0.787293 15 H s 131 -0.581893 20 H s + 8 0.522144 1 C py 35 0.518144 4 C py + 9 -0.499428 1 C pz 42 -0.490853 5 C s + + Vector 61 Occ=0.000000D+00 E= 3.707941D-01 + MO Center= 3.6D-01, -9.7D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.670576 15 H s 8 0.656108 1 C py + 62 0.646763 7 C py 54 -0.627854 6 C pz + 24 0.597888 3 C s 114 -0.596680 13 O s + 15 -0.579543 2 C s 35 0.533009 4 C py + 96 -0.509217 11 C s 18 -0.462094 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064733D-01 + MO Center= 4.3D-01, 2.3D+00, -2.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.168551 12 C s 42 2.008315 5 C s + 44 -1.630936 5 C py 107 -1.499429 12 C py + 45 1.004255 5 C pz 108 0.720656 12 C pz + 33 0.712134 4 C s 96 -0.644553 11 C s + 17 0.549847 2 C py 16 -0.455900 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211268D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846447 7 C s 33 -1.759955 4 C s + 24 1.668367 3 C s 26 1.266114 3 C py + 34 1.142458 4 C px 96 1.086469 11 C s + 51 -1.019056 6 C s 69 -0.999878 8 O s + 15 -0.988916 2 C s 17 -0.937811 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293085D-01 + MO Center= -7.7D-01, -3.8D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132828 11 C s 6 1.595778 1 C s + 60 -1.349707 7 C s 52 1.092440 6 C px + 25 0.897542 3 C px 33 -0.867538 4 C s + 87 -0.764478 10 O s 89 0.763281 10 O py + 62 0.735230 7 C py 15 0.716786 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576752D-01 + MO Center= -4.2D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.890563 11 C s 33 1.701234 4 C s + 6 -1.458226 1 C s 69 -1.343983 8 O s + 25 -1.289667 3 C px 97 -1.055985 11 C px + 34 -1.028614 4 C px 17 0.906065 2 C py + 53 -0.850160 6 C py 78 -0.805204 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848536D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.735565 9 O s 108 1.712072 12 C pz + 60 1.674347 7 C s 96 -1.204529 11 C s + 33 -1.130146 4 C s 105 1.108074 12 C s + 42 1.054735 5 C s 107 -1.028314 12 C py + 8 -0.883651 1 C py 16 0.803994 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984472D-01 + MO Center= 1.1D+00, -1.6D+00, -2.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.454783 3 C s 15 2.403120 2 C s + 35 -2.037820 4 C py 7 1.541785 1 C px + 17 -1.464808 2 C py 6 1.178793 1 C s + 52 -1.176228 6 C px 97 -1.113517 11 C px + 33 -1.050870 4 C s 26 -0.933787 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990440D-01 + MO Center= 4.1D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.090064 6 C py 8 1.963211 1 C py + 60 -1.602865 7 C s 108 1.384717 12 C pz + 6 1.303072 1 C s 15 1.264760 2 C s + 97 -1.222209 11 C px 51 -1.198272 6 C s + 78 -1.084967 9 O s 16 -1.047313 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.393840D-01 + MO Center= 2.8D-01, 2.6D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.567367 7 C s 51 2.247058 6 C s + 17 -1.558863 2 C py 108 1.452951 12 C pz + 98 1.372780 11 C py 6 -1.290341 1 C s + 116 1.141781 13 O py 8 -1.099733 1 C py + 107 1.062264 12 C py 53 -1.036146 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 11 0 5632 5632 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01525929 y = -0.01484703 z = 0.08538463 + + moments of inertia (a.u.) + ------------------ + 2437.829897399562 62.553277830248 43.874162531230 + 62.553277830248 1558.246527361522 -54.326525605436 + 43.874162531230 -54.326525605436 3624.948088755425 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.757281 0.000000 2.320732 + 1 0 1 0 0.243760 0.000000 1.234945 + 1 0 0 1 -0.874397 0.000000 6.240237 + + 2 2 0 0 -53.321536 0.000000 738.210996 + 2 1 1 0 -7.454581 0.000000 -45.624529 + 2 1 0 1 -0.363084 0.000000 -26.294797 + 2 0 2 0 -44.835475 0.000000 1261.157375 + 2 0 1 1 -3.619993 0.000000 15.210925 + 2 0 0 2 -62.319152 0.000000 97.910213 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-1.9D-05 hess= 9.6D-06 energy= -644.675684 mode=accept + new step= 1.00 predicted energy= -644.675684 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33198291 -2.30539504 0.17172684 + 2 C 6.0000 1.96815414 -0.86139584 -0.33340296 + 3 C 6.0000 0.88776848 -2.95302174 0.14153159 + 4 C 6.0000 2.04214523 -2.22601521 -0.11309915 + 5 C 6.0000 0.42894195 3.44603454 -0.30902330 + 6 C 6.0000 -0.42910138 -0.93041462 -0.05021477 + 7 C 6.0000 0.74379417 -0.22072277 -0.30014326 + 8 O 8.0000 -2.78828390 -1.01857881 0.21803340 + 9 O 8.0000 0.52836782 1.87493883 1.51955069 + 10 O 8.0000 -1.88440157 0.97177718 -0.19501164 + 11 C 6.0000 -1.78852350 -0.35930973 0.00754757 + 12 C 6.0000 0.55335769 2.11306918 0.33847480 + 13 O 8.0000 0.74713210 1.13545310 -0.60141238 + 14 H 1.0000 -2.78308998 1.28509620 -0.12074081 + 15 H 1.0000 -1.23389125 -2.84888740 0.36511014 + 16 H 1.0000 2.84444624 -0.28082581 -0.53595545 + 17 H 1.0000 0.93792780 -4.00964241 0.31280437 + 18 H 1.0000 2.99532632 -2.71665553 -0.13857846 + 19 H 1.0000 -0.40515678 3.43087263 -0.99633027 + 20 H 1.0000 0.27891150 4.20359844 0.44308964 + 21 H 1.0000 1.32376592 3.66425370 -0.87687236 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4667077575 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.3207321398 1.2349452377 6.2402372378 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675684155411 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627357 -4.356565 0.324517 0.000057 -0.000056 0.000177 + 2 C 3.719272 -1.627802 -0.630040 -0.000052 0.000244 0.000060 + 3 C 1.677639 -5.580402 0.267456 0.000053 -0.000005 0.000082 + 4 C 3.859095 -4.206559 -0.213726 -0.000009 -0.000153 -0.000079 + 5 C 0.810583 6.512061 -0.583969 0.000128 -0.000171 -0.000332 + 6 C -0.810884 -1.758229 -0.094892 -0.000197 0.000263 -0.000501 + 7 C 1.405567 -0.417106 -0.567189 0.000177 0.000009 0.000254 + 8 O -5.269093 -1.924835 0.412023 -0.000056 0.000032 -0.000069 + 9 O 0.998470 3.543121 2.871534 0.000274 -0.000038 0.000053 + 10 O -3.561003 1.836393 -0.368519 -0.000160 -0.000048 -0.000112 + 11 C -3.379819 -0.678997 0.014263 0.000200 0.000058 0.000335 + 12 C 1.045694 3.993122 0.639625 -0.000363 0.000129 -0.000020 + 13 O 1.411875 2.145695 -1.136505 -0.000105 -0.000170 -0.000250 + 14 H -5.259277 2.428480 -0.228167 0.000117 0.000020 0.000096 + 15 H -2.331716 -5.383617 0.689958 0.000003 -0.000076 -0.000076 + 16 H 5.375224 -0.530684 -1.012809 0.000005 -0.000008 0.000065 + 17 H 1.772427 -7.577125 0.591115 -0.000023 -0.000038 -0.000099 + 18 H 5.660346 -5.133735 -0.261875 0.000007 -0.000016 0.000075 + 19 H -0.765635 6.483409 -1.882791 -0.000018 -0.000024 0.000109 + 20 H 0.527066 7.943649 0.837318 -0.000084 0.000057 0.000023 + 21 H 2.501555 6.924435 -1.657048 0.000042 -0.000011 0.000208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.84 | + ---------------------------------------- + | WALL | 0.07 | 12.85 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -644.67568416 -9.9D-06 0.00019 0.00006 0.00636 0.02047 344.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38135 0.00002 + 2 Stretch 1 6 1.39616 0.00019 + 3 Stretch 1 15 1.07062 0.00002 + 4 Stretch 2 4 1.38427 0.00017 + 5 Stretch 2 7 1.38225 -0.00005 + 6 Stretch 2 16 1.07050 -0.00001 + 7 Stretch 3 4 1.38779 -0.00002 + 8 Stretch 3 17 1.07159 0.00002 + 9 Stretch 4 18 1.07235 0.00001 + 10 Stretch 5 12 1.48712 -0.00014 + 11 Stretch 5 19 1.08090 -0.00005 + 12 Stretch 5 20 1.07800 0.00007 + 13 Stretch 5 21 1.08203 -0.00008 + 14 Stretch 6 7 1.39349 -0.00008 + 15 Stretch 6 11 1.47564 -0.00006 + 16 Stretch 7 13 1.38924 -0.00018 + 17 Stretch 8 11 1.21592 0.00002 + 18 Stretch 9 12 1.20510 0.00005 + 19 Stretch 10 11 1.34982 -0.00002 + 20 Stretch 10 14 0.95463 -0.00010 + 21 Stretch 12 13 1.36992 -0.00001 + 22 Bend 1 3 4 119.53178 -0.00002 + 23 Bend 1 3 17 120.00843 0.00000 + 24 Bend 1 6 7 118.13350 -0.00003 + 25 Bend 1 6 11 116.04072 0.00008 + 26 Bend 2 4 3 120.07696 -0.00001 + 27 Bend 2 4 18 119.65487 0.00002 + 28 Bend 2 7 6 120.91797 0.00008 + 29 Bend 2 7 13 116.43110 0.00008 + 30 Bend 3 1 6 121.31032 -0.00001 + 31 Bend 3 1 15 120.65151 -0.00003 + 32 Bend 3 4 18 120.26808 -0.00001 + 33 Bend 4 2 7 120.02889 -0.00001 + 34 Bend 4 2 16 121.39901 -0.00000 + 35 Bend 4 3 17 120.45975 0.00001 + 36 Bend 5 12 9 127.02091 0.00006 + 37 Bend 5 12 13 110.65647 -0.00005 + 38 Bend 6 1 15 118.03803 0.00004 + 39 Bend 6 7 13 122.55353 -0.00016 + 40 Bend 6 11 8 123.66949 0.00004 + 41 Bend 6 11 10 116.18119 -0.00001 + 42 Bend 7 2 16 118.57154 0.00001 + 43 Bend 7 6 11 125.82554 -0.00005 + 44 Bend 7 13 12 123.19723 -0.00005 + 45 Bend 8 11 10 120.14880 -0.00003 + 46 Bend 9 12 13 122.29854 -0.00001 + 47 Bend 11 10 14 112.26222 0.00003 + 48 Bend 12 5 19 109.19870 -0.00003 + 49 Bend 12 5 20 109.74090 0.00002 + 50 Bend 12 5 21 109.88194 -0.00005 + 51 Bend 19 5 20 110.24892 -0.00002 + 52 Bend 19 5 21 107.89594 0.00008 + 53 Bend 20 5 21 109.84751 -0.00000 + 54 Torsion 1 3 4 2 0.06829 -0.00002 + 55 Torsion 1 3 4 18 179.95614 -0.00003 + 56 Torsion 1 6 7 2 0.29175 -0.00003 + 57 Torsion 1 6 7 13 176.57412 -0.00005 + 58 Torsion 1 6 11 8 -0.82501 -0.00004 + 59 Torsion 1 6 11 10 179.43987 -0.00003 + 60 Torsion 2 4 3 17 179.99223 -0.00003 + 61 Torsion 2 7 6 11 -179.89319 -0.00008 + 62 Torsion 2 7 13 12 -107.78317 0.00003 + 63 Torsion 3 1 6 7 -0.22760 0.00000 + 64 Torsion 3 1 6 11 179.93930 0.00005 + 65 Torsion 3 4 2 7 -0.00438 -0.00000 + 66 Torsion 3 4 2 16 -179.72658 0.00001 + 67 Torsion 4 2 7 6 -0.18004 0.00003 + 68 Torsion 4 2 7 13 -176.68099 0.00006 + 69 Torsion 4 3 1 6 0.05068 0.00002 + 70 Torsion 4 3 1 15 179.91328 0.00000 + 71 Torsion 5 12 13 7 -172.37961 0.00004 + 72 Torsion 6 1 3 17 -179.87360 0.00003 + 73 Torsion 6 7 2 16 179.54996 0.00002 + 74 Torsion 6 7 13 12 75.77828 0.00005 + 75 Torsion 6 11 10 14 -178.35699 0.00005 + 76 Torsion 7 2 4 18 -179.89291 0.00000 + 77 Torsion 7 6 1 15 179.90633 0.00002 + 78 Torsion 7 6 11 8 179.35651 0.00002 + 79 Torsion 7 6 11 10 -0.37861 0.00002 + 80 Torsion 7 13 12 9 9.28949 0.00009 + 81 Torsion 8 11 10 14 1.89794 0.00005 + 82 Torsion 9 12 5 19 -122.61592 -0.00003 + 83 Torsion 9 12 5 20 -1.66370 -0.00006 + 84 Torsion 9 12 5 21 119.22402 -0.00009 + 85 Torsion 11 6 1 15 0.07322 0.00007 + 86 Torsion 11 6 7 13 -3.61082 -0.00011 + 87 Torsion 13 7 2 16 3.04901 0.00005 + 88 Torsion 13 12 5 19 59.15118 0.00003 + 89 Torsion 13 12 5 20 -179.89660 -0.00000 + 90 Torsion 13 12 5 21 -59.00889 -0.00003 + 91 Torsion 15 1 3 17 -0.01101 0.00001 + 92 Torsion 16 2 4 18 0.38489 0.00001 + 93 Torsion 17 3 4 18 -0.11992 -0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 344.4s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 344.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756785659 7.90D-03 1.15D-03 326.8 + 2 -644.6756881748 3.59D-04 6.70D-05 329.1 + 3 -644.6756881808 5.44D-06 1.52D-06 330.7 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675688180762 + One-electron energy = -2441.612392069707 + Two-electron energy = 1010.523127897229 + Nuclear repulsion energy = 786.413575991717 + + Time for solution = 12.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3915 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8777 + 24 -0.8371 + 25 -0.8046 + 26 -0.7347 + 27 -0.7188 + 28 -0.6994 + 29 -0.6935 + 30 -0.6753 + 31 -0.6681 + 32 -0.6480 + 33 -0.6363 + 34 -0.6258 + 35 -0.5915 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5383 + 40 -0.5225 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1697 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498286D+00 + MO Center= -1.4D+00, 5.0D-01, 2.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326916 10 O s 83 0.289324 10 O s + 114 0.224658 13 O s 92 0.208510 11 C s + 65 0.203156 8 O s 69 0.197887 8 O s + 110 0.174840 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487565D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339774 13 O s 110 0.282288 13 O s + 78 0.215070 9 O s 74 0.208621 9 O s + 101 0.201234 12 C s 87 -0.194114 10 O s + 83 -0.170071 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391515D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371414 9 O s 114 -0.371869 13 O s + 74 0.352856 9 O s 110 -0.271611 13 O s + 104 0.212467 12 C pz 73 -0.161525 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382760D+00 + MO Center= -2.3D+00, -1.6D-01, 3.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395080 8 O s 87 -0.380495 10 O s + 65 0.344100 8 O s 83 -0.300814 10 O s + 94 -0.180987 11 C py 64 -0.159709 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191655D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202094 6 C s 2 0.183110 1 C s + 56 0.176142 7 C s 11 0.170741 2 C s + 29 0.170462 4 C s 20 0.169314 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073336D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236955 4 C s 47 -0.237701 6 C s + 33 0.159734 4 C s 20 0.156573 3 C s + 51 -0.156827 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064562D+00 + MO Center= 5.8D-01, 9.0D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200412 1 C s 11 -0.187443 2 C s + 38 0.181860 5 C s 42 0.174690 5 C s + 56 -0.163772 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022156D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269576 5 C s 42 0.268046 5 C s + 20 -0.171626 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258213D-01 + MO Center= -2.3D-01, -6.1D-01, -9.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219154 11 C s 29 0.188593 4 C s + 85 -0.162625 10 O py 33 0.159108 4 C s + 84 0.153628 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.777171D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244321 13 O py 20 -0.171003 3 C s + 116 0.153575 13 O py 49 -0.150186 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371277D-01 + MO Center= -6.0D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215532 7 C px 85 -0.207642 10 O py + 48 -0.159385 6 C px 92 0.156188 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045649D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188673 13 O py 58 0.181634 7 C py + 85 0.180295 10 O py 94 -0.164488 11 C py + 101 -0.153909 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346851D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206821 11 C py 85 0.198221 10 O py + 13 0.170695 2 C py 22 -0.166777 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187602D-01 + MO Center= -8.0D-01, -3.2D-01, -1.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271066 8 O s 84 0.239678 10 O px + 111 -0.184553 13 O px 66 -0.167859 8 O px + 67 -0.158742 8 O py 88 0.153780 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994149D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242377 9 O py 103 0.226762 12 C py + 78 -0.210844 9 O s 77 -0.205167 9 O pz + 41 0.183257 5 C pz 101 0.178410 12 C s + 105 0.174140 12 C s 42 -0.166493 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935408D-01 + MO Center= 2.9D-01, 7.8D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289651 13 O pz 103 -0.188314 12 C py + 117 0.187669 13 O pz 77 -0.180934 9 O pz + 78 -0.181440 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752631D-01 + MO Center= -3.3D-02, -4.1D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.204102 10 O px 57 0.179792 7 C px + 111 0.158754 13 O px 67 -0.154912 8 O py + 69 0.154495 8 O s 22 0.152506 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681006D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208654 8 O px 31 0.171802 4 C py + 111 -0.170937 13 O px 30 -0.162883 4 C px + 22 0.158488 3 C py 51 -0.155320 6 C s + 94 -0.150210 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479789D-01 + MO Center= -1.6D+00, 2.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401153 10 O pz 90 0.279781 10 O pz + 95 0.275129 11 C pz 68 0.229791 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362545D-01 + MO Center= 2.7D-01, 5.5D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208501 1 C px 12 0.207935 2 C px + 39 0.170227 5 C px 57 -0.152534 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258317D-01 + MO Center= 6.5D-01, -6.2D-01, -6.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245298 1 C py 13 0.201207 2 C py + 12 0.189486 2 C px 49 -0.187285 6 C py + 122 0.180793 16 H s 120 -0.155853 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914508D-01 + MO Center= -8.9D-01, -4.4D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287010 10 O px 66 0.262819 8 O px + 88 0.185180 10 O px 93 -0.183527 11 C px + 70 0.168649 8 O px 85 0.168946 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852810D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298711 9 O pz 41 0.272403 5 C pz + 113 0.254648 13 O pz 104 -0.217478 12 C pz + 117 0.191227 13 O pz 81 0.180452 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766004D-01 + MO Center= 2.8D-01, 1.8D+00, -8.3D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266536 5 C py 41 0.235823 5 C pz + 130 0.234662 20 H s 22 -0.174291 3 C py + 131 0.170315 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620291D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300445 13 O px 39 0.282286 5 C px + 115 -0.215889 13 O px 21 0.199392 3 C px + 30 -0.184341 4 C px 43 0.172418 5 C px + 3 -0.167216 1 C px 128 -0.160060 19 H s + 132 0.150498 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.383231D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221657 4 C py 22 -0.204328 3 C py + 4 0.188140 1 C py 13 -0.186750 2 C py + 124 0.162488 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224869D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226654 9 O px 30 -0.205788 4 C px + 57 -0.203802 7 C px 3 -0.189984 1 C px + 21 0.190923 3 C px 12 0.164764 2 C px + 79 0.160332 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197242D-01 + MO Center= 3.7D-01, -7.4D-01, -9.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218064 13 O pz 86 0.198863 10 O pz + 5 -0.179463 1 C pz 117 0.174117 13 O pz + 32 -0.168833 4 C pz 90 0.162243 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871897D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394975 8 O pz 86 -0.320666 10 O pz + 72 0.302888 8 O pz 90 -0.280846 10 O pz + 111 -0.165580 13 O px 95 0.156887 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715366D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311617 13 O px 75 -0.309125 9 O px + 67 0.301174 8 O py 115 0.265144 13 O px + 79 -0.239033 9 O px 71 0.216891 8 O py + 86 -0.183861 10 O pz 51 0.175599 6 C s + 90 -0.155574 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639779D-01 + MO Center= -1.2D+00, -8.2D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354441 8 O py 66 -0.268065 8 O px + 71 0.255815 8 O py 52 -0.244509 6 C px + 75 0.228448 9 O px 89 0.184573 10 O py + 85 0.183552 10 O py 70 -0.182600 8 O px + 48 -0.175770 6 C px 79 0.173564 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543671D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528115 9 O py 80 0.381496 9 O py + 114 0.187174 13 O s 117 0.184101 13 O pz + 113 0.178701 13 O pz 40 0.157924 5 C py + 42 -0.153152 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657970D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322099 6 C pz 54 0.290930 6 C pz + 32 -0.284047 4 C pz 36 -0.234961 4 C pz + 14 -0.214013 2 C pz 5 0.183928 1 C pz + 18 -0.176164 2 C pz 68 -0.171978 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538624D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296207 3 C pz 59 -0.294857 7 C pz + 27 0.252898 3 C pz 14 -0.241632 2 C pz + 5 0.229154 1 C pz 63 -0.216954 7 C pz + 18 -0.207753 2 C pz 9 0.193203 1 C pz + 113 0.151535 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.423973D-02 + MO Center= -9.0D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426680 4 C pz 54 0.380563 6 C pz + 9 -0.310697 1 C pz 63 -0.277769 7 C pz + 72 -0.267248 8 O pz 95 0.266461 11 C pz + 99 0.267638 11 C pz 32 0.264530 4 C pz + 50 0.217067 6 C pz 68 -0.215366 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279068D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502863 1 C pz 18 0.488672 2 C pz + 27 -0.480079 3 C pz 63 -0.459676 7 C pz + 59 -0.304473 7 C pz 5 0.272047 1 C pz + 14 0.263962 2 C pz 23 -0.255289 3 C pz + 105 0.150457 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697465D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577812 12 C px 129 0.533299 19 H s + 133 -0.495662 21 H s 102 0.486757 12 C px + 79 -0.451542 9 O px 75 -0.337755 9 O px + 43 0.313541 5 C px 61 -0.291042 7 C px + 15 0.265914 2 C s 51 -0.250167 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116843D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385398 14 H s 87 -0.856338 10 O s + 42 -0.665277 5 C s 129 0.545498 19 H s + 96 0.493489 11 C s 52 0.470112 6 C px + 88 0.454292 10 O px 60 -0.434257 7 C s + 133 0.361725 21 H s 33 -0.333823 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199109D-01 + MO Center= -4.6D-01, -1.1D+00, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602281 11 C pz 36 -0.531014 4 C pz + 95 0.430759 11 C pz 27 0.395280 3 C pz + 18 0.373362 2 C pz 72 -0.367311 8 O pz + 54 -0.336641 6 C pz 68 -0.250986 8 O pz + 32 -0.225511 4 C pz 90 -0.219856 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332750D-01 + MO Center= 1.5D+00, -1.8D+00, -8.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198034 18 H s 33 -1.002024 4 C s + 125 0.965325 17 H s 123 0.912530 16 H s + 24 -0.833963 3 C s 15 -0.606845 2 C s + 42 0.600010 5 C s 121 0.548896 15 H s + 34 -0.499736 4 C px 6 -0.464596 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566517D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360409 5 C s 133 -1.370876 21 H s + 131 -0.992415 20 H s 129 -0.903448 19 H s + 119 0.579620 14 H s 105 -0.518172 12 C s + 123 -0.465709 16 H s 44 0.370086 5 C py + 16 0.342678 2 C px 114 0.325690 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852841D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.393185 17 H s 123 1.374062 16 H s + 24 1.306628 3 C s 15 -0.886104 2 C s + 121 -0.862438 15 H s 131 -0.856074 20 H s + 26 -0.661723 3 C py 16 -0.625072 2 C px + 17 -0.552254 2 C py 7 -0.531077 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953964D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413395 20 H s 45 -1.031143 5 C pz + 129 -0.857620 19 H s 127 0.850242 18 H s + 33 -0.800271 4 C s 121 -0.785551 15 H s + 6 0.709197 1 C s 133 -0.672323 21 H s + 123 0.578184 16 H s 24 0.524980 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139279D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.937833 18 H s 123 -1.618810 16 H s + 6 1.432033 1 C s 34 -1.370866 4 C px + 16 1.245142 2 C px 33 -0.873441 4 C s + 60 0.739956 7 C s 35 0.600877 4 C py + 51 -0.592087 6 C s 131 -0.568395 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203309D-01 + MO Center= 3.1D-01, 2.0D-01, -1.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.347246 17 H s 26 1.160482 3 C py + 121 -1.152582 15 H s 43 -1.000357 5 C px + 133 0.969686 21 H s 129 -0.961342 19 H s + 7 -0.863689 1 C px 15 0.809352 2 C s + 62 0.799134 7 C py 16 -0.776160 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305999D-01 + MO Center= 8.4D-02, 5.4D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.395863 15 H s 129 -1.310065 19 H s + 125 -1.137355 17 H s 43 -1.124023 5 C px + 133 1.092564 21 H s 26 -1.067678 3 C py + 7 1.026321 1 C px 60 0.743786 7 C s + 51 -0.711833 6 C s 52 -0.706929 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.516456D-01 + MO Center= 3.4D-01, 4.3D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.722191 12 C s 44 1.071826 5 C py + 15 -0.891803 2 C s 114 -0.873044 13 O s + 121 0.792024 15 H s 131 -0.582472 20 H s + 8 0.523418 1 C py 35 0.518258 4 C py + 9 -0.500426 1 C pz 42 -0.487206 5 C s + + Vector 61 Occ=0.000000D+00 E= 3.710046D-01 + MO Center= 3.6D-01, -9.7D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.668068 15 H s 8 0.654360 1 C py + 62 0.646387 7 C py 54 -0.629147 6 C pz + 24 0.595269 3 C s 114 -0.597556 13 O s + 15 -0.577425 2 C s 35 0.531214 4 C py + 96 -0.511320 11 C s 18 -0.462713 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064017D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.170257 12 C s 42 2.008370 5 C s + 44 -1.631963 5 C py 107 -1.499332 12 C py + 45 1.003773 5 C pz 108 0.720939 12 C pz + 33 0.709822 4 C s 96 -0.643881 11 C s + 17 0.547858 2 C py 16 -0.455967 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211458D-01 + MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845756 7 C s 33 -1.762897 4 C s + 24 1.667988 3 C s 26 1.265941 3 C py + 34 1.142840 4 C px 96 1.090333 11 C s + 51 -1.021823 6 C s 69 -0.999894 8 O s + 15 -0.986832 2 C s 17 -0.940152 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293364D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.134966 11 C s 6 1.593135 1 C s + 60 -1.351151 7 C s 52 1.093571 6 C px + 25 0.894709 3 C px 33 -0.864356 4 C s + 87 -0.764812 10 O s 89 0.763305 10 O py + 62 0.737393 7 C py 15 0.719184 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577328D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.885854 11 C s 33 1.703687 4 C s + 6 -1.464021 1 C s 69 -1.343082 8 O s + 25 -1.292507 3 C px 97 -1.056118 11 C px + 34 -1.029194 4 C px 17 0.906299 2 C py + 53 -0.851510 6 C py 78 -0.803357 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848422D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.735819 9 O s 108 1.711495 12 C pz + 60 1.673092 7 C s 96 -1.200476 11 C s + 33 -1.126315 4 C s 105 1.111101 12 C s + 42 1.052539 5 C s 107 -1.027701 12 C py + 8 -0.885870 1 C py 16 0.808550 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984712D-01 + MO Center= 1.1D+00, -1.6D+00, -3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.453237 2 C s 24 -2.415582 3 C s + 35 -2.053829 4 C py 7 1.527875 1 C px + 17 -1.457287 2 C py 6 1.228627 1 C s + 52 -1.204116 6 C px 97 -1.159287 11 C px + 33 -1.061730 4 C s 26 -0.920131 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990684D-01 + MO Center= 5.0D-02, -2.2D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.079896 6 C py 8 1.960711 1 C py + 60 -1.624637 7 C s 108 1.412660 12 C pz + 6 1.253073 1 C s 51 -1.195970 6 C s + 97 -1.174745 11 C px 15 1.164045 2 C s + 24 1.139475 3 C s 78 -1.107246 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.394488D-01 + MO Center= 2.8D-01, 2.6D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.570680 7 C s 51 2.247487 6 C s + 17 -1.559258 2 C py 108 1.453897 12 C pz + 98 1.376954 11 C py 6 -1.295273 1 C s + 116 1.140649 13 O py 8 -1.099258 1 C py + 107 1.062714 12 C py 53 -1.037054 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01561516 y = -0.01521548 z = 0.08551074 + + moments of inertia (a.u.) + ------------------ + 2438.666401002456 61.949417853319 43.946209158201 + 61.949417853319 1558.462974688413 -54.462763076711 + 43.946209158201 -54.462763076711 3625.676381789663 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.758117 0.000000 2.290819 + 1 0 1 0 0.243913 0.000000 1.204127 + 1 0 0 1 -0.876540 0.000000 6.250491 + + 2 2 0 0 -53.315656 0.000000 738.245288 + 2 1 1 0 -7.449001 0.000000 -45.290928 + 2 1 0 1 -0.352522 0.000000 -26.345315 + 2 0 2 0 -44.845671 0.000000 1261.520035 + 2 0 1 1 -3.627594 0.000000 15.265856 + 2 0 0 2 -62.315030 0.000000 98.005292 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-06 hess= 1.5D-06 energy= -644.675688 mode=downhill + new step= 1.84 predicted energy= -644.675689 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33179489 -2.30561825 0.17440368 + 2 C 6.0000 1.96709301 -0.86207750 -0.33638883 + 3 C 6.0000 0.88790370 -2.95285574 0.14321225 + 4 C 6.0000 2.04146708 -2.22595276 -0.11496355 + 5 C 6.0000 0.43103046 3.44763600 -0.30701656 + 6 C 6.0000 -0.42913654 -0.93132061 -0.04869955 + 7 C 6.0000 0.74305815 -0.22056797 -0.30056742 + 8 O 8.0000 -2.78823932 -1.02146719 0.21805947 + 9 O 8.0000 0.52494707 1.87608112 1.52054234 + 10 O 8.0000 -1.88597160 0.96948451 -0.19838633 + 11 C 6.0000 -1.78927557 -0.36124140 0.00637663 + 12 C 6.0000 0.55411373 2.11363145 0.33958572 + 13 O 8.0000 0.74798600 1.13606548 -0.59944601 + 14 H 1.0000 -2.78522893 1.28220760 -0.12685448 + 15 H 1.0000 -1.23382846 -2.84794835 0.37004541 + 16 H 1.0000 2.84298149 -0.28148996 -0.54125962 + 17 H 1.0000 0.93884243 -4.00907023 0.31652789 + 18 H 1.0000 2.99478112 -2.71618162 -0.14247329 + 19 H 1.0000 -0.40212615 3.43381129 -0.99595034 + 20 H 1.0000 0.28104060 4.20448076 0.44541408 + 21 H 1.0000 1.32596471 3.66662227 -0.87507728 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.3690438396 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2657036734 1.1783241571 6.2591172089 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 358.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 358.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756817033 6.62D-03 9.62D-04 339.9 + 2 -644.6756888944 3.59D-04 6.72D-05 342.2 + 3 -644.6756889002 9.38D-06 3.02D-06 343.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675688900225 + One-electron energy = -2441.522986234545 + Two-electron energy = 1010.478253494680 + Nuclear repulsion energy = 786.369043839641 + + Time for solution = 12.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0646 + 21 -1.0221 + 22 -0.9258 + 23 -0.8778 + 24 -0.8371 + 25 -0.8046 + 26 -0.7347 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6753 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5384 + 40 -0.5225 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498260D+00 + MO Center= -1.4D+00, 5.1D-01, 2.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325999 10 O s 83 0.288506 10 O s + 114 0.226328 13 O s 92 0.207891 11 C s + 65 0.202514 8 O s 69 0.197287 8 O s + 110 0.176234 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487614D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338820 13 O s 110 0.281560 13 O s + 78 0.214356 9 O s 74 0.207965 9 O s + 101 0.200692 12 C s 87 -0.195691 10 O s + 83 -0.171473 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391564D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371458 9 O s 114 -0.371823 13 O s + 74 0.352952 9 O s 110 -0.271579 13 O s + 104 0.212539 12 C pz 73 -0.161569 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382757D+00 + MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395137 8 O s 87 -0.380506 10 O s + 65 0.344151 8 O s 83 -0.300829 10 O s + 94 -0.181043 11 C py 64 -0.159733 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191705D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202076 6 C s 2 0.183143 1 C s + 56 0.176101 7 C s 11 0.170761 2 C s + 29 0.170503 4 C s 20 0.169325 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073334D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.237147 4 C s 47 -0.238047 6 C s + 33 0.159803 4 C s 51 -0.157039 6 C s + 20 0.156165 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064573D+00 + MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200412 1 C s 11 -0.187211 2 C s + 38 0.181729 5 C s 42 0.174610 5 C s + 56 -0.164367 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022123D+00 + MO Center= 6.0D-01, 1.1D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269898 5 C s 42 0.268375 5 C s + 20 -0.171387 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258226D-01 + MO Center= -2.3D-01, -6.1D-01, -9.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219081 11 C s 29 0.188520 4 C s + 85 -0.162462 10 O py 33 0.159029 4 C s + 84 0.153588 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.778053D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244309 13 O py 20 -0.171077 3 C s + 116 0.153609 13 O py 49 -0.150176 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371120D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215522 7 C px 85 -0.207224 10 O py + 48 -0.159646 6 C px 92 0.156097 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.046253D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188549 13 O py 58 0.181600 7 C py + 85 0.180566 10 O py 94 -0.164559 11 C py + 101 -0.153707 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346594D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206723 11 C py 85 0.198049 10 O py + 13 0.170749 2 C py 22 -0.166843 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187311D-01 + MO Center= -7.9D-01, -3.2D-01, -1.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270969 8 O s 84 0.239432 10 O px + 111 -0.184603 13 O px 66 -0.167737 8 O px + 67 -0.158806 8 O py 88 0.153610 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994324D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242934 9 O py 103 0.227774 12 C py + 78 -0.209925 9 O s 77 -0.204293 9 O pz + 41 0.183347 5 C pz 101 0.178094 12 C s + 105 0.174302 12 C s 42 -0.167210 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935640D-01 + MO Center= 2.8D-01, 7.8D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289375 13 O pz 103 -0.187162 12 C py + 117 0.187570 13 O pz 77 -0.182161 9 O pz + 78 -0.182741 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752765D-01 + MO Center= -3.7D-02, -4.1D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.204316 10 O px 57 0.179752 7 C px + 111 0.158997 13 O px 67 -0.155190 8 O py + 69 0.154863 8 O s 22 0.152235 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681080D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208440 8 O px 31 0.171842 4 C py + 111 -0.170924 13 O px 30 -0.163301 4 C px + 22 0.158619 3 C py 51 -0.155535 6 C s + 94 -0.150310 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479628D-01 + MO Center= -1.6D+00, 2.5D-01, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401169 10 O pz 90 0.279784 10 O pz + 95 0.275128 11 C pz 68 0.229700 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362090D-01 + MO Center= 2.7D-01, 5.2D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208795 1 C px 12 0.208124 2 C px + 39 0.169826 5 C px 57 -0.152605 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258308D-01 + MO Center= 6.5D-01, -6.2D-01, -6.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245220 1 C py 13 0.201274 2 C py + 12 0.189281 2 C px 49 -0.187306 6 C py + 122 0.180758 16 H s 120 -0.155808 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914310D-01 + MO Center= -8.9D-01, -4.7D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287072 10 O px 66 0.262773 8 O px + 88 0.185195 10 O px 93 -0.183432 11 C px + 70 0.168628 8 O px 85 0.169058 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852839D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298444 9 O pz 41 0.273562 5 C pz + 113 0.254133 13 O pz 104 -0.217087 12 C pz + 117 0.190867 13 O pz 81 0.180273 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766244D-01 + MO Center= 2.8D-01, 1.8D+00, -8.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266592 5 C py 41 0.234492 5 C pz + 130 0.234001 20 H s 22 -0.174504 3 C py + 131 0.169755 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619969D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300347 13 O px 39 0.282797 5 C px + 115 -0.215865 13 O px 21 0.199049 3 C px + 30 -0.184028 4 C px 43 0.172668 5 C px + 3 -0.166833 1 C px 128 -0.160288 19 H s + 132 0.150760 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384268D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221755 4 C py 22 -0.204498 3 C py + 4 0.188242 1 C py 13 -0.186714 2 C py + 124 0.162679 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224596D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226213 9 O px 30 -0.205816 4 C px + 57 -0.203941 7 C px 21 0.191093 3 C px + 3 -0.189973 1 C px 12 0.164980 2 C px + 79 0.160036 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197021D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218052 13 O pz 86 0.198823 10 O pz + 5 -0.179483 1 C pz 117 0.174110 13 O pz + 32 -0.168853 4 C pz 90 0.162183 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871850D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394994 8 O pz 86 -0.320810 10 O pz + 72 0.302910 8 O pz 90 -0.280958 10 O pz + 111 -0.165355 13 O px 95 0.156889 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715364D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311508 13 O px 75 -0.309373 9 O px + 67 0.301107 8 O py 115 0.265120 13 O px + 79 -0.239218 9 O px 71 0.216848 8 O py + 86 -0.183759 10 O pz 51 0.175506 6 C s + 90 -0.155501 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639657D-01 + MO Center= -1.2D+00, -8.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354012 8 O py 66 -0.268296 8 O px + 71 0.255530 8 O py 52 -0.244345 6 C px + 75 0.228149 9 O px 89 0.184501 10 O py + 70 -0.182791 8 O px 85 0.183486 10 O py + 48 -0.175782 6 C px 79 0.173347 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543552D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527984 9 O py 80 0.381379 9 O py + 114 0.187207 13 O s 117 0.183782 13 O pz + 113 0.178335 13 O pz 40 0.157945 5 C py + 42 -0.153207 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658270D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321915 6 C pz 54 0.290701 6 C pz + 32 -0.283886 4 C pz 36 -0.234799 4 C pz + 14 -0.214485 2 C pz 5 0.184439 1 C pz + 18 -0.176568 2 C pz 68 -0.171913 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538482D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296312 3 C pz 59 -0.295036 7 C pz + 27 0.252965 3 C pz 14 -0.241108 2 C pz + 5 0.228672 1 C pz 63 -0.217042 7 C pz + 18 -0.207390 2 C pz 9 0.192850 1 C pz + 113 0.151726 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427441D-02 + MO Center= -9.1D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426501 4 C pz 54 0.380540 6 C pz + 9 -0.310470 1 C pz 63 -0.277945 7 C pz + 72 -0.267249 8 O pz 95 0.266492 11 C pz + 99 0.267712 11 C pz 32 0.264399 4 C pz + 50 0.217061 6 C pz 68 -0.215377 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278860D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502855 1 C pz 18 0.488587 2 C pz + 27 -0.479827 3 C pz 63 -0.459307 7 C pz + 59 -0.304320 7 C pz 5 0.272030 1 C pz + 14 0.263956 2 C pz 23 -0.255160 3 C pz + 105 0.150586 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697678D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577707 12 C px 129 0.533935 19 H s + 133 -0.494943 21 H s 102 0.486567 12 C px + 79 -0.451518 9 O px 75 -0.337715 9 O px + 43 0.313463 5 C px 61 -0.290652 7 C px + 15 0.266151 2 C s 51 -0.249946 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116791D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385694 14 H s 87 -0.856508 10 O s + 42 -0.664305 5 C s 129 0.544518 19 H s + 96 0.493313 11 C s 52 0.469875 6 C px + 88 0.454547 10 O px 60 -0.434014 7 C s + 133 0.361443 21 H s 33 -0.333671 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199218D-01 + MO Center= -4.6D-01, -1.1D+00, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602361 11 C pz 36 -0.530764 4 C pz + 95 0.430756 11 C pz 27 0.394806 3 C pz + 18 0.373550 2 C pz 72 -0.367327 8 O pz + 54 -0.336828 6 C pz 68 -0.250997 8 O pz + 32 -0.225396 4 C pz 90 -0.219772 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332775D-01 + MO Center= 1.5D+00, -1.8D+00, -8.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198195 18 H s 33 -1.002446 4 C s + 125 0.965056 17 H s 123 0.912884 16 H s + 24 -0.833830 3 C s 15 -0.606375 2 C s + 42 0.599738 5 C s 121 0.548283 15 H s + 34 -0.499556 4 C px 6 -0.464609 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566217D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360652 5 C s 133 -1.371400 21 H s + 131 -0.991419 20 H s 129 -0.904433 19 H s + 119 0.578878 14 H s 105 -0.518376 12 C s + 123 -0.465269 16 H s 44 0.369855 5 C py + 16 0.342072 2 C px 114 0.325900 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853106D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.394509 17 H s 123 1.374324 16 H s + 24 1.307485 3 C s 15 -0.886530 2 C s + 121 -0.862198 15 H s 131 -0.854765 20 H s + 26 -0.662634 3 C py 16 -0.624950 2 C px + 17 -0.552440 2 C py 7 -0.530980 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954085D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413832 20 H s 45 -1.031794 5 C pz + 129 -0.858375 19 H s 127 0.849529 18 H s + 33 -0.799650 4 C s 121 -0.785198 15 H s + 6 0.708633 1 C s 133 -0.671000 21 H s + 123 0.577882 16 H s 24 0.524680 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139642D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.938681 18 H s 123 -1.618680 16 H s + 6 1.432432 1 C s 34 -1.371832 4 C px + 16 1.245308 2 C px 33 -0.872715 4 C s + 60 0.740754 7 C s 35 0.601438 4 C py + 51 -0.593472 6 C s 131 -0.569404 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202900D-01 + MO Center= 3.1D-01, 2.3D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341398 17 H s 26 1.155583 3 C py + 121 -1.144566 15 H s 43 -1.004459 5 C px + 133 0.974135 21 H s 129 -0.965288 19 H s + 7 -0.858965 1 C px 15 0.805776 2 C s + 62 0.795824 7 C py 16 -0.772943 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305890D-01 + MO Center= 8.1D-02, 5.2D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.402382 15 H s 129 -1.305465 19 H s + 125 -1.142741 17 H s 43 -1.118940 5 C px + 133 1.087395 21 H s 26 -1.072305 3 C py + 7 1.031163 1 C px 60 0.746147 7 C s + 51 -0.713111 6 C s 52 -0.708087 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.515612D-01 + MO Center= 3.4D-01, 4.3D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.717393 12 C s 44 1.069913 5 C py + 15 -0.895053 2 C s 114 -0.871615 13 O s + 121 0.795985 15 H s 131 -0.582942 20 H s + 8 0.524465 1 C py 35 0.518340 4 C py + 9 -0.501273 1 C pz 60 0.489024 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.711800D-01 + MO Center= 3.6D-01, -9.7D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.665985 15 H s 8 0.652898 1 C py + 62 0.646046 7 C py 54 -0.630213 6 C pz + 114 -0.598303 13 O s 24 0.593085 3 C s + 15 -0.575673 2 C s 35 0.529713 4 C py + 96 -0.513079 11 C s 18 -0.463226 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.063418D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.171643 12 C s 42 2.008397 5 C s + 44 -1.632795 5 C py 107 -1.499239 12 C py + 45 1.003357 5 C pz 108 0.721167 12 C pz + 33 0.707908 4 C s 96 -0.643346 11 C s + 17 0.546211 2 C py 16 -0.456076 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211621D-01 + MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845135 7 C s 33 -1.765363 4 C s + 24 1.667687 3 C s 26 1.265791 3 C py + 34 1.143165 4 C px 96 1.093576 11 C s + 51 -1.024137 6 C s 69 -0.999899 8 O s + 15 -0.985048 2 C s 17 -0.942092 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293595D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.136706 11 C s 6 1.590929 1 C s + 60 -1.352347 7 C s 52 1.094503 6 C px + 25 0.892338 3 C px 33 -0.861694 4 C s + 87 -0.765080 10 O s 89 0.763314 10 O py + 62 0.739194 7 C py 15 0.721178 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577815D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881912 11 C s 33 1.705736 4 C s + 6 -1.468852 1 C s 69 -1.342318 8 O s + 25 -1.294866 3 C px 97 -1.056220 11 C px + 34 -1.029673 4 C px 17 0.906492 2 C py + 53 -0.852638 6 C py 78 -0.801815 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848325D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.735987 9 O s 108 1.710963 12 C pz + 60 1.672006 7 C s 96 -1.197092 11 C s + 33 -1.123077 4 C s 105 1.113601 12 C s + 42 1.050686 5 C s 107 -1.027176 12 C py + 8 -0.887681 1 C py 16 0.812355 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984895D-01 + MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.491129 2 C s 24 -2.380382 3 C s + 35 -2.064317 4 C py 7 1.514576 1 C px + 17 -1.449345 2 C py 6 1.267791 1 C s + 52 -1.225492 6 C px 97 -1.195198 11 C px + 33 -1.069498 4 C s 26 -0.907672 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990907D-01 + MO Center= 5.9D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.069361 6 C py 8 1.956604 1 C py + 60 -1.641120 7 C s 108 1.433076 12 C pz + 24 1.221118 3 C s 6 1.210697 1 C s + 51 -1.192705 6 C s 97 -1.134593 11 C px + 78 -1.123555 9 O s 15 1.079975 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.395031D-01 + MO Center= 2.8D-01, 2.6D-01, -3.2D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.573447 7 C s 51 2.247806 6 C s + 17 -1.559587 2 C py 108 1.454676 12 C pz + 98 1.380407 11 C py 6 -1.299326 1 C s + 116 1.139706 13 O py 8 -1.098836 1 C py + 107 1.063084 12 C py 53 -1.037786 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01591396 y = -0.01552395 z = 0.08561681 + + moments of inertia (a.u.) + ------------------ + 2439.367335491480 61.440479279650 44.005495908697 + 61.440479279650 1558.645690873960 -54.577623456823 + 44.005495908697 -54.577623456823 3626.287246507781 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.758817 0.000000 2.265704 + 1 0 1 0 0.244035 0.000000 1.178324 + 1 0 0 1 -0.878327 0.000000 6.259117 + + 2 2 0 0 -53.310749 0.000000 738.274506 + 2 1 1 0 -7.444321 0.000000 -45.009778 + 2 1 0 1 -0.343671 0.000000 -26.387069 + 2 0 2 0 -44.854257 0.000000 1261.823647 + 2 0 1 1 -3.633939 0.000000 15.312285 + 2 0 0 2 -62.311519 0.000000 98.085234 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627001 -4.356987 0.329575 0.000021 0.000050 0.000064 + 2 C 3.717267 -1.629090 -0.635683 -0.000058 -0.000464 0.000084 + 3 C 1.677895 -5.580088 0.270632 -0.000016 0.000211 0.000021 + 4 C 3.857813 -4.206441 -0.217250 -0.000152 0.000234 -0.000046 + 5 C 0.814529 6.515087 -0.580177 -0.000159 0.000083 0.000328 + 6 C -0.810950 -1.759941 -0.092029 -0.000040 -0.000703 -0.000040 + 7 C 1.404176 -0.416813 -0.567990 0.000040 0.000449 -0.000079 + 8 O -5.269008 -1.930293 0.412073 -0.000051 -0.000181 0.000098 + 9 O 0.992006 3.545279 2.873408 0.000124 0.000162 -0.000263 + 10 O -3.563970 1.832060 -0.374896 -0.000002 0.000060 -0.000013 + 11 C -3.381241 -0.682647 0.012050 0.000110 0.000099 -0.000162 + 12 C 1.047123 3.994184 0.641724 0.000158 -0.000374 -0.000034 + 13 O 1.413489 2.146852 -1.132789 -0.000040 0.000004 0.000311 + 14 H -5.263319 2.423021 -0.239720 -0.000024 0.000062 0.000073 + 15 H -2.331598 -5.381842 0.699284 -0.000026 0.000075 -0.000034 + 16 H 5.372456 -0.531939 -1.022832 0.000041 0.000070 0.000022 + 17 H 1.774155 -7.576044 0.598151 -0.000019 -0.000001 -0.000063 + 18 H 5.659316 -5.132839 -0.269235 0.000020 0.000053 0.000035 + 19 H -0.759908 6.488962 -1.882073 -0.000033 0.000034 -0.000146 + 20 H 0.531090 7.945317 0.841711 -0.000016 -0.000038 -0.000120 + 21 H 2.505710 6.928911 -1.653656 0.000124 0.000115 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.00 | + ---------------------------------------- + | WALL | 0.07 | 13.01 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -644.67568890 -4.7D-06 0.00032 0.00009 0.00393 0.01155 386.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38114 -0.00014 + 2 Stretch 1 6 1.39569 -0.00031 + 3 Stretch 1 15 1.07054 -0.00002 + 4 Stretch 2 4 1.38373 -0.00032 + 5 Stretch 2 7 1.38242 -0.00007 + 6 Stretch 2 16 1.07062 0.00007 + 7 Stretch 3 4 1.38771 -0.00004 + 8 Stretch 3 17 1.07155 -0.00001 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48755 0.00017 + 11 Stretch 5 19 1.08119 0.00012 + 12 Stretch 5 20 1.07771 -0.00011 + 13 Stretch 5 21 1.08238 0.00014 + 14 Stretch 6 7 1.39379 0.00024 + 15 Stretch 6 11 1.47581 -0.00002 + 16 Stretch 7 13 1.38917 -0.00002 + 17 Stretch 8 11 1.21599 0.00016 + 18 Stretch 9 12 1.20496 -0.00029 + 19 Stretch 10 11 1.34986 0.00011 + 20 Stretch 10 14 0.95476 0.00005 + 21 Stretch 12 13 1.36931 -0.00023 + 22 Bend 1 3 4 119.52677 0.00007 + 23 Bend 1 3 17 120.01624 -0.00004 + 24 Bend 1 6 7 118.18746 0.00003 + 25 Bend 1 6 11 116.01944 -0.00006 + 26 Bend 2 4 3 120.09181 0.00007 + 27 Bend 2 4 18 119.62232 -0.00006 + 28 Bend 2 7 6 120.84403 -0.00016 + 29 Bend 2 7 13 116.38897 -0.00002 + 30 Bend 3 1 6 121.29367 -0.00003 + 31 Bend 3 1 15 120.71895 0.00006 + 32 Bend 3 4 18 120.28579 -0.00001 + 33 Bend 4 2 7 120.05519 0.00002 + 34 Bend 4 2 16 121.40978 0.00001 + 35 Bend 4 3 17 120.45695 -0.00003 + 36 Bend 5 12 9 126.92761 -0.00009 + 37 Bend 5 12 13 110.72289 0.00008 + 38 Bend 6 1 15 117.98731 -0.00003 + 39 Bend 6 7 13 122.67408 0.00018 + 40 Bend 6 11 8 123.63484 -0.00010 + 41 Bend 6 11 10 116.17844 0.00005 + 42 Bend 7 2 16 118.53463 -0.00003 + 43 Bend 7 6 11 125.79310 0.00003 + 44 Bend 7 13 12 123.30835 0.00019 + 45 Bend 8 11 10 120.18647 0.00005 + 46 Bend 9 12 13 122.32982 0.00001 + 47 Bend 11 10 14 112.27190 0.00003 + 48 Bend 12 5 19 109.22440 0.00004 + 49 Bend 12 5 20 109.74393 0.00003 + 50 Bend 12 5 21 109.94695 0.00003 + 51 Bend 19 5 20 110.28007 -0.00002 + 52 Bend 19 5 21 107.77675 -0.00003 + 53 Bend 20 5 21 109.84081 -0.00004 + 54 Torsion 1 3 4 2 0.13351 -0.00001 + 55 Torsion 1 3 4 18 -179.97226 -0.00001 + 56 Torsion 1 6 7 2 0.39665 -0.00000 + 57 Torsion 1 6 7 13 176.76385 -0.00002 + 58 Torsion 1 6 11 8 -0.69146 0.00002 + 59 Torsion 1 6 11 10 179.49048 -0.00005 + 60 Torsion 2 4 3 17 -179.93578 -0.00002 + 61 Torsion 2 7 6 11 -179.61669 -0.00003 + 62 Torsion 2 7 13 12 -107.92001 0.00007 + 63 Torsion 3 1 6 7 -0.24806 -0.00000 + 64 Torsion 3 1 6 11 179.76398 0.00002 + 65 Torsion 3 4 2 7 0.01384 0.00001 + 66 Torsion 3 4 2 16 -179.75405 -0.00000 + 67 Torsion 4 2 7 6 -0.28474 0.00000 + 68 Torsion 4 2 7 13 -176.87138 0.00001 + 69 Torsion 4 3 1 6 -0.01326 0.00001 + 70 Torsion 4 3 1 15 179.89105 0.00000 + 71 Torsion 5 12 13 7 -172.34015 0.00007 + 72 Torsion 6 1 3 17 -179.94428 0.00001 + 73 Torsion 6 7 2 16 179.48977 0.00001 + 74 Torsion 6 7 13 12 75.56160 0.00009 + 75 Torsion 6 11 10 14 -178.42522 0.00007 + 76 Torsion 7 2 4 18 -179.88110 0.00001 + 77 Torsion 7 6 1 15 179.84510 0.00001 + 78 Torsion 7 6 11 8 179.32162 0.00004 + 79 Torsion 7 6 11 10 -0.49644 -0.00003 + 80 Torsion 7 13 12 9 9.17011 0.00006 + 81 Torsion 8 11 10 14 1.75003 -0.00000 + 82 Torsion 9 12 5 19 -122.49469 -0.00003 + 83 Torsion 9 12 5 20 -1.48611 -0.00001 + 84 Torsion 9 12 5 21 119.43653 -0.00003 + 85 Torsion 11 6 1 15 -0.14287 0.00003 + 86 Torsion 11 6 7 13 -3.24948 -0.00004 + 87 Torsion 13 7 2 16 2.90313 0.00002 + 88 Torsion 13 12 5 19 59.10173 -0.00004 + 89 Torsion 13 12 5 20 -179.88969 -0.00003 + 90 Torsion 13 12 5 21 -58.96706 -0.00004 + 91 Torsion 15 1 3 17 -0.03997 0.00001 + 92 Torsion 16 2 4 18 0.35102 -0.00000 + 93 Torsion 17 3 4 18 -0.04155 -0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 386.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 386.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756799743 8.82D-03 1.25D-03 365.7 + 2 -644.6756916206 3.60D-04 6.79D-05 368.0 + 3 -644.6756916265 5.22D-06 1.74D-06 369.6 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675691626451 + One-electron energy = -2441.645464250645 + Two-electron energy = 1010.539958188415 + Nuclear repulsion energy = 786.429814435779 + + Time for solution = 12.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3915 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0645 + 21 -1.0221 + 22 -0.9258 + 23 -0.8777 + 24 -0.8371 + 25 -0.8046 + 26 -0.7346 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498305D+00 + MO Center= -1.4D+00, 5.0D-01, 6.0D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326889 10 O s 83 0.289291 10 O s + 114 0.224520 13 O s 92 0.208638 11 C s + 65 0.203397 8 O s 69 0.198102 8 O s + 110 0.174694 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487580D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340088 13 O s 110 0.282509 13 O s + 78 0.215014 9 O s 74 0.208546 9 O s + 101 0.201274 12 C s 87 -0.193752 10 O s + 83 -0.169808 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391489D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371516 9 O s 114 -0.371695 13 O s + 74 0.352955 9 O s 110 -0.271501 13 O s + 104 0.212473 12 C pz 73 -0.161571 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382771D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394936 8 O s 87 -0.380692 10 O s + 65 0.343983 8 O s 83 -0.300984 10 O s + 94 -0.180954 11 C py 64 -0.159656 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191654D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202124 6 C s 2 0.183120 1 C s + 56 0.176145 7 C s 11 0.170731 2 C s + 29 0.170456 4 C s 20 0.169300 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073321D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.237025 4 C s 47 -0.237768 6 C s + 33 0.159713 4 C s 20 0.156548 3 C s + 51 -0.156747 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064534D+00 + MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200435 1 C s 11 -0.187421 2 C s + 38 0.181789 5 C s 42 0.174665 5 C s + 56 -0.163870 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022131D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269701 5 C s 42 0.268187 5 C s + 20 -0.171530 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257926D-01 + MO Center= -2.3D-01, -6.1D-01, -9.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219102 11 C s 29 0.188551 4 C s + 85 -0.162462 10 O py 33 0.159063 4 C s + 84 0.153667 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.777121D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244221 13 O py 20 -0.171086 3 C s + 116 0.153556 13 O py 49 -0.150157 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371404D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215493 7 C px 85 -0.207150 10 O py + 48 -0.159717 6 C px 92 0.156147 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045689D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188466 13 O py 58 0.181507 7 C py + 85 0.180600 10 O py 94 -0.164651 11 C py + 101 -0.153801 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346367D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206686 11 C py 85 0.198105 10 O py + 13 0.170615 2 C py 22 -0.166861 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187332D-01 + MO Center= -8.0D-01, -3.2D-01, -1.7D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271082 8 O s 84 0.239592 10 O px + 111 -0.184639 13 O px 66 -0.168004 8 O px + 67 -0.158608 8 O py 88 0.153731 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994145D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242701 9 O py 103 0.226863 12 C py + 78 -0.210535 9 O s 77 -0.204620 9 O pz + 41 0.183289 5 C pz 101 0.178226 12 C s + 105 0.174109 12 C s 42 -0.166582 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935804D-01 + MO Center= 2.8D-01, 7.8D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289517 13 O pz 103 -0.187870 12 C py + 117 0.187561 13 O pz 77 -0.181086 9 O pz + 78 -0.181744 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752407D-01 + MO Center= -3.2D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203964 10 O px 57 0.179823 7 C px + 111 0.158712 13 O px 67 -0.154813 8 O py + 69 0.154415 8 O s 22 0.152307 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681032D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208794 8 O px 31 0.171912 4 C py + 111 -0.171157 13 O px 30 -0.162837 4 C px + 22 0.158411 3 C py 51 -0.155438 6 C s + 94 -0.150229 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479915D-01 + MO Center= -1.6D+00, 2.5D-01, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400803 10 O pz 90 0.279534 10 O pz + 95 0.274953 11 C pz 68 0.229462 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361861D-01 + MO Center= 2.6D-01, 5.2D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208613 1 C px 12 0.208089 2 C px + 39 0.169664 5 C px 57 -0.152476 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258059D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245165 1 C py 13 0.201101 2 C py + 12 0.189166 2 C px 49 -0.187343 6 C py + 122 0.180689 16 H s 120 -0.155738 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914352D-01 + MO Center= -8.9D-01, -4.6D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287170 10 O px 66 0.262872 8 O px + 88 0.185272 10 O px 93 -0.183499 11 C px + 70 0.168672 8 O px 85 0.168953 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852954D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298428 9 O pz 41 0.273570 5 C pz + 113 0.254005 13 O pz 104 -0.217033 12 C pz + 117 0.190743 13 O pz 81 0.180289 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766399D-01 + MO Center= 2.8D-01, 1.8D+00, -8.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266515 5 C py 41 0.234394 5 C pz + 130 0.233880 20 H s 22 -0.174657 3 C py + 131 0.169660 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619845D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300425 13 O px 39 0.282487 5 C px + 115 -0.215903 13 O px 21 0.199148 3 C px + 30 -0.184212 4 C px 43 0.172495 5 C px + 3 -0.166841 1 C px 128 -0.160239 19 H s + 132 0.150473 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384531D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221723 4 C py 22 -0.204144 3 C py + 4 0.188177 1 C py 13 -0.186574 2 C py + 124 0.162534 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224388D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226088 9 O px 30 -0.205764 4 C px + 57 -0.203904 7 C px 21 0.190964 3 C px + 3 -0.189908 1 C px 12 0.164757 2 C px + 79 0.159938 9 O px 7 -0.150016 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.196516D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217863 13 O pz 86 0.198858 10 O pz + 5 -0.179514 1 C pz 117 0.173965 13 O pz + 32 -0.168892 4 C pz 90 0.162197 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872165D-01 + MO Center= -1.5D+00, -1.8D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394707 8 O pz 86 -0.320497 10 O pz + 72 0.302671 8 O pz 90 -0.280678 10 O pz + 111 -0.166131 13 O px 95 0.156775 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715225D-01 + MO Center= -6.2D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311010 13 O px 75 -0.308917 9 O px + 67 0.301615 8 O py 115 0.264676 13 O px + 79 -0.238849 9 O px 71 0.217210 8 O py + 86 -0.184496 10 O pz 51 0.175540 6 C s + 90 -0.156180 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639668D-01 + MO Center= -1.2D+00, -6.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353731 8 O py 66 -0.267774 8 O px + 71 0.255306 8 O py 52 -0.244203 6 C px + 75 0.228456 9 O px 89 0.184585 10 O py + 85 0.183622 10 O py 70 -0.182401 8 O px + 48 -0.175526 6 C px 79 0.173583 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543447D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527763 9 O py 80 0.381223 9 O py + 114 0.187126 13 O s 117 0.183839 13 O pz + 113 0.178402 13 O pz 40 0.158047 5 C py + 42 -0.153133 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658025D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322018 6 C pz 54 0.290755 6 C pz + 32 -0.283919 4 C pz 36 -0.234842 4 C pz + 14 -0.213904 2 C pz 5 0.183854 1 C pz + 18 -0.176118 2 C pz 68 -0.171832 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538302D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296002 3 C pz 59 -0.294766 7 C pz + 27 0.252740 3 C pz 14 -0.241525 2 C pz + 5 0.229035 1 C pz 63 -0.216837 7 C pz + 18 -0.207790 2 C pz 9 0.193117 1 C pz + 113 0.151565 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.428546D-02 + MO Center= -9.0D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426393 4 C pz 54 0.380588 6 C pz + 9 -0.310543 1 C pz 63 -0.277728 7 C pz + 72 -0.267160 8 O pz 95 0.266338 11 C pz + 99 0.267522 11 C pz 32 0.264350 4 C pz + 50 0.217073 6 C pz 68 -0.215295 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278691D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502520 1 C pz 18 0.488294 2 C pz + 27 -0.479471 3 C pz 63 -0.459034 7 C pz + 59 -0.304264 7 C pz 5 0.271886 1 C pz + 14 0.263839 2 C pz 23 -0.254998 3 C pz + 105 0.150769 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697623D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577558 12 C px 129 0.534620 19 H s + 133 -0.494195 21 H s 102 0.486392 12 C px + 79 -0.451325 9 O px 75 -0.337554 9 O px + 43 0.313314 5 C px 61 -0.289894 7 C px + 15 0.266072 2 C s 51 -0.249635 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117240D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385451 14 H s 87 -0.856364 10 O s + 42 -0.664814 5 C s 129 0.544499 19 H s + 96 0.493800 11 C s 52 0.470473 6 C px + 88 0.454292 10 O px 60 -0.434520 7 C s + 133 0.362738 21 H s 33 -0.334376 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199348D-01 + MO Center= -4.6D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602192 11 C pz 36 -0.530496 4 C pz + 95 0.430815 11 C pz 27 0.394773 3 C pz + 18 0.373227 2 C pz 72 -0.367412 8 O pz + 54 -0.336057 6 C pz 68 -0.251019 8 O pz + 32 -0.225308 4 C pz 90 -0.219520 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332924D-01 + MO Center= 1.5D+00, -1.8D+00, -8.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198031 18 H s 33 -1.002166 4 C s + 125 0.964987 17 H s 123 0.912034 16 H s + 24 -0.833897 3 C s 15 -0.606039 2 C s + 42 0.601118 5 C s 121 0.548540 15 H s + 34 -0.499268 4 C px 6 -0.464443 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566547D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360406 5 C s 133 -1.371127 21 H s + 131 -0.992111 20 H s 129 -0.903751 19 H s + 119 0.579553 14 H s 105 -0.517616 12 C s + 123 -0.465138 16 H s 44 0.370180 5 C py + 16 0.341634 2 C px 114 0.325921 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853161D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.393994 17 H s 123 1.373930 16 H s + 24 1.306789 3 C s 15 -0.886292 2 C s + 121 -0.861563 15 H s 131 -0.855559 20 H s + 26 -0.662263 3 C py 16 -0.624441 2 C px + 17 -0.552241 2 C py 7 -0.530346 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954113D-01 + MO Center= 5.4D-01, 1.6D+00, -5.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413060 20 H s 45 -1.031573 5 C pz + 129 -0.856546 19 H s 127 0.850141 18 H s + 33 -0.800198 4 C s 121 -0.786064 15 H s + 6 0.709286 1 C s 133 -0.673275 21 H s + 123 0.578982 16 H s 24 0.525898 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139479D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.936944 18 H s 123 -1.618818 16 H s + 6 1.432678 1 C s 34 -1.369886 4 C px + 16 1.243410 2 C px 33 -0.872671 4 C s + 60 0.738702 7 C s 35 0.600849 4 C py + 51 -0.592269 6 C s 131 -0.570970 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202780D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.343725 17 H s 26 1.158537 3 C py + 121 -1.145871 15 H s 43 -1.002579 5 C px + 133 0.970995 21 H s 129 -0.964770 19 H s + 7 -0.861004 1 C px 15 0.804131 2 C s + 62 0.799150 7 C py 16 -0.777640 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305861D-01 + MO Center= 8.0D-02, 5.3D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400629 15 H s 129 -1.308278 19 H s + 125 -1.140464 17 H s 43 -1.120506 5 C px + 133 1.088193 21 H s 26 -1.069594 3 C py + 7 1.028819 1 C px 60 0.745975 7 C s + 51 -0.711843 6 C s 52 -0.707817 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.514986D-01 + MO Center= 3.4D-01, 4.2D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.713805 12 C s 44 1.068435 5 C py + 15 -0.896387 2 C s 114 -0.870389 13 O s + 121 0.796866 15 H s 131 -0.582466 20 H s + 8 0.524280 1 C py 35 0.518602 4 C py + 9 -0.502171 1 C pz 60 0.487268 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.713122D-01 + MO Center= 3.6D-01, -9.7D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.662529 15 H s 8 0.652748 1 C py + 62 0.647489 7 C py 54 -0.630826 6 C pz + 114 -0.599979 13 O s 24 0.593927 3 C s + 15 -0.575208 2 C s 35 0.529935 4 C py + 96 -0.513736 11 C s 18 -0.462867 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062861D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.176516 12 C s 42 2.006999 5 C s + 44 -1.633256 5 C py 107 -1.497365 12 C py + 45 1.003163 5 C pz 108 0.717806 12 C pz + 33 0.708110 4 C s 96 -0.647017 11 C s + 17 0.545569 2 C py 16 -0.455738 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211400D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846061 7 C s 33 -1.764497 4 C s + 24 1.667762 3 C s 26 1.265988 3 C py + 34 1.142730 4 C px 96 1.091035 11 C s + 51 -1.023027 6 C s 69 -0.999812 8 O s + 15 -0.986246 2 C s 17 -0.941215 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293438D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132268 11 C s 6 1.591869 1 C s + 60 -1.350107 7 C s 52 1.093977 6 C px + 25 0.894403 3 C px 33 -0.864501 4 C s + 87 -0.764300 10 O s 89 0.762451 10 O py + 62 0.739635 7 C py 15 0.716403 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577492D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.886318 11 C s 33 1.701855 4 C s + 6 -1.466065 1 C s 69 -1.342233 8 O s + 25 -1.291956 3 C px 97 -1.054788 11 C px + 34 -1.028553 4 C px 17 0.904130 2 C py + 53 -0.852081 6 C py 78 -0.805203 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848491D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.730749 9 O s 108 1.703964 12 C pz + 60 1.673559 7 C s 96 -1.201045 11 C s + 33 -1.123399 4 C s 105 1.109134 12 C s + 42 1.051430 5 C s 107 -1.031285 12 C py + 8 -0.893227 1 C py 16 0.815739 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984811D-01 + MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.497220 2 C s 24 -2.370927 3 C s + 35 -2.064677 4 C py 7 1.510014 1 C px + 17 -1.446952 2 C py 6 1.274270 1 C s + 52 -1.227236 6 C px 97 -1.201935 11 C px + 33 -1.070543 4 C s 26 -0.904577 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990034D-01 + MO Center= 6.2D-02, -1.8D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.062169 6 C py 8 1.950411 1 C py + 60 -1.633374 7 C s 108 1.445431 12 C pz + 24 1.232780 3 C s 6 1.198365 1 C s + 51 -1.185851 6 C s 78 -1.133372 9 O s + 97 -1.125997 11 C px 15 1.063747 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.393622D-01 + MO Center= 2.8D-01, 2.6D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.575173 7 C s 51 2.247991 6 C s + 17 -1.559573 2 C py 108 1.452731 12 C pz + 98 1.379369 11 C py 6 -1.300554 1 C s + 116 1.139640 13 O py 8 -1.102903 1 C py + 107 1.060914 12 C py 53 -1.042070 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01612669 y = -0.01543898 z = 0.08536087 + + moments of inertia (a.u.) + ------------------ + 2438.466825521532 62.696956073062 44.406615263580 + 62.696956073062 1558.528718267536 -54.231428441455 + 44.406615263580 -54.231428441455 3624.847546741201 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.760365 0.000000 2.247512 + 1 0 1 0 0.244287 0.000000 1.185310 + 1 0 0 1 -0.878648 0.000000 6.237268 + + 2 2 0 0 -53.310689 0.000000 738.106180 + 2 1 1 0 -7.435636 0.000000 -45.659567 + 2 1 0 1 -0.330253 0.000000 -26.596834 + 2 0 2 0 -44.842460 0.000000 1261.245815 + 2 0 1 1 -3.631271 0.000000 15.141131 + 2 0 0 2 -62.309502 0.000000 98.197607 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.6D-06 hess= 9.1D-07 energy= -644.675692 mode=downhill + new step= 1.99 predicted energy= -644.675693 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33077012 -2.30420612 0.17779896 + 2 C 6.0000 1.96768824 -0.86271156 -0.34015468 + 3 C 6.0000 0.88860343 -2.95244745 0.14551977 + 4 C 6.0000 2.04207265 -2.22664760 -0.11680841 + 5 C 6.0000 0.43034792 3.44694556 -0.30464432 + 6 C 6.0000 -0.42825266 -0.92992343 -0.04734823 + 7 C 6.0000 0.74383789 -0.22074115 -0.30209599 + 8 O 8.0000 -2.78795777 -1.01795285 0.21855947 + 9 O 8.0000 0.51847526 1.87147114 1.52040504 + 10 O 8.0000 -1.88502595 0.97066500 -0.20261160 + 11 C 6.0000 -1.78842229 -0.35935021 0.00630672 + 12 C 6.0000 0.55172908 2.11197467 0.33993485 + 13 O 8.0000 0.74879523 1.13613554 -0.60071552 + 14 H 1.0000 -2.78446730 1.28312190 -0.13381488 + 15 H 1.0000 -1.23250980 -2.84601807 0.37632089 + 16 H 1.0000 2.84322887 -0.28288783 -0.54797925 + 17 H 1.0000 0.93945029 -4.00826648 0.32127113 + 18 H 1.0000 2.99492109 -2.71767472 -0.14609896 + 19 H 1.0000 -0.40133296 3.43404292 -0.99508193 + 20 H 1.0000 0.27911006 4.20237464 0.44918570 + 21 H 1.0000 1.32608692 3.66632500 -0.87086453 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4903269647 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2294726673 1.1922738649 6.2154776272 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 400.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 400.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756812909 8.76D-03 1.25D-03 378.8 + 2 -644.6756927620 3.62D-04 6.89D-05 381.1 + 3 -644.6756927680 5.20D-06 1.73D-06 382.6 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675692767977 + One-electron energy = -2441.767420740820 + Two-electron energy = 1010.601401008188 + Nuclear repulsion energy = 786.490326964655 + + Time for solution = 12.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4984 + 15 -1.4875 + 16 -1.3914 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0221 + 22 -0.9258 + 23 -0.8776 + 24 -0.8372 + 25 -0.8045 + 26 -0.7346 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5196 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498350D+00 + MO Center= -1.4D+00, 4.9D-01, -1.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327745 10 O s 83 0.290046 10 O s + 114 0.222747 13 O s 92 0.209363 11 C s + 65 0.204258 8 O s 69 0.198896 8 O s + 110 0.173185 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487546D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.341318 13 O s 110 0.283428 13 O s + 78 0.215652 9 O s 74 0.209107 9 O s + 101 0.201836 12 C s 87 -0.191851 10 O s + 83 -0.168176 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391415D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371573 9 O s 114 -0.371568 13 O s + 74 0.352957 9 O s 110 -0.271423 13 O s + 104 0.212406 12 C pz 73 -0.161573 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382785D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394737 8 O s 87 -0.380877 10 O s + 65 0.343815 8 O s 83 -0.301138 10 O s + 94 -0.180865 11 C py 64 -0.159579 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191602D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202172 6 C s 2 0.183096 1 C s + 56 0.176189 7 C s 11 0.170702 2 C s + 29 0.170410 4 C s 20 0.169275 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073309D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236904 4 C s 47 -0.237488 6 C s + 33 0.159620 4 C s 20 0.156925 3 C s + 51 -0.156455 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064495D+00 + MO Center= 5.8D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200456 1 C s 11 -0.187627 2 C s + 38 0.181847 5 C s 42 0.174719 5 C s + 56 -0.163376 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022139D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269504 5 C s 42 0.268000 5 C s + 20 -0.171673 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257626D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219122 11 C s 29 0.188582 4 C s + 85 -0.162462 10 O py 33 0.159097 4 C s + 84 0.153744 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.776196D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244132 13 O py 20 -0.171095 3 C s + 116 0.153503 13 O py 49 -0.150138 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371684D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215463 7 C px 85 -0.207077 10 O py + 48 -0.159787 6 C px 92 0.156196 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045129D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188383 13 O py 58 0.181414 7 C py + 85 0.180633 10 O py 94 -0.164743 11 C py + 101 -0.153893 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346142D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206648 11 C py 85 0.198161 10 O py + 13 0.170480 2 C py 22 -0.166878 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187352D-01 + MO Center= -8.0D-01, -3.2D-01, -2.2D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271194 8 O s 84 0.239749 10 O px + 111 -0.184675 13 O px 66 -0.168269 8 O px + 67 -0.158409 8 O py 88 0.153851 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993972D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242464 9 O py 103 0.225947 12 C py + 78 -0.211144 9 O s 77 -0.204948 9 O pz + 41 0.183227 5 C pz 101 0.178355 12 C s + 105 0.173912 12 C s 42 -0.165951 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935968D-01 + MO Center= 2.8D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289657 13 O pz 103 -0.188575 12 C py + 117 0.187551 13 O pz 77 -0.180012 9 O pz + 78 -0.180747 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752050D-01 + MO Center= -2.8D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203613 10 O px 57 0.179893 7 C px + 111 0.158426 13 O px 67 -0.154439 8 O py + 69 0.153969 8 O s 22 0.152381 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680982D-01 + MO Center= 2.9D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209147 8 O px 31 0.171981 4 C py + 111 -0.171391 13 O px 30 -0.162375 4 C px + 22 0.158201 3 C py 51 -0.155339 6 C s + 94 -0.150149 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.480203D-01 + MO Center= -1.6D+00, 2.5D-01, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400436 10 O pz 90 0.279284 10 O pz + 95 0.274778 11 C pz 68 0.229223 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361633D-01 + MO Center= 2.6D-01, 5.1D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208433 1 C px 12 0.208054 2 C px + 39 0.169500 5 C px 57 -0.152349 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257809D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245110 1 C py 13 0.200928 2 C py + 12 0.189051 2 C px 49 -0.187379 6 C py + 122 0.180620 16 H s 120 -0.155669 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914393D-01 + MO Center= -8.9D-01, -4.5D-02, -5.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287265 10 O px 66 0.262968 8 O px + 88 0.185348 10 O px 93 -0.183565 11 C px + 70 0.168715 8 O px 85 0.168847 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853069D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298407 9 O pz 41 0.273574 5 C pz + 113 0.253878 13 O pz 104 -0.216976 12 C pz + 117 0.190621 13 O pz 81 0.180302 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766552D-01 + MO Center= 2.8D-01, 1.8D+00, -8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266438 5 C py 41 0.234299 5 C pz + 130 0.233761 20 H s 22 -0.174807 3 C py + 131 0.169566 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619723D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300502 13 O px 39 0.282177 5 C px + 115 -0.215941 13 O px 21 0.199246 3 C px + 30 -0.184392 4 C px 43 0.172321 5 C px + 3 -0.166848 1 C px 128 -0.160190 19 H s + 132 0.150186 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384793D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221691 4 C py 22 -0.203793 3 C py + 4 0.188112 1 C py 13 -0.186436 2 C py + 124 0.162390 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224181D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.225967 9 O px 30 -0.205711 4 C px + 57 -0.203866 7 C px 21 0.190834 3 C px + 3 -0.189843 1 C px 12 0.164534 2 C px + 79 0.159843 9 O px 7 -0.150065 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.196013D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217674 13 O pz 86 0.198893 10 O pz + 5 -0.179544 1 C pz 117 0.173820 13 O pz + 32 -0.168931 4 C pz 90 0.162210 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872478D-01 + MO Center= -1.5D+00, -1.8D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394419 8 O pz 86 -0.320185 10 O pz + 72 0.302433 8 O pz 90 -0.280399 10 O pz + 111 -0.166898 13 O px 95 0.156661 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715088D-01 + MO Center= -6.2D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310518 13 O px 75 -0.308466 9 O px + 67 0.302114 8 O py 115 0.264239 13 O px + 79 -0.238485 9 O px 71 0.217566 8 O py + 86 -0.185226 10 O pz 51 0.175567 6 C s + 90 -0.156851 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639677D-01 + MO Center= -1.2D+00, -4.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353450 8 O py 66 -0.267256 8 O px + 71 0.255082 8 O py 52 -0.244056 6 C px + 75 0.228752 9 O px 85 0.183759 10 O py + 89 0.184671 10 O py 70 -0.182013 8 O px + 48 -0.175270 6 C px 79 0.173811 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543345D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527536 9 O py 80 0.381064 9 O py + 114 0.187044 13 O s 117 0.183891 13 O pz + 113 0.178464 13 O pz 40 0.158147 5 C py + 42 -0.153058 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657779D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322118 6 C pz 54 0.290807 6 C pz + 32 -0.283949 4 C pz 36 -0.234883 4 C pz + 14 -0.213326 2 C pz 5 0.183273 1 C pz + 18 -0.175671 2 C pz 68 -0.171751 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538118D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295692 3 C pz 59 -0.294495 7 C pz + 27 0.252515 3 C pz 14 -0.241938 2 C pz + 5 0.229392 1 C pz 63 -0.216634 7 C pz + 18 -0.208187 2 C pz 9 0.193380 1 C pz + 113 0.151405 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429653D-02 + MO Center= -8.9D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426286 4 C pz 54 0.380633 6 C pz + 9 -0.310615 1 C pz 63 -0.277514 7 C pz + 72 -0.267071 8 O pz 95 0.266184 11 C pz + 99 0.267332 11 C pz 32 0.264301 4 C pz + 50 0.217084 6 C pz 68 -0.215212 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278524D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502186 1 C pz 18 0.488002 2 C pz + 27 -0.479115 3 C pz 63 -0.458760 7 C pz + 59 -0.304208 7 C pz 5 0.271743 1 C pz + 14 0.263722 2 C pz 23 -0.254835 3 C pz + 105 0.150953 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697568D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577406 12 C px 129 0.535297 19 H s + 133 -0.493450 21 H s 102 0.486215 12 C px + 79 -0.451130 9 O px 75 -0.337392 9 O px + 43 0.313163 5 C px 61 -0.289131 7 C px + 15 0.265989 2 C s 51 -0.249323 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117681D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385159 14 H s 87 -0.856193 10 O s + 42 -0.665271 5 C s 129 0.544447 19 H s + 96 0.494273 11 C s 52 0.471044 6 C px + 88 0.454023 10 O px 60 -0.435010 7 C s + 133 0.364001 21 H s 33 -0.335080 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199481D-01 + MO Center= -4.6D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601997 11 C pz 36 -0.530208 4 C pz + 95 0.430860 11 C pz 27 0.394727 3 C pz + 18 0.372885 2 C pz 72 -0.367484 8 O pz + 54 -0.335270 6 C pz 68 -0.251033 8 O pz + 32 -0.225212 4 C pz 90 -0.219268 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333073D-01 + MO Center= 1.5D+00, -1.8D+00, -8.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197868 18 H s 33 -1.001876 4 C s + 125 0.964914 17 H s 123 0.911186 16 H s + 24 -0.833965 3 C s 15 -0.605707 2 C s + 42 0.602475 5 C s 121 0.548799 15 H s + 34 -0.498980 4 C px 6 -0.464274 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566873D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360160 5 C s 133 -1.370849 21 H s + 131 -0.992800 20 H s 129 -0.903074 19 H s + 119 0.580222 14 H s 105 -0.516863 12 C s + 123 -0.465003 16 H s 44 0.370502 5 C py + 16 0.341199 2 C px 114 0.325943 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853217D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.393490 17 H s 123 1.373529 16 H s + 24 1.306092 3 C s 15 -0.886045 2 C s + 121 -0.860937 15 H s 131 -0.856329 20 H s + 26 -0.661905 3 C py 16 -0.623927 2 C px + 17 -0.552036 2 C py 7 -0.529711 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954140D-01 + MO Center= 5.4D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412294 20 H s 45 -1.031354 5 C pz + 127 0.850715 18 H s 129 -0.854735 19 H s + 33 -0.800731 4 C s 121 -0.786910 15 H s + 6 0.709913 1 C s 133 -0.675538 21 H s + 123 0.580094 16 H s 24 0.527112 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139314D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935198 18 H s 123 -1.618918 16 H s + 6 1.432905 1 C s 34 -1.367923 4 C px + 16 1.241477 2 C px 33 -0.872644 4 C s + 60 0.736631 7 C s 35 0.600250 4 C py + 51 -0.591056 6 C s 131 -0.572509 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202658D-01 + MO Center= 3.2D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.346038 17 H s 26 1.161482 3 C py + 121 -1.147153 15 H s 43 -1.000673 5 C px + 129 -0.964213 19 H s 133 0.967839 21 H s + 7 -0.863031 1 C px 15 0.802474 2 C s + 62 0.802471 7 C py 16 -0.782335 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305832D-01 + MO Center= 7.9D-02, 5.4D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.398853 15 H s 129 -1.311080 19 H s + 125 -1.138178 17 H s 43 -1.122067 5 C px + 133 1.088994 21 H s 26 -1.066881 3 C py + 7 1.026465 1 C px 60 0.745794 7 C s + 51 -0.710563 6 C s 52 -0.707516 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.514365D-01 + MO Center= 3.4D-01, 4.2D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.710236 12 C s 44 1.066968 5 C py + 15 -0.897708 2 C s 114 -0.869165 13 O s + 121 0.797764 15 H s 131 -0.582006 20 H s + 8 0.524112 1 C py 35 0.518861 4 C py + 9 -0.503055 1 C pz 60 0.485544 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.714438D-01 + MO Center= 3.6D-01, -9.6D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.659096 15 H s 8 0.652588 1 C py + 62 0.648910 7 C py 54 -0.631440 6 C pz + 114 -0.601628 13 O s 24 0.594755 3 C s + 15 -0.574739 2 C s 35 0.530149 4 C py + 96 -0.514354 11 C s 18 -0.462515 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062306D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.181306 12 C s 42 2.005582 5 C s + 44 -1.633688 5 C py 107 -1.495476 12 C py + 45 1.002946 5 C pz 108 0.714466 12 C pz + 33 0.708384 4 C s 96 -0.650694 11 C s + 17 0.544970 2 C py 16 -0.455436 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211184D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846967 7 C s 33 -1.763618 4 C s + 24 1.667826 3 C s 26 1.266171 3 C py + 34 1.142290 4 C px 96 1.088524 11 C s + 51 -1.021928 6 C s 69 -0.999722 8 O s + 15 -0.987415 2 C s 17 -0.940329 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293285D-01 + MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.127822 11 C s 6 1.592792 1 C s + 60 -1.347897 7 C s 52 1.093449 6 C px + 25 0.896451 3 C px 33 -0.867274 4 C s + 87 -0.763515 10 O s 89 0.761584 10 O py + 62 0.740071 7 C py 15 0.711668 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577173D-01 + MO Center= -4.2D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.890687 11 C s 33 1.698000 4 C s + 6 -1.463284 1 C s 69 -1.342144 8 O s + 25 -1.289056 3 C px 97 -1.053360 11 C px + 34 -1.027453 4 C px 17 0.901770 2 C py + 53 -0.851523 6 C py 78 -0.808538 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848658D-01 + MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.725447 9 O s 108 1.696878 12 C pz + 60 1.675130 7 C s 96 -1.204917 11 C s + 33 -1.123701 4 C s 105 1.104651 12 C s + 42 1.052141 5 C s 107 -1.035366 12 C py + 8 -0.898802 1 C py 16 0.819120 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984725D-01 + MO Center= 1.1D+00, -1.6D+00, -4.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.505310 2 C s 24 -2.358923 3 C s + 35 -2.065414 4 C py 7 1.504339 1 C px + 17 -1.443834 2 C py 6 1.283028 1 C s + 52 -1.230092 6 C px 97 -1.210846 11 C px + 33 -1.071717 4 C s 26 -0.900653 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989170D-01 + MO Center= 6.5D-02, -1.6D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.054239 6 C py 8 1.943833 1 C py + 60 -1.626479 7 C s 108 1.458822 12 C pz + 24 1.249096 3 C s 6 1.183427 1 C s + 51 -1.178634 6 C s 78 -1.143930 9 O s + 97 -1.114921 11 C px 114 1.067996 13 O s + + Vector 69 Occ=0.000000D+00 E= 5.392222D-01 + MO Center= 2.8D-01, 2.5D-01, -4.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.576869 7 C s 51 2.248248 6 C s + 17 -1.559557 2 C py 108 1.450778 12 C pz + 98 1.378328 11 C py 6 -1.301720 1 C s + 116 1.139555 13 O py 8 -1.106954 1 C py + 107 1.058738 12 C py 53 -1.046288 6 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01633765 y = -0.01535427 z = 0.08510560 + + moments of inertia (a.u.) + ------------------ + 2437.571642066019 63.942933494078 44.804933206264 + 63.942933494078 1558.413364028395 -53.887088565140 + 44.804933206264 -53.887088565140 3623.416963055327 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.761902 0.000000 2.229473 + 1 0 1 0 0.244539 0.000000 1.192274 + 1 0 0 1 -0.878956 0.000000 6.215478 + + 2 2 0 0 -53.310691 0.000000 737.939162 + 2 1 1 0 -7.427024 0.000000 -46.303942 + 2 1 0 1 -0.316938 0.000000 -26.805109 + 2 0 2 0 -44.830784 0.000000 1260.671192 + 2 0 1 1 -3.628588 0.000000 14.970938 + 2 0 0 2 -62.307398 0.000000 98.309546 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.625065 -4.354318 0.335991 0.000063 -0.000012 -0.000015 + 2 C 3.718392 -1.630288 -0.642799 0.000086 -0.000058 -0.000014 + 3 C 1.679217 -5.579317 0.274992 0.000050 -0.000083 0.000042 + 4 C 3.858958 -4.207754 -0.220736 0.000020 -0.000056 0.000017 + 5 C 0.813240 6.513783 -0.575694 -0.000139 0.000057 0.000035 + 6 C -0.809280 -1.757300 -0.089475 0.000088 -0.000064 -0.000031 + 7 C 1.405650 -0.417140 -0.570879 -0.000163 0.000107 0.000025 + 8 O -5.268476 -1.923652 0.413018 0.000210 0.000353 -0.000085 + 9 O 0.979776 3.536568 2.873149 0.000064 -0.000034 0.000141 + 10 O -3.562183 1.834291 -0.382880 -0.000219 -0.000081 0.000052 + 11 C -3.379628 -0.679073 0.011918 -0.000202 -0.000155 -0.000014 + 12 C 1.042617 3.991053 0.642384 0.000136 -0.000059 -0.000196 + 13 O 1.415018 2.146985 -1.135188 -0.000141 0.000001 0.000055 + 14 H -5.261880 2.424749 -0.252873 0.000083 0.000013 0.000037 + 15 H -2.329106 -5.378194 0.711143 0.000003 0.000054 0.000002 + 16 H 5.372923 -0.534580 -1.035531 -0.000024 -0.000003 0.000020 + 17 H 1.775304 -7.574525 0.607114 0.000019 -0.000004 -0.000027 + 18 H 5.659580 -5.135661 -0.276087 -0.000001 0.000010 0.000020 + 19 H -0.758409 6.489400 -1.880432 0.000107 -0.000012 -0.000093 + 20 H 0.527442 7.941337 0.848838 -0.000025 -0.000018 0.000033 + 21 H 2.505941 6.928350 -1.645695 -0.000012 0.000046 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.80 | + ---------------------------------------- + | WALL | 0.07 | 12.81 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -644.67569277 -3.9D-06 0.00038 0.00006 0.00469 0.01315 428.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38135 0.00009 + 2 Stretch 1 6 1.39601 0.00006 + 3 Stretch 1 15 1.07056 -0.00003 + 4 Stretch 2 4 1.38410 0.00005 + 5 Stretch 2 7 1.38253 0.00013 + 6 Stretch 2 16 1.07049 -0.00003 + 7 Stretch 3 4 1.38784 -0.00002 + 8 Stretch 3 17 1.07155 0.00000 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48740 0.00008 + 11 Stretch 5 19 1.08100 -0.00002 + 12 Stretch 5 20 1.07787 0.00001 + 13 Stretch 5 21 1.08216 0.00000 + 14 Stretch 6 7 1.39342 -0.00008 + 15 Stretch 6 11 1.47597 0.00017 + 16 Stretch 7 13 1.38936 -0.00001 + 17 Stretch 8 11 1.21568 -0.00038 + 18 Stretch 9 12 1.20518 0.00014 + 19 Stretch 10 11 1.34978 -0.00007 + 20 Stretch 10 14 0.95465 -0.00007 + 21 Stretch 12 13 1.36964 -0.00009 + 22 Bend 1 3 4 119.51592 -0.00003 + 23 Bend 1 3 17 120.02940 0.00003 + 24 Bend 1 6 7 118.14959 -0.00000 + 25 Bend 1 6 11 116.04299 0.00008 + 26 Bend 2 4 3 120.07857 -0.00002 + 27 Bend 2 4 18 119.64224 0.00001 + 28 Bend 2 7 6 120.88523 -0.00000 + 29 Bend 2 7 13 116.38589 0.00004 + 30 Bend 3 1 6 121.32212 0.00004 + 31 Bend 3 1 15 120.68819 0.00001 + 32 Bend 3 4 18 120.27912 0.00001 + 33 Bend 4 2 7 120.04709 0.00002 + 34 Bend 4 2 16 121.40756 -0.00000 + 35 Bend 4 3 17 120.45465 0.00000 + 36 Bend 5 12 9 126.96520 -0.00001 + 37 Bend 5 12 13 110.70636 0.00005 + 38 Bend 6 1 15 117.98966 -0.00004 + 39 Bend 6 7 13 122.63918 -0.00004 + 40 Bend 6 11 8 123.68394 0.00009 + 41 Bend 6 11 10 116.18305 0.00004 + 42 Bend 7 2 16 118.54499 -0.00001 + 43 Bend 7 6 11 125.80733 -0.00007 + 44 Bend 7 13 12 123.20899 -0.00002 + 45 Bend 8 11 10 120.13243 -0.00013 + 46 Bend 9 12 13 122.30959 -0.00003 + 47 Bend 11 10 14 112.25829 0.00003 + 48 Bend 12 5 19 109.19956 0.00002 + 49 Bend 12 5 20 109.71860 -0.00003 + 50 Bend 12 5 21 109.94670 0.00003 + 51 Bend 19 5 20 110.31025 0.00002 + 52 Bend 19 5 21 107.76147 -0.00004 + 53 Bend 20 5 21 109.87636 -0.00000 + 54 Torsion 1 3 4 2 0.18486 -0.00001 + 55 Torsion 1 3 4 18 -179.91647 -0.00001 + 56 Torsion 1 6 7 2 0.45717 -0.00001 + 57 Torsion 1 6 7 13 176.88774 -0.00001 + 58 Torsion 1 6 11 8 -0.68201 -0.00001 + 59 Torsion 1 6 11 10 179.59570 -0.00004 + 60 Torsion 2 4 3 17 -179.87553 -0.00001 + 61 Torsion 2 7 6 11 -179.42743 -0.00002 + 62 Torsion 2 7 13 12 -108.16832 0.00003 + 63 Torsion 3 1 6 7 -0.26020 0.00001 + 64 Torsion 3 1 6 11 179.63563 0.00002 + 65 Torsion 3 4 2 7 0.00990 0.00001 + 66 Torsion 3 4 2 16 -179.76785 0.00000 + 67 Torsion 4 2 7 6 -0.33793 -0.00000 + 68 Torsion 4 2 7 13 -176.98287 0.00000 + 69 Torsion 4 3 1 6 -0.05650 -0.00000 + 70 Torsion 4 3 1 15 179.87048 0.00001 + 71 Torsion 5 12 13 7 -172.38787 0.00006 + 72 Torsion 6 1 3 17 -179.99637 -0.00000 + 73 Torsion 6 7 2 16 179.44613 0.00001 + 74 Torsion 6 7 13 12 75.25101 0.00003 + 75 Torsion 6 11 10 14 -178.56086 0.00004 + 76 Torsion 7 2 4 18 -179.88941 0.00001 + 77 Torsion 7 6 1 15 179.81091 -0.00000 + 78 Torsion 7 6 11 8 179.20474 0.00000 + 79 Torsion 7 6 11 10 -0.51755 -0.00003 + 80 Torsion 7 13 12 9 9.08955 0.00003 + 81 Torsion 8 11 10 14 1.70634 0.00000 + 82 Torsion 9 12 5 19 -122.39373 -0.00003 + 83 Torsion 9 12 5 20 -1.37934 -0.00000 + 84 Torsion 9 12 5 21 119.57104 -0.00001 + 85 Torsion 11 6 1 15 -0.29326 0.00001 + 86 Torsion 11 6 7 13 -2.99686 -0.00002 + 87 Torsion 13 7 2 16 2.80119 0.00001 + 88 Torsion 13 12 5 19 59.16909 -0.00006 + 89 Torsion 13 12 5 20 -179.81652 -0.00004 + 90 Torsion 13 12 5 21 -58.86615 -0.00004 + 91 Torsion 15 1 3 17 -0.06938 0.00001 + 92 Torsion 16 2 4 18 0.33284 -0.00000 + 93 Torsion 17 3 4 18 0.02313 -0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 428.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 428.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756682910 1.36D-02 2.19D-03 405.1 + 2 -644.6756944879 3.78D-04 6.79D-05 407.2 + 3 -644.6756944965 5.55D-06 1.55D-06 409.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694496508 + One-electron energy = -2441.862496355394 + Two-electron energy = 1010.649727106432 + Nuclear repulsion energy = 786.537074752454 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3914 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5385 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498237D+00 + MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327166 10 O s 83 0.289474 10 O s + 114 0.224300 13 O s 92 0.208614 11 C s + 65 0.203270 8 O s 69 0.197942 8 O s + 110 0.174477 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487467D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340035 13 O s 110 0.282397 13 O s + 78 0.215272 9 O s 74 0.208739 9 O s + 101 0.201312 12 C s 87 -0.193677 10 O s + 83 -0.169806 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391449D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371479 9 O s 114 -0.371976 13 O s + 74 0.352879 9 O s 110 -0.271741 13 O s + 104 0.212410 12 C pz 73 -0.161537 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382726D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395187 8 O s 87 -0.380549 10 O s + 65 0.344185 8 O s 83 -0.300834 10 O s + 94 -0.180868 11 C py 64 -0.159748 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191575D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202165 6 C s 2 0.183064 1 C s + 56 0.176215 7 C s 11 0.170719 2 C s + 29 0.170390 4 C s 20 0.169256 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073285D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236811 4 C s 47 -0.237352 6 C s + 33 0.159533 4 C s 20 0.156972 3 C s + 51 -0.156262 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064516D+00 + MO Center= 5.8D-01, 9.2D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200400 1 C s 11 -0.187630 2 C s + 38 0.181994 5 C s 42 0.174848 5 C s + 56 -0.163095 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022163D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269264 5 C s 42 0.267769 5 C s + 20 -0.171893 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257627D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219089 11 C s 29 0.188668 4 C s + 85 -0.162322 10 O py 33 0.159163 4 C s + 84 0.153799 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775002D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243987 13 O py 20 -0.171110 3 C s + 116 0.153440 13 O py 49 -0.150132 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371883D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215504 7 C px 85 -0.206644 10 O py + 48 -0.160061 6 C px 92 0.156171 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044536D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188235 13 O py 58 0.181270 7 C py + 85 0.180772 10 O py 94 -0.164809 11 C py + 101 -0.153928 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345276D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206435 11 C py 85 0.197952 10 O py + 13 0.170417 2 C py 22 -0.166858 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187443D-01 + MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271008 8 O s 84 0.239760 10 O px + 111 -0.184576 13 O px 66 -0.167900 8 O px + 67 -0.158399 8 O py 88 0.153834 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993845D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242519 9 O py 103 0.225327 12 C py + 78 -0.211494 9 O s 77 -0.205098 9 O pz + 41 0.183088 5 C pz 101 0.178269 12 C s + 105 0.173594 12 C s 42 -0.165501 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936044D-01 + MO Center= 2.8D-01, 7.8D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289545 13 O pz 103 -0.188917 12 C py + 117 0.187401 13 O pz 77 -0.179405 9 O pz + 78 -0.180225 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751665D-01 + MO Center= -2.6D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203479 10 O px 57 0.179925 7 C px + 111 0.158136 13 O px 67 -0.154182 8 O py + 69 0.153579 8 O s 22 0.152344 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680627D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209131 8 O px 31 0.171910 4 C py + 111 -0.171762 13 O px 30 -0.162268 4 C px + 22 0.157855 3 C py 51 -0.155311 6 C s + 94 -0.150121 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479880D-01 + MO Center= -1.6D+00, 2.5D-01, -1.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400058 10 O pz 90 0.279043 10 O pz + 95 0.274243 11 C pz 68 0.228431 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361189D-01 + MO Center= 2.6D-01, 4.9D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208413 1 C px 12 0.208064 2 C px + 39 0.169280 5 C px 57 -0.152174 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257866D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245019 1 C py 13 0.200937 2 C py + 12 0.188787 2 C px 49 -0.187368 6 C py + 122 0.180539 16 H s 120 -0.155538 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914261D-01 + MO Center= -8.9D-01, -4.5D-02, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287340 10 O px 66 0.262992 8 O px + 88 0.185379 10 O px 93 -0.183791 11 C px + 70 0.168760 8 O px 85 0.168867 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853404D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298210 9 O pz 41 0.273130 5 C pz + 113 0.253974 13 O pz 104 -0.216815 12 C pz + 117 0.190678 13 O pz 81 0.180196 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766642D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266363 5 C py 41 0.234561 5 C pz + 130 0.233811 20 H s 22 -0.174763 3 C py + 131 0.169607 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619339D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300764 13 O px 39 0.281690 5 C px + 115 -0.216114 13 O px 21 0.199276 3 C px + 30 -0.184520 4 C px 43 0.172088 5 C px + 3 -0.166754 1 C px 128 -0.160194 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385195D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221539 4 C py 22 -0.203555 3 C py + 4 0.188168 1 C py 13 -0.186126 2 C py + 124 0.162356 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223929D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226110 9 O px 30 -0.205663 4 C px + 57 -0.203774 7 C px 3 -0.189856 1 C px + 21 0.190614 3 C px 12 0.164197 2 C px + 79 0.159930 9 O px 7 -0.150022 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.195485D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217455 13 O pz 86 0.198936 10 O pz + 5 -0.179535 1 C pz 117 0.173667 13 O pz + 32 -0.168916 4 C pz 90 0.162225 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872610D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393941 8 O pz 86 -0.319174 10 O pz + 72 0.302054 8 O pz 90 -0.279554 10 O pz + 111 -0.168386 13 O px 95 0.156504 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715248D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310249 13 O px 75 -0.308266 9 O px + 67 0.301487 8 O py 115 0.263998 13 O px + 79 -0.238291 9 O px 71 0.217140 8 O py + 86 -0.186447 10 O pz 51 0.175331 6 C s + 90 -0.157981 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639834D-01 + MO Center= -1.2D+00, -7.8D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353305 8 O py 66 -0.267923 8 O px + 71 0.254967 8 O py 52 -0.243765 6 C px + 75 0.227804 9 O px 89 0.184996 10 O py + 85 0.184073 10 O py 70 -0.182483 8 O px + 48 -0.175012 6 C px 79 0.173085 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543340D-01 + MO Center= 3.2D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527079 9 O py 80 0.380738 9 O py + 114 0.186857 13 O s 117 0.183781 13 O pz + 113 0.178336 13 O pz 40 0.158229 5 C py + 42 -0.152921 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657265D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322018 6 C pz 54 0.290702 6 C pz + 32 -0.283762 4 C pz 36 -0.234745 4 C pz + 14 -0.213351 2 C pz 5 0.183328 1 C pz + 18 -0.175743 2 C pz 68 -0.171817 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537891D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295612 3 C pz 59 -0.294417 7 C pz + 27 0.252464 3 C pz 14 -0.241736 2 C pz + 5 0.229188 1 C pz 63 -0.216543 7 C pz + 18 -0.208084 2 C pz 9 0.193203 1 C pz + 113 0.151439 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427375D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425956 4 C pz 54 0.380404 6 C pz + 9 -0.310551 1 C pz 63 -0.277412 7 C pz + 72 -0.266996 8 O pz 95 0.266251 11 C pz + 99 0.267239 11 C pz 32 0.264146 4 C pz + 50 0.216961 6 C pz 68 -0.215205 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278748D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501897 1 C pz 18 0.487834 2 C pz + 27 -0.478501 3 C pz 63 -0.458311 7 C pz + 59 -0.304002 7 C pz 5 0.271602 1 C pz + 14 0.263628 2 C pz 23 -0.254508 3 C pz + 105 0.151206 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697949D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577261 12 C px 129 0.536099 19 H s + 133 -0.492774 21 H s 102 0.485920 12 C px + 79 -0.450982 9 O px 75 -0.337213 9 O px + 43 0.313132 5 C px 61 -0.288068 7 C px + 15 0.266011 2 C s 51 -0.248753 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117728D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385411 14 H s 87 -0.856144 10 O s + 42 -0.665029 5 C s 129 0.543795 19 H s + 96 0.494238 11 C s 52 0.471088 6 C px + 88 0.454134 10 O px 60 -0.435327 7 C s + 133 0.364860 21 H s 33 -0.334711 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199155D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601507 11 C pz 36 -0.529814 4 C pz + 95 0.430870 11 C pz 27 0.394621 3 C pz + 18 0.372173 2 C pz 72 -0.367232 8 O pz + 54 -0.334667 6 C pz 68 -0.250890 8 O pz + 32 -0.225084 4 C pz 90 -0.218699 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333232D-01 + MO Center= 1.5D+00, -1.8D+00, -9.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197970 18 H s 33 -1.002222 4 C s + 125 0.964916 17 H s 123 0.911344 16 H s + 24 -0.833810 3 C s 15 -0.605593 2 C s + 42 0.601418 5 C s 121 0.548674 15 H s + 34 -0.498424 4 C px 6 -0.464254 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566581D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360459 5 C s 133 -1.370618 21 H s + 131 -0.991972 20 H s 129 -0.904908 19 H s + 119 0.579944 14 H s 105 -0.516388 12 C s + 123 -0.465263 16 H s 44 0.370015 5 C py + 16 0.341362 2 C px 114 0.325809 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853235D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.392767 17 H s 123 1.372467 16 H s + 24 1.305386 3 C s 15 -0.884503 2 C s + 121 -0.859976 15 H s 131 -0.858727 20 H s + 26 -0.661295 3 C py 16 -0.623416 2 C px + 17 -0.551763 2 C py 7 -0.528949 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954005D-01 + MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411844 20 H s 45 -1.030524 5 C pz + 127 0.851319 18 H s 129 -0.852229 19 H s + 33 -0.801736 4 C s 121 -0.787917 15 H s + 6 0.710308 1 C s 133 -0.676066 21 H s + 123 0.582648 16 H s 24 0.529166 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139368D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935062 18 H s 123 -1.619283 16 H s + 6 1.433492 1 C s 34 -1.367519 4 C px + 16 1.241071 2 C px 33 -0.871942 4 C s + 60 0.736205 7 C s 35 0.601038 4 C py + 51 -0.590748 6 C s 131 -0.572991 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202676D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.343309 17 H s 26 1.159148 3 C py + 121 -1.142390 15 H s 43 -1.003459 5 C px + 129 -0.968079 19 H s 133 0.970838 21 H s + 7 -0.860130 1 C px 15 0.801020 2 C s + 62 0.801721 7 C py 16 -0.781499 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306013D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400750 15 H s 129 -1.309620 19 H s + 125 -1.140601 17 H s 43 -1.119808 5 C px + 133 1.086918 21 H s 26 -1.068553 3 C py + 7 1.027534 1 C px 60 0.747014 7 C s + 51 -0.710645 6 C s 52 -0.707193 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513640D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.705567 12 C s 44 1.063815 5 C py + 15 -0.900101 2 C s 114 -0.866923 13 O s + 121 0.802028 15 H s 131 -0.581923 20 H s + 8 0.524578 1 C py 35 0.519417 4 C py + 9 -0.505408 1 C pz 24 0.481795 3 C s + + Vector 61 Occ=0.000000D+00 E= 3.717040D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.656181 15 H s 8 0.652764 1 C py + 62 0.651136 7 C py 54 -0.632201 6 C pz + 114 -0.605263 13 O s 24 0.595735 3 C s + 15 -0.574477 2 C s 35 0.530726 4 C py + 96 -0.513184 11 C s 18 -0.461986 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061751D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.188747 12 C s 42 2.005314 5 C s + 44 -1.635090 5 C py 107 -1.493849 12 C py + 45 1.003212 5 C pz 108 0.711303 12 C pz + 33 0.706832 4 C s 96 -0.655518 11 C s + 17 0.542666 2 C py 16 -0.454747 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211552D-01 + MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.841411 7 C s 33 -1.767689 4 C s + 24 1.666116 3 C s 26 1.263711 3 C py + 34 1.142678 4 C px 96 1.100589 11 C s + 51 -1.021931 6 C s 69 -1.000836 8 O s + 15 -0.984930 2 C s 17 -0.942097 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293629D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.125894 11 C s 6 1.585486 1 C s + 60 -1.361315 7 C s 52 1.096414 6 C px + 25 0.889259 3 C px 33 -0.853719 4 C s + 87 -0.764300 10 O s 89 0.761269 10 O py + 62 0.743923 7 C py 15 0.717060 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576830D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.883461 11 C s 33 1.702556 4 C s + 6 -1.471087 1 C s 69 -1.338442 8 O s + 25 -1.292143 3 C px 97 -1.050724 11 C px + 34 -1.029326 4 C px 17 0.903072 2 C py + 53 -0.855087 6 C py 78 -0.805184 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847694D-01 + MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.719926 9 O s 108 1.688255 12 C pz + 60 1.674950 7 C s 96 -1.197336 11 C s + 33 -1.118030 4 C s 105 1.101550 12 C s + 42 1.054078 5 C s 107 -1.041532 12 C py + 8 -0.906458 1 C py 16 0.825861 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985126D-01 + MO Center= 1.1D+00, -1.6D+00, -3.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.444669 2 C s 24 -2.424359 3 C s + 35 -2.051204 4 C py 7 1.532376 1 C px + 17 -1.462414 2 C py 6 1.214506 1 C s + 52 -1.198697 6 C px 97 -1.146375 11 C px + 33 -1.068935 4 C s 26 -0.919956 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989148D-01 + MO Center= 4.8D-02, -1.8D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.058855 6 C py 8 1.938373 1 C py + 60 -1.579667 7 C s 108 1.443020 12 C pz + 6 1.240942 1 C s 15 1.173173 2 C s + 97 -1.178156 11 C px 51 -1.171466 6 C s + 78 -1.134690 9 O s 24 1.113825 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390541D-01 + MO Center= 2.8D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.585872 7 C s 51 2.250433 6 C s + 17 -1.560209 2 C py 108 1.448854 12 C pz + 98 1.378953 11 C py 6 -1.309439 1 C s + 116 1.139465 13 O py 8 -1.116495 1 C py + 53 -1.058401 6 C py 107 1.054579 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01716818 y = -0.01549021 z = 0.08517178 + + moments of inertia (a.u.) + ------------------ + 2436.992797284033 64.419066523848 45.607717406863 + 64.419066523848 1558.281155848170 -53.609498150701 + 45.607717406863 -53.609498150701 3622.057650475530 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.764564 0.000000 2.159591 + 1 0 1 0 0.246426 0.000000 1.180226 + 1 0 0 1 -0.880254 0.000000 6.220354 + + 2 2 0 0 -53.300546 0.000000 737.721123 + 2 1 1 0 -7.415325 0.000000 -46.512065 + 2 1 0 1 -0.290939 0.000000 -27.230646 + 2 0 2 0 -44.833883 0.000000 1260.188941 + 2 0 1 1 -3.624582 0.000000 14.830551 + 2 0 0 2 -62.304495 0.000000 98.487455 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-06 hess= 1.3D-06 energy= -644.675694 mode=downhill + new step= 1.17 predicted energy= -644.675695 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33032110 -2.30320237 0.18068298 + 2 C 6.0000 1.96755383 -0.86252742 -0.34318104 + 3 C 6.0000 0.88889725 -2.95155490 0.14700934 + 4 C 6.0000 2.04203129 -2.22635930 -0.11878606 + 5 C 6.0000 0.43173239 3.44692371 -0.30289242 + 6 C 6.0000 -0.42793759 -0.92907444 -0.04582678 + 7 C 6.0000 0.74393201 -0.22050988 -0.30288438 + 8 O 8.0000 -2.78742782 -1.01896406 0.21987104 + 9 O 8.0000 0.51162383 1.86947626 1.52077454 + 10 O 8.0000 -1.88542670 0.97009415 -0.20611316 + 11 C 6.0000 -1.78833248 -0.35937336 0.00675824 + 12 C 6.0000 0.54946660 2.11141370 0.34080576 + 13 O 8.0000 0.74920516 1.13661727 -0.60073538 + 14 H 1.0000 -2.78535713 1.28182369 -0.14003915 + 15 H 1.0000 -1.23164637 -2.84499268 0.38148905 + 16 H 1.0000 2.84276152 -0.28309316 -0.55346151 + 17 H 1.0000 0.93992348 -4.00707899 0.32449391 + 18 H 1.0000 2.99459043 -2.71785624 -0.14997461 + 19 H 1.0000 -0.39870722 3.43550031 -0.99482133 + 20 H 1.0000 0.28012864 4.20212611 0.45113512 + 21 H 1.0000 1.32891807 3.66484048 -0.86721991 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5449961342 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.1477499101 1.1781930273 6.2211510726 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 443.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 443.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756923951 2.34D-03 3.72D-04 418.8 + 2 -644.6756945072 3.58D-04 6.87D-05 421.5 + 3 -644.6756945128 3.30D-06 7.35D-07 422.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694512818 + One-electron energy = -2441.878604465425 + Two-electron energy = 1010.657913818453 + Nuclear repulsion energy = 786.544996134154 + + Time for solution = 13.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8044 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5385 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498219D+00 + MO Center= -1.4D+00, 5.0D-01, -1.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327064 10 O s 83 0.289374 10 O s + 114 0.224568 13 O s 92 0.208485 11 C s + 65 0.203099 8 O s 69 0.197778 8 O s + 110 0.174699 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487454D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339814 13 O s 110 0.282219 13 O s + 78 0.215204 9 O s 74 0.208674 9 O s + 101 0.201220 12 C s 87 -0.193991 10 O s + 83 -0.170087 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391455D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371463 9 O s 114 -0.372044 13 O s + 74 0.352866 9 O s 110 -0.271794 13 O s + 104 0.212410 12 C pz 73 -0.161531 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382716D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395263 8 O s 87 -0.380492 10 O s + 65 0.344247 8 O s 83 -0.300782 10 O s + 94 -0.180868 11 C py 64 -0.159777 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191571D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202164 6 C s 2 0.183058 1 C s + 56 0.176220 7 C s 11 0.170721 2 C s + 29 0.170387 4 C s 20 0.169253 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236795 4 C s 47 -0.237328 6 C s + 33 0.159518 4 C s 20 0.156981 3 C s + 51 -0.156229 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064520D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200391 1 C s 11 -0.187632 2 C s + 38 0.182018 5 C s 42 0.174869 5 C s + 56 -0.163046 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022167D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269223 5 C s 42 0.267730 5 C s + 20 -0.171931 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257627D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219083 11 C s 29 0.188683 4 C s + 85 -0.162298 10 O py 33 0.159174 4 C s + 84 0.153808 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774801D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243962 13 O py 20 -0.171112 3 C s + 116 0.153429 13 O py 49 -0.150131 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371917D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215511 7 C px 85 -0.206570 10 O py + 48 -0.160107 6 C px 92 0.156166 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044436D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188210 13 O py 58 0.181245 7 C py + 85 0.180795 10 O py 94 -0.164820 11 C py + 101 -0.153934 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345129D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206399 11 C py 85 0.197916 10 O py + 13 0.170406 2 C py 22 -0.166854 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187459D-01 + MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270976 8 O s 84 0.239761 10 O px + 111 -0.184560 13 O px 66 -0.167837 8 O px + 67 -0.158397 8 O py 88 0.153831 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993824D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242529 9 O py 103 0.225223 12 C py + 78 -0.211552 9 O s 77 -0.205121 9 O pz + 41 0.183065 5 C pz 101 0.178254 12 C s + 105 0.173539 12 C s 42 -0.165424 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936058D-01 + MO Center= 2.8D-01, 7.8D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289526 13 O pz 103 -0.188973 12 C py + 117 0.187376 13 O pz 77 -0.179304 9 O pz + 78 -0.180138 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751600D-01 + MO Center= -2.5D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203457 10 O px 57 0.179930 7 C px + 111 0.158087 13 O px 67 -0.154139 8 O py + 69 0.153514 8 O s 22 0.152338 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680567D-01 + MO Center= 2.9D-01, -5.4D-01, 7.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209129 8 O px 31 0.171898 4 C py + 111 -0.171825 13 O px 30 -0.162250 4 C px + 22 0.157796 3 C py 51 -0.155307 6 C s + 94 -0.150116 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479826D-01 + MO Center= -1.6D+00, 2.5D-01, -1.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399994 10 O pz 90 0.279002 10 O pz + 95 0.274152 11 C pz 68 0.228296 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361114D-01 + MO Center= 2.6D-01, 4.9D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208410 1 C px 12 0.208065 2 C px + 39 0.169242 5 C px 57 -0.152145 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257876D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245004 1 C py 13 0.200938 2 C py + 12 0.188742 2 C px 49 -0.187366 6 C py + 122 0.180525 16 H s 120 -0.155516 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914238D-01 + MO Center= -8.9D-01, -4.5D-02, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287352 10 O px 66 0.262996 8 O px + 88 0.185384 10 O px 93 -0.183830 11 C px + 70 0.168768 8 O px 85 0.168870 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853462D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298177 9 O pz 41 0.273053 5 C pz + 113 0.253991 13 O pz 104 -0.216788 12 C pz + 117 0.190688 13 O pz 81 0.180177 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766658D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266350 5 C py 41 0.234607 5 C pz + 130 0.233820 20 H s 22 -0.174754 3 C py + 131 0.169614 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619275D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300808 13 O px 39 0.281607 5 C px + 115 -0.216144 13 O px 21 0.199280 3 C px + 30 -0.184540 4 C px 43 0.172048 5 C px + 3 -0.166738 1 C px 128 -0.160195 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385263D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221514 4 C py 22 -0.203515 3 C py + 4 0.188178 1 C py 13 -0.186073 2 C py + 124 0.162350 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223886D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226134 9 O px 30 -0.205655 4 C px + 57 -0.203758 7 C px 3 -0.189859 1 C px + 21 0.190576 3 C px 12 0.164139 2 C px + 79 0.159945 9 O px 7 -0.150015 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.195396D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217417 13 O pz 86 0.198944 10 O pz + 5 -0.179534 1 C pz 117 0.173640 13 O pz + 32 -0.168913 4 C pz 90 0.162227 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872633D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393858 8 O pz 86 -0.319001 10 O pz + 72 0.301988 8 O pz 90 -0.279409 10 O pz + 111 -0.168639 13 O px 95 0.156477 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715275D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310203 13 O px 75 -0.308233 9 O px + 67 0.301377 8 O py 115 0.263958 13 O px + 79 -0.238259 9 O px 71 0.217065 8 O py + 86 -0.186656 10 O pz 51 0.175288 6 C s + 90 -0.158174 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639860D-01 + MO Center= -1.2D+00, -8.4D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353283 8 O py 66 -0.268037 8 O px + 71 0.254949 8 O py 52 -0.243717 6 C px + 75 0.227639 9 O px 89 0.185052 10 O py + 85 0.184127 10 O py 70 -0.182564 8 O px + 48 -0.174968 6 C px 79 0.172958 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543340D-01 + MO Center= 3.2D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527001 9 O py 80 0.380682 9 O py + 114 0.186825 13 O s 117 0.183761 13 O pz + 113 0.178313 13 O pz 40 0.158242 5 C py + 42 -0.152898 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657177D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322001 6 C pz 54 0.290684 6 C pz + 32 -0.283730 4 C pz 36 -0.234721 4 C pz + 14 -0.213356 2 C pz 5 0.183337 1 C pz + 18 -0.175755 2 C pz 68 -0.171828 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537852D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295599 3 C pz 59 -0.294403 7 C pz + 27 0.252456 3 C pz 14 -0.241701 2 C pz + 5 0.229153 1 C pz 63 -0.216528 7 C pz + 18 -0.208066 2 C pz 9 0.193173 1 C pz + 113 0.151445 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.426996D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425900 4 C pz 54 0.380365 6 C pz + 9 -0.310540 1 C pz 63 -0.277396 7 C pz + 72 -0.266983 8 O pz 95 0.266262 11 C pz + 99 0.267223 11 C pz 32 0.264119 4 C pz + 50 0.216941 6 C pz 68 -0.215203 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278786D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501848 1 C pz 18 0.487807 2 C pz + 27 -0.478396 3 C pz 63 -0.458237 7 C pz + 59 -0.303967 7 C pz 5 0.271578 1 C pz + 14 0.263612 2 C pz 23 -0.254452 3 C pz + 105 0.151239 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698012D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577235 12 C px 129 0.536236 19 H s + 133 -0.492657 21 H s 102 0.485869 12 C px + 79 -0.450957 9 O px 75 -0.337183 9 O px + 43 0.313126 5 C px 61 -0.287884 7 C px + 15 0.266018 2 C s 51 -0.248653 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117736D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385439 14 H s 87 -0.856130 10 O s + 42 -0.664971 5 C s 129 0.543668 19 H s + 96 0.494222 11 C s 52 0.471075 6 C px + 88 0.454149 10 O px 60 -0.435353 7 C s + 133 0.364992 21 H s 33 -0.334644 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199101D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601416 11 C pz 36 -0.529741 4 C pz + 95 0.430867 11 C pz 27 0.394597 3 C pz + 18 0.372047 2 C pz 72 -0.367185 8 O pz + 54 -0.334559 6 C pz 68 -0.250863 8 O pz + 32 -0.225060 4 C pz 90 -0.218602 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333260D-01 + MO Center= 1.5D+00, -1.8D+00, -9.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197987 18 H s 33 -1.002279 4 C s + 125 0.964915 17 H s 123 0.911371 16 H s + 24 -0.833785 3 C s 15 -0.605577 2 C s + 42 0.601236 5 C s 121 0.548655 15 H s + 34 -0.498330 4 C px 6 -0.464249 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566531D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360508 5 C s 133 -1.370580 21 H s + 131 -0.991831 20 H s 129 -0.905219 19 H s + 119 0.579895 14 H s 105 -0.516308 12 C s + 123 -0.465297 16 H s 44 0.369934 5 C py + 16 0.341376 2 C px 114 0.325779 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853240D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.392656 17 H s 123 1.372284 16 H s + 24 1.305252 3 C s 15 -0.884277 2 C s + 121 -0.859807 15 H s 131 -0.859113 20 H s + 26 -0.661210 3 C py 16 -0.623307 2 C px + 17 -0.551708 2 C py 7 -0.528802 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953984D-01 + MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411774 20 H s 45 -1.030389 5 C pz + 127 0.851389 18 H s 129 -0.851798 19 H s + 33 -0.801939 4 C s 121 -0.788105 15 H s + 6 0.710352 1 C s 133 -0.676172 21 H s + 123 0.583096 16 H s 24 0.529536 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139376D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935048 18 H s 123 -1.619350 16 H s + 6 1.433598 1 C s 34 -1.367463 4 C px + 16 1.241020 2 C px 33 -0.871808 4 C s + 60 0.736188 7 C s 35 0.601183 4 C py + 51 -0.590722 6 C s 131 -0.573068 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202681D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.342828 17 H s 26 1.158732 3 C py + 121 -1.141560 15 H s 43 -1.003937 5 C px + 129 -0.968738 19 H s 133 0.971355 21 H s + 7 -0.859611 1 C px 15 0.800755 2 C s + 62 0.801584 7 C py 16 -0.781352 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306042D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401069 15 H s 129 -1.309377 19 H s + 125 -1.141019 17 H s 43 -1.119418 5 C px + 133 1.086551 21 H s 26 -1.068846 3 C py + 7 1.027726 1 C px 60 0.747218 7 C s + 51 -0.710664 6 C s 52 -0.707147 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513518D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.704766 12 C s 44 1.063272 5 C py + 15 -0.900512 2 C s 114 -0.866549 13 O s + 121 0.802776 15 H s 131 -0.581908 20 H s + 8 0.524669 1 C py 35 0.519518 4 C py + 9 -0.505804 1 C pz 24 0.481903 3 C s + + Vector 61 Occ=0.000000D+00 E= 3.717482D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652788 1 C py 121 0.655680 15 H s + 62 0.651499 7 C py 54 -0.632333 6 C pz + 114 -0.605866 13 O s 24 0.595889 3 C s + 15 -0.574436 2 C s 35 0.530822 4 C py + 96 -0.512982 11 C s 18 -0.461901 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061650D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.190060 12 C s 42 2.005298 5 C s + 44 -1.635347 5 C py 107 -1.493588 12 C py + 45 1.003274 5 C pz 108 0.710775 12 C pz + 33 0.706506 4 C s 96 -0.656329 11 C s + 17 0.542225 2 C py 16 -0.454551 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211610D-01 + MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.840579 7 C s 33 -1.768369 4 C s + 24 1.665783 3 C s 26 1.263302 3 C py + 34 1.142723 4 C px 96 1.102587 11 C s + 51 -1.021953 6 C s 69 -1.001013 8 O s + 15 -0.984542 2 C s 17 -0.942410 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293687D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.125594 11 C s 6 1.584254 1 C s + 60 -1.363558 7 C s 52 1.096926 6 C px + 25 0.888047 3 C px 33 -0.851477 4 C s + 87 -0.764426 10 O s 89 0.761215 10 O py + 62 0.744583 7 C py 15 0.717952 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576773D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.882239 11 C s 33 1.703323 4 C s + 6 -1.472395 1 C s 69 -1.337823 8 O s + 25 -1.292664 3 C px 97 -1.050284 11 C px + 34 -1.029638 4 C px 17 0.903293 2 C py + 53 -0.855677 6 C py 78 -0.804604 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847530D-01 + MO Center= 2.1D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.718952 9 O s 108 1.686735 12 C pz + 60 1.674907 7 C s 96 -1.196037 11 C s + 33 -1.117082 4 C s 105 1.101024 12 C s + 42 1.054394 5 C s 107 -1.042585 12 C py + 8 -0.907770 1 C py 16 0.826997 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985190D-01 + MO Center= 1.1D+00, -1.6D+00, -3.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.431806 2 C s 24 -2.436428 3 C s + 35 -2.047610 4 C py 7 1.537343 1 C px + 17 -1.465448 2 C py 6 1.200662 1 C s + 52 -1.191970 6 C px 97 -1.133240 11 C px + 33 -1.067827 4 C s 26 -0.923521 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989141D-01 + MO Center= 4.5D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.059305 6 C py 8 1.936838 1 C py + 60 -1.570356 7 C s 108 1.438998 12 C pz + 6 1.252180 1 C s 15 1.198863 2 C s + 97 -1.190296 11 C px 51 -1.169898 6 C s + 78 -1.132158 9 O s 24 1.086733 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390264D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.587284 7 C s 51 2.250922 6 C s + 17 -1.560355 2 C py 108 1.448527 12 C pz + 98 1.379019 11 C py 6 -1.310766 1 C s + 116 1.139448 13 O py 8 -1.118131 1 C py + 53 -1.060423 6 C py 107 1.053871 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01730891 y = -0.01551315 z = 0.08518264 + + moments of inertia (a.u.) + ------------------ + 2436.894558574210 64.499187287888 45.743715609669 + 64.499187287888 1558.258999678013 -53.562294593034 + 45.743715609669 -53.562294593034 3621.827537330138 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.765016 0.000000 2.147750 + 1 0 1 0 0.246749 0.000000 1.178193 + 1 0 0 1 -0.880473 0.000000 6.221151 + + 2 2 0 0 -53.298846 0.000000 737.684330 + 2 1 1 0 -7.413334 0.000000 -46.547033 + 2 1 0 1 -0.286534 0.000000 -27.302722 + 2 0 2 0 -44.834421 0.000000 1260.107158 + 2 0 1 1 -3.623896 0.000000 14.806696 + 2 0 0 2 -62.303984 0.000000 98.517594 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.624216 -4.352421 0.341441 0.000028 -0.000021 -0.000061 + 2 C 3.718138 -1.629940 -0.648518 0.000032 0.000153 -0.000044 + 3 C 1.679772 -5.577630 0.277807 -0.000044 -0.000078 0.000026 + 4 C 3.858880 -4.207209 -0.224473 0.000054 -0.000062 0.000037 + 5 C 0.815856 6.513741 -0.572384 -0.000065 0.000006 -0.000019 + 6 C -0.808685 -1.755696 -0.086600 0.000089 0.000239 0.000016 + 7 C 1.405828 -0.416703 -0.572368 -0.000083 -0.000144 0.000019 + 8 O -5.267475 -1.925563 0.415496 -0.000155 -0.000188 -0.000017 + 9 O 0.966829 3.532798 2.873847 0.000039 -0.000009 0.000095 + 10 O -3.562940 1.833212 -0.389497 0.000056 0.000161 -0.000004 + 11 C -3.379458 -0.679117 0.012771 0.000032 0.000052 -0.000001 + 12 C 1.038341 3.989993 0.644030 0.000063 0.000054 -0.000028 + 13 O 1.415792 2.147895 -1.135225 -0.000114 0.000003 -0.000123 + 14 H -5.263562 2.422296 -0.264636 0.000051 -0.000041 0.000015 + 15 H -2.327474 -5.376257 0.720910 -0.000024 -0.000017 0.000041 + 16 H 5.372040 -0.534968 -1.045891 -0.000015 -0.000015 -0.000001 + 17 H 1.776198 -7.572281 0.613205 0.000009 0.000001 0.000010 + 18 H 5.658955 -5.136004 -0.283411 -0.000002 -0.000009 -0.000001 + 19 H -0.753447 6.492154 -1.879940 0.000114 -0.000065 -0.000054 + 20 H 0.529366 7.940867 0.852522 -0.000034 -0.000014 0.000065 + 21 H 2.511291 6.925544 -1.638808 -0.000031 -0.000004 0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.23 | + ---------------------------------------- + | WALL | 0.07 | 13.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -644.67569451 -1.7D-06 0.00023 0.00004 0.00393 0.01295 471.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00002 + 2 Stretch 1 6 1.39609 0.00009 + 3 Stretch 1 15 1.07063 0.00004 + 4 Stretch 2 4 1.38417 0.00010 + 5 Stretch 2 7 1.38241 0.00002 + 6 Stretch 2 16 1.07049 -0.00002 + 7 Stretch 3 4 1.38790 0.00004 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48721 -0.00008 + 11 Stretch 5 19 1.08098 -0.00005 + 12 Stretch 5 20 1.07790 0.00004 + 13 Stretch 5 21 1.08208 -0.00004 + 14 Stretch 6 7 1.39335 -0.00012 + 15 Stretch 6 11 1.47580 0.00001 + 16 Stretch 7 13 1.38944 -0.00002 + 17 Stretch 8 11 1.21600 0.00023 + 18 Stretch 9 12 1.20511 0.00009 + 19 Stretch 10 11 1.34990 0.00011 + 20 Stretch 10 14 0.95468 -0.00006 + 21 Stretch 12 13 1.36990 0.00002 + 22 Bend 1 3 4 119.52268 -0.00004 + 23 Bend 1 3 17 120.02308 0.00002 + 24 Bend 1 6 7 118.14209 0.00002 + 25 Bend 1 6 11 116.01635 -0.00000 + 26 Bend 2 4 3 120.07773 -0.00003 + 27 Bend 2 4 18 119.64907 0.00002 + 28 Bend 2 7 6 120.90692 0.00006 + 29 Bend 2 7 13 116.36007 0.00002 + 30 Bend 3 1 6 121.31595 0.00001 + 31 Bend 3 1 15 120.67215 -0.00001 + 32 Bend 3 4 18 120.27312 0.00001 + 33 Bend 4 2 7 120.03268 -0.00002 + 34 Bend 4 2 16 121.41132 0.00001 + 35 Bend 4 3 17 120.45422 0.00001 + 36 Bend 5 12 9 126.98371 0.00000 + 37 Bend 5 12 13 110.67456 -0.00001 + 38 Bend 6 1 15 118.01188 -0.00000 + 39 Bend 6 7 13 122.64609 -0.00008 + 40 Bend 6 11 8 123.65723 -0.00001 + 41 Bend 6 11 10 116.15930 -0.00006 + 42 Bend 7 2 16 118.55563 0.00001 + 43 Bend 7 6 11 125.84118 -0.00002 + 44 Bend 7 13 12 123.17139 -0.00010 + 45 Bend 8 11 10 120.18243 0.00007 + 46 Bend 9 12 13 122.32285 0.00001 + 47 Bend 11 10 14 112.23915 -0.00002 + 48 Bend 12 5 19 109.17003 -0.00002 + 49 Bend 12 5 20 109.72570 -0.00003 + 50 Bend 12 5 21 109.93375 0.00000 + 51 Bend 19 5 20 110.31129 0.00004 + 52 Bend 19 5 21 107.77420 -0.00001 + 53 Bend 20 5 21 109.89758 0.00002 + 54 Torsion 1 3 4 2 0.23473 -0.00000 + 55 Torsion 1 3 4 18 -179.86391 0.00000 + 56 Torsion 1 6 7 2 0.51739 -0.00000 + 57 Torsion 1 6 7 13 177.00289 0.00000 + 58 Torsion 1 6 11 8 -0.64879 -0.00003 + 59 Torsion 1 6 11 10 179.72288 -0.00003 + 60 Torsion 2 4 3 17 -179.81768 0.00000 + 61 Torsion 2 7 6 11 -179.24915 -0.00000 + 62 Torsion 2 7 13 12 -108.39099 0.00001 + 63 Torsion 3 1 6 7 -0.28130 0.00001 + 64 Torsion 3 1 6 11 179.50810 0.00001 + 65 Torsion 3 4 2 7 -0.00163 0.00001 + 66 Torsion 3 4 2 16 -179.78052 0.00000 + 67 Torsion 4 2 7 6 -0.38246 -0.00000 + 68 Torsion 4 2 7 13 -177.08003 -0.00001 + 69 Torsion 4 3 1 6 -0.08982 -0.00001 + 70 Torsion 4 3 1 15 179.84358 0.00001 + 71 Torsion 5 12 13 7 -172.49372 0.00003 + 72 Torsion 6 1 3 17 179.96235 -0.00001 + 73 Torsion 6 7 2 16 179.40270 0.00000 + 74 Torsion 6 7 13 12 74.97421 -0.00000 + 75 Torsion 6 11 10 14 -178.70682 0.00001 + 76 Torsion 7 2 4 18 -179.90361 0.00000 + 77 Torsion 7 6 1 15 179.78359 -0.00001 + 78 Torsion 7 6 11 8 179.12213 -0.00003 + 79 Torsion 7 6 11 10 -0.50620 -0.00003 + 80 Torsion 7 13 12 9 8.98471 0.00000 + 81 Torsion 8 11 10 14 1.65106 0.00001 + 82 Torsion 9 12 5 19 -122.27956 -0.00003 + 83 Torsion 9 12 5 20 -1.27802 -0.00001 + 84 Torsion 9 12 5 21 119.69495 -0.00000 + 85 Torsion 11 6 1 15 -0.42701 -0.00001 + 86 Torsion 11 6 7 13 -2.76364 0.00001 + 87 Torsion 13 7 2 16 2.70513 -0.00000 + 88 Torsion 13 12 5 19 59.28448 -0.00006 + 89 Torsion 13 12 5 20 -179.71398 -0.00004 + 90 Torsion 13 12 5 21 -58.74101 -0.00003 + 91 Torsion 15 1 3 17 -0.10425 0.00001 + 92 Torsion 16 2 4 18 0.31750 -0.00000 + 93 Torsion 17 3 4 18 0.08368 0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 472.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 472.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756866328 7.59D-03 1.07D-03 445.5 + 2 -644.6756955307 3.59D-04 6.81D-05 447.8 + 3 -644.6756955366 5.22D-06 1.76D-06 449.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675695536644 + One-electron energy = -2441.839779535114 + Two-electron energy = 1010.638699616636 + Nuclear repulsion energy = 786.525384381835 + + Time for solution = 12.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8044 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498239D+00 + MO Center= -1.4D+00, 5.0D-01, -1.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327404 10 O s 83 0.289673 10 O s + 114 0.223662 13 O s 92 0.208869 11 C s + 65 0.203554 8 O s 69 0.198199 8 O s + 110 0.173961 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487465D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340238 13 O s 110 0.282569 13 O s + 78 0.215624 9 O s 74 0.209072 9 O s + 101 0.201550 12 C s 87 -0.193103 10 O s + 83 -0.169310 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391486D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371357 9 O s 114 -0.372225 13 O s + 74 0.352788 9 O s 110 -0.271948 13 O s + 104 0.212401 12 C pz 73 -0.161495 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382697D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395163 8 O s 87 -0.380680 10 O s + 65 0.344177 8 O s 83 -0.300926 10 O s + 94 -0.180929 11 C py 64 -0.159746 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191585D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202124 6 C s 2 0.183059 1 C s + 56 0.176189 7 C s 11 0.170748 2 C s + 29 0.170428 4 C s 20 0.169273 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236838 4 C s 47 -0.237451 6 C s + 33 0.159515 4 C s 20 0.156793 3 C s + 51 -0.156272 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064537D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200374 1 C s 11 -0.187528 2 C s + 38 0.182031 5 C s 42 0.174893 5 C s + 56 -0.163201 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022164D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269262 5 C s 42 0.267781 5 C s + 20 -0.171917 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257610D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219008 11 C s 29 0.188689 4 C s + 85 -0.162077 10 O py 33 0.159161 4 C s + 84 0.153828 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774820D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243931 13 O py 20 -0.171129 3 C s + 116 0.153449 13 O py 49 -0.150117 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371809D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215444 7 C px 85 -0.206355 10 O py + 48 -0.160226 6 C px 92 0.156163 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044499D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188122 13 O py 58 0.181224 7 C py + 85 0.180897 10 O py 94 -0.164876 11 C py + 101 -0.153865 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345033D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206294 11 C py 85 0.197827 10 O py + 13 0.170411 2 C py 22 -0.166821 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187043D-01 + MO Center= -7.9D-01, -3.2D-01, -1.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270905 8 O s 84 0.239449 10 O px + 111 -0.184613 13 O px 66 -0.167824 8 O px + 67 -0.158287 8 O py 88 0.153636 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993845D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242541 9 O py 103 0.225179 12 C py + 78 -0.211603 9 O s 77 -0.205179 9 O pz + 41 0.182922 5 C pz 101 0.178228 12 C s + 105 0.173460 12 C s 42 -0.165304 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936105D-01 + MO Center= 2.8D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289519 13 O pz 103 -0.189023 12 C py + 117 0.187356 13 O pz 77 -0.179222 9 O pz + 78 -0.180098 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751412D-01 + MO Center= -2.6D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203443 10 O px 57 0.179817 7 C px + 111 0.157950 13 O px 67 -0.154183 8 O py + 69 0.153606 8 O s 22 0.152343 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680623D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209117 8 O px 31 0.171898 4 C py + 111 -0.171919 13 O px 30 -0.162320 4 C px + 22 0.157658 3 C py 51 -0.155318 6 C s + 94 -0.150077 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479971D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399784 10 O pz 90 0.278840 10 O pz + 95 0.274108 11 C pz 68 0.228202 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361014D-01 + MO Center= 2.6D-01, 5.0D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208504 1 C px 12 0.208094 2 C px + 39 0.169358 5 C px 57 -0.152190 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258109D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244990 1 C py 13 0.200923 2 C py + 12 0.188638 2 C px 49 -0.187277 6 C py + 122 0.180524 16 H s 120 -0.155542 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914175D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287446 10 O px 66 0.263098 8 O px + 88 0.185405 10 O px 93 -0.183952 11 C px + 70 0.168814 8 O px 85 0.168881 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853425D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298048 9 O pz 41 0.272608 5 C pz + 113 0.254143 13 O pz 104 -0.216714 12 C pz + 117 0.190801 13 O pz 81 0.180097 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766604D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266346 5 C py 41 0.234991 5 C pz + 130 0.233977 20 H s 22 -0.174599 3 C py + 131 0.169743 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619199D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300810 13 O px 39 0.281431 5 C px + 115 -0.216156 13 O px 21 0.199232 3 C px + 30 -0.184599 4 C px 43 0.171966 5 C px + 3 -0.166607 1 C px 128 -0.160235 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385682D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221491 4 C py 22 -0.203632 3 C py + 4 0.188259 1 C py 13 -0.186029 2 C py + 124 0.162469 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223876D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226355 9 O px 30 -0.205583 4 C px + 57 -0.203741 7 C px 3 -0.189809 1 C px + 21 0.190339 3 C px 12 0.164006 2 C px + 79 0.160090 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195132D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217428 13 O pz 86 0.198849 10 O pz + 5 -0.179609 1 C pz 117 0.173664 13 O pz + 32 -0.168999 4 C pz 90 0.162139 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872451D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393680 8 O pz 86 -0.318962 10 O pz + 72 0.301848 8 O pz 90 -0.279357 10 O pz + 111 -0.169113 13 O px 95 0.156348 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715245D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310482 13 O px 75 -0.308603 9 O px + 67 0.300695 8 O py 115 0.264223 13 O px + 79 -0.238523 9 O px 71 0.216576 8 O py + 86 -0.187185 10 O pz 51 0.174963 6 C s + 90 -0.158650 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639709D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353596 8 O py 66 -0.268291 8 O px + 71 0.255174 8 O py 52 -0.243684 6 C px + 75 0.226611 9 O px 85 0.184458 10 O py + 89 0.185353 10 O py 70 -0.182727 8 O px + 48 -0.174894 6 C px 79 0.172178 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543357D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526685 9 O py 80 0.380447 9 O py + 114 0.186687 13 O s 117 0.183541 13 O pz + 113 0.178093 13 O pz 40 0.158150 5 C py + 42 -0.152818 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657235D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321890 6 C pz 54 0.290536 6 C pz + 32 -0.283596 4 C pz 36 -0.234597 4 C pz + 14 -0.213657 2 C pz 5 0.183704 1 C pz + 18 -0.176015 2 C pz 68 -0.171766 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537699D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295665 3 C pz 59 -0.294494 7 C pz + 27 0.252506 3 C pz 14 -0.241367 2 C pz + 5 0.228806 1 C pz 63 -0.216578 7 C pz + 18 -0.207828 2 C pz 9 0.192916 1 C pz + 113 0.151610 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429925D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425900 4 C pz 54 0.380383 6 C pz + 9 -0.310567 1 C pz 63 -0.277469 7 C pz + 72 -0.266861 8 O pz 95 0.266093 11 C pz + 99 0.267063 11 C pz 32 0.264087 4 C pz + 50 0.217020 6 C pz 68 -0.215097 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278742D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501750 1 C pz 18 0.487727 2 C pz + 27 -0.478189 3 C pz 63 -0.458047 7 C pz + 59 -0.303876 7 C pz 5 0.271521 1 C pz + 14 0.263579 2 C pz 23 -0.254344 3 C pz + 105 0.151323 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698195D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577189 12 C px 129 0.536558 19 H s + 133 -0.492456 21 H s 102 0.485752 12 C px + 79 -0.450943 9 O px 75 -0.337148 9 O px + 43 0.313276 5 C px 61 -0.287459 7 C px + 15 0.266036 2 C s 51 -0.248495 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117998D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385162 14 H s 87 -0.855784 10 O s + 42 -0.664332 5 C s 129 0.543052 19 H s + 96 0.494232 11 C s 52 0.471060 6 C px + 88 0.454087 10 O px 60 -0.435575 7 C s + 133 0.365090 21 H s 33 -0.335222 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199835D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601266 11 C pz 36 -0.529575 4 C pz + 95 0.430877 11 C pz 27 0.394523 3 C pz + 18 0.371900 2 C pz 72 -0.367243 8 O pz + 54 -0.334057 6 C pz 68 -0.250847 8 O pz + 32 -0.224949 4 C pz 90 -0.218408 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333231D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197893 18 H s 33 -1.002116 4 C s + 125 0.964494 17 H s 123 0.911244 16 H s + 24 -0.833532 3 C s 15 -0.605461 2 C s + 42 0.600999 5 C s 121 0.548465 15 H s + 34 -0.498108 4 C px 6 -0.464255 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.565944D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360666 5 C s 133 -1.370139 21 H s + 131 -0.990409 20 H s 129 -0.907465 19 H s + 119 0.579580 14 H s 105 -0.516459 12 C s + 123 -0.465785 16 H s 44 0.369099 5 C py + 16 0.341628 2 C px 114 0.325585 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853122D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.392257 17 H s 123 1.371263 16 H s + 24 1.304798 3 C s 15 -0.882926 2 C s + 121 -0.859484 15 H s 131 -0.861033 20 H s + 26 -0.660930 3 C py 16 -0.622945 2 C px + 17 -0.551444 2 C py 7 -0.528499 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953785D-01 + MO Center= 5.4D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411521 20 H s 45 -1.029493 5 C pz + 127 0.851782 18 H s 129 -0.850036 19 H s + 33 -0.802747 4 C s 121 -0.789113 15 H s + 6 0.710527 1 C s 133 -0.675439 21 H s + 123 0.584753 16 H s 24 0.530912 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139497D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935141 18 H s 123 -1.619312 16 H s + 6 1.433808 1 C s 34 -1.367765 4 C px + 16 1.240845 2 C px 33 -0.871321 4 C s + 60 0.735788 7 C s 35 0.601172 4 C py + 51 -0.590537 6 C s 131 -0.573316 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202645D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341593 17 H s 26 1.157422 3 C py + 121 -1.139571 15 H s 43 -1.005444 5 C px + 129 -0.970812 19 H s 133 0.973880 21 H s + 7 -0.857924 1 C px 15 0.801187 2 C s + 62 0.800668 7 C py 16 -0.779563 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305953D-01 + MO Center= 8.1D-02, 5.2D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401798 15 H s 129 -1.307574 19 H s + 125 -1.142463 17 H s 43 -1.118208 5 C px + 133 1.086097 21 H s 26 -1.070288 3 C py + 7 1.028282 1 C px 60 0.747627 7 C s + 51 -0.711405 6 C s 52 -0.707169 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512792D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703055 12 C s 44 1.062321 5 C py + 15 -0.902593 2 C s 114 -0.866160 13 O s + 121 0.806057 15 H s 131 -0.583665 20 H s + 8 0.526195 1 C py 35 0.520063 4 C py + 9 -0.506486 1 C pz 60 0.485275 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718794D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652233 1 C py 62 0.652089 7 C py + 121 0.653380 15 H s 54 -0.633272 6 C pz + 114 -0.606648 13 O s 24 0.595704 3 C s + 15 -0.573159 2 C s 35 0.530104 4 C py + 96 -0.511633 11 C s 18 -0.461919 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061294D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.192778 12 C s 42 2.004677 5 C s + 44 -1.635617 5 C py 107 -1.492923 12 C py + 45 1.003886 5 C pz 108 0.709627 12 C pz + 33 0.705056 4 C s 96 -0.658097 11 C s + 17 0.540394 2 C py 16 -0.453668 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211813D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846096 7 C s 33 -1.767167 4 C s + 24 1.665548 3 C s 26 1.265091 3 C py + 34 1.141840 4 C px 96 1.095533 11 C s + 51 -1.021970 6 C s 69 -1.000861 8 O s + 15 -0.985954 2 C s 17 -0.942403 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294281D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.128899 11 C s 6 1.586129 1 C s + 60 -1.356209 7 C s 52 1.096768 6 C px + 25 0.890654 3 C px 33 -0.859149 4 C s + 87 -0.764326 10 O s 89 0.761042 10 O py + 62 0.742914 7 C py 15 0.713672 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577187D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881607 11 C s 33 1.702346 4 C s + 6 -1.473716 1 C s 69 -1.337236 8 O s + 25 -1.292030 3 C px 97 -1.049291 11 C px + 34 -1.029116 4 C px 17 0.902349 2 C py + 53 -0.856731 6 C py 78 -0.807553 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847672D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.715224 9 O s 60 1.679105 7 C s + 108 1.683033 12 C pz 96 -1.199546 11 C s + 33 -1.116145 4 C s 105 1.098236 12 C s + 42 1.052949 5 C s 107 -1.041439 12 C py + 8 -0.912560 1 C py 16 0.831921 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985298D-01 + MO Center= 1.1D+00, -1.6D+00, -2.7D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.463748 3 C s 15 2.402858 2 C s + 35 -2.039804 4 C py 7 1.548778 1 C px + 17 -1.472509 2 C py 52 -1.176920 6 C px + 6 1.169559 1 C s 97 -1.101758 11 C px + 33 -1.066240 4 C s 26 -0.931159 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989024D-01 + MO Center= 4.1D-02, -2.1D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.058287 6 C py 8 1.932526 1 C py + 60 -1.548571 7 C s 108 1.429667 12 C pz + 6 1.276396 1 C s 15 1.256067 2 C s + 97 -1.213859 11 C px 51 -1.167524 6 C s + 78 -1.126776 9 O s 16 -1.024941 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.390184D-01 + MO Center= 2.9D-01, 2.4D-01, -4.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.590321 7 C s 51 2.249038 6 C s + 17 -1.560057 2 C py 108 1.446817 12 C pz + 98 1.379753 11 C py 6 -1.314478 1 C s + 116 1.140307 13 O py 8 -1.120182 1 C py + 53 -1.065450 6 C py 107 1.054054 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01811338 y = -0.01566505 z = 0.08555106 + + moments of inertia (a.u.) + ------------------ + 2437.223827887572 64.352823390792 46.150711302696 + 64.352823390792 1558.467444039488 -53.595292335433 + 46.150711302696 -53.595292335433 3622.045146831337 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.767042 0.000000 2.080230 + 1 0 1 0 0.246956 0.000000 1.165287 + 1 0 0 1 -0.882188 0.000000 6.251612 + + 2 2 0 0 -53.290667 0.000000 737.728491 + 2 1 1 0 -7.402882 0.000000 -46.431568 + 2 1 0 1 -0.270189 0.000000 -27.521397 + 2 0 2 0 -44.836332 0.000000 1260.202587 + 2 0 1 1 -3.623910 0.000000 14.818447 + 2 0 0 2 -62.303664 0.000000 98.609200 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 1.8D-07 energy= -644.675696 mode=downhill + new step= 3.30 predicted energy= -644.675697 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32963965 -2.30358077 0.18444797 + 2 C 6.0000 1.96610227 -0.86189411 -0.34624734 + 3 C 6.0000 0.88999184 -2.95078046 0.14800715 + 4 C 6.0000 2.04180830 -2.22533637 -0.12194852 + 5 C 6.0000 0.43675723 3.44850339 -0.30123532 + 6 C 6.0000 -0.42863362 -0.92985133 -0.04297489 + 7 C 6.0000 0.74249216 -0.22023239 -0.30246156 + 8 O 8.0000 -2.78770369 -1.02106473 0.22354302 + 9 O 8.0000 0.50106825 1.87034476 1.52248146 + 10 O 8.0000 -1.88901721 0.96605533 -0.21149284 + 11 C 6.0000 -1.78953102 -0.36168798 0.00791457 + 12 C 6.0000 0.54597828 2.11234705 0.34296871 + 13 O 8.0000 0.74796363 1.13743227 -0.59801212 + 14 H 1.0000 -2.79008535 1.27638616 -0.14965411 + 15 H 1.0000 -1.22990954 -2.84605038 0.38748848 + 16 H 1.0000 2.84053194 -0.28212822 -0.55938615 + 17 H 1.0000 0.94219185 -4.00604813 0.32675316 + 18 H 1.0000 2.99445271 -2.71648688 -0.15641144 + 19 H 1.0000 -0.39311670 3.44177690 -0.99433233 + 20 H 1.0000 0.28756785 4.20516804 0.45156079 + 21 H 1.0000 1.33633856 3.66135672 -0.86392446 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4800863296 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9245233418 1.1357961328 6.3212746868 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 541.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 543.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756537802 1.75D-02 2.46D-03 459.0 + 2 -644.6756947866 4.04D-04 6.68D-05 461.0 + 3 -644.6756947994 7.69D-06 1.74D-06 463.1 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694799378 + One-electron energy = -2441.750090150535 + Two-electron energy = 1010.594309021535 + Nuclear repulsion energy = 786.480086329622 + + Time for solution = 13.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6202 + 3 -20.5704 + 4 -20.5689 + 5 -11.4235 + 6 -11.4149 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4875 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7186 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6259 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5619 + 39 -0.5387 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4639 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0744 + 49 0.1279 + 50 0.1699 + 51 0.2119 + 52 0.2202 + 53 0.2333 + 54 0.2565 + 55 0.2853 + 56 0.2953 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498288D+00 + MO Center= -1.4D+00, 4.9D-01, -2.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328172 10 O s 83 0.290350 10 O s + 114 0.221586 13 O s 92 0.209746 11 C s + 65 0.204592 8 O s 69 0.199161 8 O s + 110 0.172268 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487490D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.341198 13 O s 110 0.283364 13 O s + 78 0.216582 9 O s 74 0.209981 9 O s + 101 0.202301 12 C s 87 -0.191067 10 O s + 83 -0.167531 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391556D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371111 9 O s 114 -0.372640 13 O s + 74 0.352610 9 O s 110 -0.272302 13 O s + 104 0.212378 12 C pz 73 -0.161411 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382654D+00 + MO Center= -2.3D+00, -1.6D-01, 3.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394933 8 O s 87 -0.381110 10 O s + 65 0.344015 8 O s 83 -0.301254 10 O s + 94 -0.181066 11 C py 64 -0.159674 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191618D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202033 6 C s 2 0.183059 1 C s + 56 0.176119 7 C s 11 0.170811 2 C s + 29 0.170522 4 C s 20 0.169320 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073283D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236934 4 C s 47 -0.237732 6 C s + 33 0.159511 4 C s 20 0.156359 3 C s + 51 -0.156373 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064575D+00 + MO Center= 5.9D-01, 9.3D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200333 1 C s 11 -0.187286 2 C s + 38 0.182061 5 C s 42 0.174953 5 C s + 56 -0.163555 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269350 5 C s 42 0.267898 5 C s + 20 -0.171884 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257575D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218834 11 C s 29 0.188702 4 C s + 85 -0.161566 10 O py 33 0.159129 4 C s + 84 0.153871 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774865D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243858 13 O py 20 -0.171168 3 C s + 116 0.153494 13 O py 49 -0.150084 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371560D-01 + MO Center= -5.8D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215287 7 C px 85 -0.205857 10 O py + 48 -0.160497 6 C px 92 0.156153 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044644D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187921 13 O py 58 0.181174 7 C py + 85 0.181128 10 O py 94 -0.165005 11 C py + 101 -0.153707 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344814D-01 + MO Center= -3.1D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206050 11 C py 85 0.197617 10 O py + 13 0.170423 2 C py 22 -0.166742 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186085D-01 + MO Center= -7.9D-01, -3.2D-01, -1.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270737 8 O s 84 0.238725 10 O px + 111 -0.184736 13 O px 66 -0.167789 8 O px + 67 -0.158030 8 O py 88 0.153183 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993895D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242562 9 O py 103 0.225073 12 C py + 78 -0.211726 9 O s 77 -0.205316 9 O pz + 41 0.182587 5 C pz 101 0.178170 12 C s + 105 0.173276 12 C s 42 -0.165020 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936211D-01 + MO Center= 2.7D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289504 13 O pz 103 -0.189144 12 C py + 117 0.187311 13 O pz 78 -0.179997 9 O s + 77 -0.179022 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750981D-01 + MO Center= -2.9D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203412 10 O px 57 0.179557 7 C px + 111 0.157631 13 O px 67 -0.154283 8 O py + 69 0.153818 8 O s 22 0.152356 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680754D-01 + MO Center= 2.9D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209089 8 O px 31 0.171897 4 C py + 111 -0.172137 13 O px 30 -0.162481 4 C px + 22 0.157338 3 C py 51 -0.155342 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.480303D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399304 10 O pz 90 0.278467 10 O pz + 95 0.274011 11 C pz 68 0.227987 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360789D-01 + MO Center= 2.6D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208715 1 C px 12 0.208151 2 C px + 39 0.169623 5 C px 57 -0.152297 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258647D-01 + MO Center= 6.4D-01, -6.2D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244958 1 C py 13 0.200885 2 C py + 12 0.188408 2 C px 49 -0.187069 6 C py + 122 0.180528 16 H s 120 -0.155608 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914021D-01 + MO Center= -9.0D-01, -5.1D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287662 10 O px 66 0.263333 8 O px + 88 0.185455 10 O px 93 -0.184231 11 C px + 70 0.168919 8 O px 85 0.168907 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853345D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297748 9 O pz 41 0.271555 5 C pz + 113 0.254497 13 O pz 104 -0.216542 12 C pz + 117 0.191062 13 O pz 81 0.179910 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766481D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266327 5 C py 41 0.235893 5 C pz + 130 0.234345 20 H s 22 -0.174230 3 C py + 131 0.170045 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619019D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300811 13 O px 39 0.281011 5 C px + 115 -0.216182 13 O px 21 0.199117 3 C px + 30 -0.184727 4 C px 43 0.171769 5 C px + 3 -0.166301 1 C px 128 -0.160322 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386645D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221438 4 C py 22 -0.203900 3 C py + 4 0.188445 1 C py 13 -0.185925 2 C py + 124 0.162743 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223855D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226845 9 O px 30 -0.205413 4 C px + 57 -0.203690 7 C px 3 -0.189691 1 C px + 21 0.189787 3 C px 12 0.163688 2 C px + 79 0.160412 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.194527D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217444 13 O pz 86 0.198616 10 O pz + 5 -0.179775 1 C pz 117 0.173710 13 O pz + 32 -0.169191 4 C pz 90 0.161924 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872027D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393261 8 O pz 86 -0.318863 10 O pz + 72 0.301517 8 O pz 90 -0.279230 10 O pz + 111 -0.170208 13 O px 95 0.156045 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715180D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311104 13 O px 75 -0.309438 9 O px + 67 0.299117 8 O py 115 0.264818 13 O px + 79 -0.239119 9 O px 71 0.215443 8 O py + 86 -0.188404 10 O pz 51 0.174213 6 C s + 90 -0.159746 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639356D-01 + MO Center= -1.2D+00, -1.7D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354301 8 O py 66 -0.268866 8 O px + 71 0.255679 8 O py 52 -0.243598 6 C px + 75 0.224226 9 O px 85 0.185208 10 O py + 89 0.186033 10 O py 70 -0.183093 8 O px + 48 -0.174716 6 C px 79 0.170369 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543397D-01 + MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525941 9 O py 80 0.379894 9 O py + 114 0.186363 13 O s 117 0.183027 13 O pz + 113 0.177580 13 O pz 40 0.157934 5 C py + 42 -0.152634 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657366D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321630 6 C pz 54 0.290191 6 C pz + 32 -0.283285 4 C pz 36 -0.234308 4 C pz + 14 -0.214343 2 C pz 5 0.184545 1 C pz + 18 -0.176609 2 C pz 68 -0.171621 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537343D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295811 3 C pz 59 -0.294697 7 C pz + 27 0.252616 3 C pz 14 -0.240597 2 C pz + 5 0.228007 1 C pz 63 -0.216687 7 C pz + 18 -0.207278 2 C pz 9 0.192327 1 C pz + 113 0.151986 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.436667D-02 + MO Center= -8.8D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425896 4 C pz 54 0.380425 6 C pz + 9 -0.310624 1 C pz 63 -0.277641 7 C pz + 72 -0.266577 8 O pz 95 0.265702 11 C pz + 99 0.266690 11 C pz 32 0.264011 4 C pz + 50 0.217204 6 C pz 68 -0.214851 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278637D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501527 1 C pz 18 0.487543 2 C pz + 27 -0.477705 3 C pz 63 -0.457599 7 C pz + 59 -0.303661 7 C pz 5 0.271391 1 C pz + 14 0.263505 2 C pz 23 -0.254091 3 C pz + 105 0.151492 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698610D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577067 12 C px 129 0.537295 19 H s + 133 -0.491978 21 H s 102 0.485471 12 C px + 79 -0.450904 9 O px 75 -0.337064 9 O px + 43 0.313611 5 C px 61 -0.286465 7 C px + 15 0.266074 2 C s 51 -0.248114 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118590D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384376 14 H s 87 -0.854903 10 O s + 42 -0.662698 5 C s 129 0.541485 19 H s + 96 0.494184 11 C s 52 0.470930 6 C px + 88 0.453906 10 O px 60 -0.436000 7 C s + 133 0.365201 21 H s 33 -0.336554 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201531D-01 + MO Center= -4.7D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600835 11 C pz 36 -0.529119 4 C pz + 95 0.430844 11 C pz 27 0.394292 3 C pz + 18 0.371524 2 C pz 72 -0.367333 8 O pz + 54 -0.332861 6 C pz 68 -0.250784 8 O pz + 32 -0.224664 4 C pz 90 -0.217963 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333170D-01 + MO Center= 1.5D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197667 18 H s 33 -1.001749 4 C s + 125 0.963512 17 H s 123 0.910954 16 H s + 24 -0.832923 3 C s 15 -0.605181 2 C s + 42 0.600379 5 C s 121 0.548007 15 H s + 34 -0.497571 4 C px 6 -0.464277 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.564588D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361026 5 C s 133 -1.369116 21 H s + 131 -0.987151 20 H s 129 -0.912620 19 H s + 119 0.578825 14 H s 105 -0.516821 12 C s + 123 -0.466875 16 H s 44 0.367191 5 C py + 16 0.342187 2 C px 114 0.325135 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852853D-01 + MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391364 17 H s 123 1.368917 16 H s + 24 1.303736 3 C s 15 -0.879874 2 C s + 131 -0.865350 20 H s 121 -0.858732 15 H s + 26 -0.660316 3 C py 16 -0.622080 2 C px + 17 -0.550828 2 C py 7 -0.527769 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953331D-01 + MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.410919 20 H s 45 -1.027448 5 C pz + 127 0.852668 18 H s 129 -0.845985 19 H s + 33 -0.804669 4 C s 121 -0.791454 15 H s + 6 0.710931 1 C s 133 -0.673797 21 H s + 123 0.588529 16 H s 24 0.534071 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139774D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935367 18 H s 123 -1.619222 16 H s + 6 1.434264 1 C s 34 -1.368484 4 C px + 16 1.240480 2 C px 33 -0.870161 4 C s + 60 0.734977 7 C s 35 0.601172 4 C py + 51 -0.590156 6 C s 131 -0.573893 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202562D-01 + MO Center= 3.3D-01, 2.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.338689 17 H s 26 1.154335 3 C py + 121 -1.134973 15 H s 43 -1.008923 5 C px + 129 -0.975556 19 H s 133 0.979735 21 H s + 7 -0.853996 1 C px 15 0.802207 2 C s + 62 0.798524 7 C py 16 -0.775346 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305736D-01 + MO Center= 8.5D-02, 5.2D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.403386 15 H s 129 -1.303380 19 H s + 125 -1.145771 17 H s 43 -1.115390 5 C px + 133 1.084994 21 H s 26 -1.073615 3 C py + 7 1.029544 1 C px 60 0.748539 7 C s + 51 -0.713124 6 C s 52 -0.707201 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.511131D-01 + MO Center= 3.4D-01, 3.8D-01, -1.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.699061 12 C s 44 1.060101 5 C py + 15 -0.907330 2 C s 114 -0.865234 13 O s + 121 0.813681 15 H s 131 -0.587672 20 H s + 8 0.529708 1 C py 35 0.521309 4 C py + 9 -0.508073 1 C pz 60 0.488332 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.721808D-01 + MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650953 1 C py 62 0.653403 7 C py + 121 0.648101 15 H s 54 -0.635422 6 C pz + 114 -0.608458 13 O s 24 0.595272 3 C s + 15 -0.570265 2 C s 35 0.528446 4 C py + 96 -0.508461 11 C s 18 -0.461961 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.060453D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.199072 12 C s 42 2.003297 5 C s + 44 -1.636240 5 C py 107 -1.491389 12 C py + 45 1.005276 5 C pz 108 0.706985 12 C pz + 33 0.701609 4 C s 96 -0.662107 11 C s + 17 0.536089 2 C py 16 -0.451545 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212268D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.858601 7 C s 33 -1.764418 4 C s + 24 1.664847 3 C s 26 1.269071 3 C py + 34 1.139760 4 C px 96 1.079593 11 C s + 51 -1.022097 6 C s 69 -1.000452 8 O s + 15 -0.989064 2 C s 17 -0.942377 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.295652D-01 + MO Center= -7.7D-01, -3.6D-01, 5.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.136332 11 C s 6 1.590306 1 C s + 60 -1.339467 7 C s 52 1.096403 6 C px + 25 0.896507 3 C px 33 -0.876568 4 C s + 87 -0.764034 10 O s 89 0.760561 10 O py + 62 0.739086 7 C py 15 0.703948 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.578137D-01 + MO Center= -4.1D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.879981 11 C s 33 1.700150 4 C s + 6 -1.476797 1 C s 69 -1.335835 8 O s + 25 -1.290590 3 C px 97 -1.046999 11 C px + 34 -1.027933 4 C px 17 0.900187 2 C py + 53 -0.859158 6 C py 78 -0.814305 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847996D-01 + MO Center= 1.9D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.706320 9 O s 60 1.688754 7 C s + 108 1.674100 12 C pz 96 -1.207562 11 C s + 33 -1.114020 4 C s 105 1.091659 12 C s + 42 1.049535 5 C s 107 -1.038801 12 C py + 8 -0.923662 1 C py 16 0.843233 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985526D-01 + MO Center= 1.1D+00, -1.5D+00, -1.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.533915 3 C s 15 2.310062 2 C s + 35 -2.009245 4 C py 7 1.576019 1 C px + 17 -1.486544 2 C py 52 -1.128219 6 C px + 6 1.076116 1 C s 33 -1.055819 4 C s + 97 -1.008436 11 C px 26 -0.950706 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.988773D-01 + MO Center= 3.7D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.050938 6 C py 8 1.915450 1 C py + 60 -1.483608 7 C s 15 1.419608 2 C s + 108 1.395086 12 C pz 6 1.345249 1 C s + 97 -1.280035 11 C px 51 -1.158402 6 C s + 78 -1.104955 9 O s 16 -1.047211 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.390020D-01 + MO Center= 2.9D-01, 2.4D-01, -5.1D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.597125 7 C s 51 2.244896 6 C s + 17 -1.559364 2 C py 108 1.442834 12 C pz + 98 1.381378 11 C py 6 -1.322997 1 C s + 116 1.142248 13 O py 8 -1.124963 1 C py + 53 -1.076957 6 C py 107 1.054449 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01996857 y = -0.01601204 z = 0.08639373 + + moments of inertia (a.u.) + ------------------ + 2437.979045600461 64.008040080539 47.086929353400 + 64.008040080539 1558.952762278096 -53.670130998783 + 47.086929353400 -53.670130998783 3622.549024152886 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.771713 0.000000 1.924523 + 1 0 1 0 0.247423 0.000000 1.135796 + 1 0 0 1 -0.886121 0.000000 6.321275 + + 2 2 0 0 -53.272018 0.000000 737.833427 + 2 1 1 0 -7.378731 0.000000 -46.161214 + 2 1 0 1 -0.232498 0.000000 -28.024501 + 2 0 2 0 -44.840903 0.000000 1260.420441 + 2 0 1 1 -3.623900 0.000000 14.845110 + 2 0 0 2 -62.302720 0.000000 98.820282 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622929 -4.353136 0.348556 -0.000087 -0.000103 0.000001 + 2 C 3.715395 -1.628744 -0.654313 -0.000119 -0.000178 0.000037 + 3 C 1.681841 -5.576167 0.279693 -0.000025 0.000202 -0.000080 + 4 C 3.858458 -4.205276 -0.230449 -0.000060 0.000178 0.000023 + 5 C 0.825351 6.516726 -0.569252 0.000086 0.000034 0.000195 + 6 C -0.810000 -1.757164 -0.081211 -0.000133 -0.000101 0.000213 + 7 C 1.403107 -0.416179 -0.571569 0.000198 -0.000132 -0.000251 + 8 O -5.267996 -1.929533 0.422435 0.000431 0.000503 -0.000214 + 9 O 0.946882 3.534439 2.877073 0.000087 0.000074 -0.000173 + 10 O -3.569725 1.825580 -0.399664 0.000154 -0.000515 0.000140 + 11 C -3.381723 -0.683491 0.014956 -0.000219 -0.000214 0.000008 + 12 C 1.031749 3.991757 0.648117 -0.000053 0.000045 0.000217 + 13 O 1.413446 2.149435 -1.130079 -0.000056 0.000052 0.000085 + 14 H -5.272497 2.412020 -0.282805 -0.000317 0.000111 -0.000030 + 15 H -2.324192 -5.378255 0.732247 0.000065 0.000006 0.000027 + 16 H 5.367827 -0.533145 -1.057087 0.000051 0.000014 -0.000051 + 17 H 1.780484 -7.570333 0.617474 -0.000008 0.000009 0.000057 + 18 H 5.658695 -5.133416 -0.295575 0.000013 -0.000006 -0.000035 + 19 H -0.742883 6.504015 -1.879016 -0.000071 -0.000004 -0.000066 + 20 H 0.543424 7.946615 0.853326 -0.000051 -0.000017 -0.000129 + 21 H 2.525314 6.918961 -1.632581 0.000115 0.000043 0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.28 | + ---------------------------------------- + | WALL | 0.07 | 13.28 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -644.67569480 -2.9D-07 0.00066 0.00011 0.00674 0.01995 572.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38119 -0.00012 + 2 Stretch 1 6 1.39594 -0.00008 + 3 Stretch 1 15 1.07051 -0.00005 + 4 Stretch 2 4 1.38384 -0.00021 + 5 Stretch 2 7 1.38234 -0.00011 + 6 Stretch 2 16 1.07060 0.00006 + 7 Stretch 3 4 1.38774 -0.00002 + 8 Stretch 3 17 1.07157 0.00000 + 9 Stretch 4 18 1.07236 0.00002 + 10 Stretch 5 12 1.48736 0.00003 + 11 Stretch 5 19 1.08126 0.00010 + 12 Stretch 5 20 1.07773 -0.00010 + 13 Stretch 5 21 1.08221 0.00009 + 14 Stretch 6 7 1.39371 0.00022 + 15 Stretch 6 11 1.47562 -0.00009 + 16 Stretch 7 13 1.38947 0.00019 + 17 Stretch 8 11 1.21557 -0.00066 + 18 Stretch 9 12 1.20492 -0.00019 + 19 Stretch 10 11 1.34942 -0.00040 + 20 Stretch 10 14 0.95501 0.00033 + 21 Stretch 12 13 1.36993 0.00015 + 22 Bend 1 3 4 119.54376 0.00008 + 23 Bend 1 3 17 120.00430 -0.00005 + 24 Bend 1 6 7 118.15115 -0.00005 + 25 Bend 1 6 11 116.02045 -0.00004 + 26 Bend 2 4 3 120.07739 0.00006 + 27 Bend 2 4 18 119.64668 -0.00003 + 28 Bend 2 7 6 120.88779 -0.00006 + 29 Bend 2 7 13 116.31688 -0.00008 + 30 Bend 3 1 6 121.29509 -0.00005 + 31 Bend 3 1 15 120.67446 0.00001 + 32 Bend 3 4 18 120.27585 -0.00002 + 33 Bend 4 2 7 120.04191 0.00003 + 34 Bend 4 2 16 121.40851 -0.00002 + 35 Bend 4 3 17 120.45192 -0.00003 + 36 Bend 5 12 9 126.99005 -0.00001 + 37 Bend 5 12 13 110.64842 -0.00002 + 38 Bend 6 1 15 118.03037 0.00004 + 39 Bend 6 7 13 122.71184 0.00015 + 40 Bend 6 11 8 123.68134 0.00007 + 41 Bend 6 11 10 116.18273 0.00009 + 42 Bend 7 2 16 118.54918 -0.00001 + 43 Bend 7 6 11 125.82732 0.00009 + 44 Bend 7 13 12 123.27633 0.00016 + 45 Bend 8 11 10 120.13430 -0.00016 + 46 Bend 9 12 13 122.34140 0.00003 + 47 Bend 11 10 14 112.25694 0.00001 + 48 Bend 12 5 19 109.17200 -0.00001 + 49 Bend 12 5 20 109.77626 0.00006 + 50 Bend 12 5 21 109.92850 -0.00002 + 51 Bend 19 5 20 110.23483 -0.00003 + 52 Bend 19 5 21 107.81362 0.00002 + 53 Bend 20 5 21 109.88673 -0.00002 + 54 Torsion 1 3 4 2 0.30970 0.00001 + 55 Torsion 1 3 4 18 -179.79032 0.00001 + 56 Torsion 1 6 7 2 0.62505 0.00002 + 57 Torsion 1 6 7 13 177.17895 0.00003 + 58 Torsion 1 6 11 8 -0.46408 -0.00003 + 59 Torsion 1 6 11 10 -179.99928 0.00000 + 60 Torsion 2 4 3 17 -179.73691 0.00002 + 61 Torsion 2 7 6 11 -178.98078 0.00005 + 62 Torsion 2 7 13 12 -108.62716 0.00003 + 63 Torsion 3 1 6 7 -0.34697 -0.00000 + 64 Torsion 3 1 6 11 179.29740 -0.00003 + 65 Torsion 3 4 2 7 -0.03505 0.00000 + 66 Torsion 3 4 2 16 -179.80274 -0.00000 + 67 Torsion 4 2 7 6 -0.44194 -0.00002 + 68 Torsion 4 2 7 13 -177.20735 -0.00003 + 69 Torsion 4 3 1 6 -0.11440 -0.00001 + 70 Torsion 4 3 1 15 179.77891 -0.00000 + 71 Torsion 5 12 13 7 -172.78397 -0.00006 + 72 Torsion 6 1 3 17 179.93200 -0.00001 + 73 Torsion 6 7 2 16 179.33234 -0.00001 + 74 Torsion 6 7 13 12 74.67198 0.00002 + 75 Torsion 6 11 10 14 -178.93826 -0.00004 + 76 Torsion 7 2 4 18 -179.93566 0.00000 + 77 Torsion 7 6 1 15 179.75699 -0.00001 + 78 Torsion 7 6 11 8 179.14918 -0.00006 + 79 Torsion 7 6 11 10 -0.38602 -0.00003 + 80 Torsion 7 13 12 9 8.74242 -0.00003 + 81 Torsion 8 11 10 14 1.50895 -0.00001 + 82 Torsion 9 12 5 19 -122.02252 -0.00003 + 83 Torsion 9 12 5 20 -1.08244 -0.00004 + 84 Torsion 9 12 5 21 119.90602 -0.00004 + 85 Torsion 11 6 1 15 -0.59864 -0.00004 + 86 Torsion 11 6 7 13 -2.42688 0.00006 + 87 Torsion 13 7 2 16 2.56693 -0.00003 + 88 Torsion 13 12 5 19 59.59206 -0.00001 + 89 Torsion 13 12 5 20 -179.46786 -0.00002 + 90 Torsion 13 12 5 21 -58.47940 -0.00002 + 91 Torsion 15 1 3 17 -0.17470 -0.00001 + 92 Torsion 16 2 4 18 0.29665 -0.00000 + 93 Torsion 17 3 4 18 0.16307 0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 572.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 572.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756779613 1.14D-02 1.46D-03 486.0 + 2 -644.6756964514 3.63D-04 6.89D-05 488.4 + 3 -644.6756964578 7.43D-06 2.37D-06 490.1 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696457825 + One-electron energy = -2441.824418641731 + Two-electron energy = 1010.631015371388 + Nuclear repulsion energy = 786.517706812518 + + Time for solution = 13.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4236 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5619 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498237D+00 + MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326956 10 O s 83 0.289277 10 O s + 114 0.224518 13 O s 92 0.208534 11 C s + 65 0.203181 8 O s 69 0.197847 8 O s + 110 0.174672 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487491D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339734 13 O s 110 0.282180 13 O s + 78 0.215281 9 O s 74 0.208743 9 O s + 101 0.201257 12 C s 87 -0.193939 10 O s + 83 -0.170059 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391509D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371411 9 O s 114 -0.372271 13 O s + 74 0.352847 9 O s 110 -0.271966 13 O s + 104 0.212417 12 C pz 73 -0.161522 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382673D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395253 8 O s 87 -0.380665 10 O s + 65 0.344257 8 O s 83 -0.300914 10 O s + 94 -0.180926 11 C py 64 -0.159783 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191587D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202106 6 C s 2 0.183064 1 C s + 56 0.176169 7 C s 11 0.170755 2 C s + 29 0.170454 4 C s 20 0.169283 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073284D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236849 4 C s 47 -0.237456 6 C s + 33 0.159499 4 C s 20 0.156769 3 C s + 51 -0.156240 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064546D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200379 1 C s 11 -0.187511 2 C s + 38 0.181989 5 C s 42 0.174863 5 C s + 56 -0.163237 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022157D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269286 5 C s 42 0.267815 5 C s + 20 -0.171900 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257754D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218974 11 C s 29 0.188654 4 C s + 85 -0.161984 10 O py 33 0.159121 4 C s + 84 0.153873 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775153D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243996 13 O py 20 -0.171145 3 C s + 116 0.153507 13 O py 49 -0.150062 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371833D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215434 7 C px 85 -0.206177 10 O py + 48 -0.160297 6 C px 92 0.156107 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044742D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188024 13 O py 58 0.181222 7 C py + 85 0.180921 10 O py 94 -0.164907 11 C py + 101 -0.153756 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344959D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206217 11 C py 85 0.197702 10 O py + 13 0.170434 2 C py 22 -0.166828 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186916D-01 + MO Center= -7.9D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270765 8 O s 84 0.239261 10 O px + 111 -0.184711 13 O px 66 -0.167644 8 O px + 67 -0.158200 8 O py 88 0.153511 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993872D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242789 9 O py 103 0.225596 12 C py + 78 -0.211238 9 O s 77 -0.204846 9 O pz + 41 0.182897 5 C pz 101 0.178139 12 C s + 105 0.173547 12 C s 42 -0.165558 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936277D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289413 13 O pz 103 -0.188535 12 C py + 117 0.187318 13 O pz 78 -0.180639 9 O s + 77 -0.179672 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751289D-01 + MO Center= -2.8D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203498 10 O px 57 0.179774 7 C px + 111 0.157942 13 O px 67 -0.154269 8 O py + 69 0.153689 8 O s 22 0.152274 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680783D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209045 8 O px 31 0.171863 4 C py + 111 -0.171900 13 O px 30 -0.162485 4 C px + 22 0.157680 3 C py 51 -0.155289 6 C s + 94 -0.150002 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479859D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399651 10 O pz 90 0.278753 10 O pz + 95 0.273961 11 C pz 68 0.228010 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360894D-01 + MO Center= 2.6D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208379 1 C px 12 0.207878 2 C px + 39 0.169584 5 C px 57 -0.152202 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258236D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244994 1 C py 13 0.200809 2 C py + 12 0.188855 2 C px 49 -0.187129 6 C py + 122 0.180642 16 H s 120 -0.155714 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914084D-01 + MO Center= -8.9D-01, -4.8D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287434 10 O px 66 0.263140 8 O px + 88 0.185368 10 O px 93 -0.184039 11 C px + 70 0.168840 8 O px 85 0.168865 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853349D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297996 9 O pz 41 0.271930 5 C pz + 113 0.254345 13 O pz 104 -0.216728 12 C pz + 117 0.190943 13 O pz 81 0.180066 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766481D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235631 5 C pz + 130 0.234300 20 H s 22 -0.174384 3 C py + 131 0.170009 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619396D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300881 13 O px 39 0.281281 5 C px + 115 -0.216219 13 O px 21 0.199146 3 C px + 30 -0.184608 4 C px 43 0.171902 5 C px + 3 -0.166441 1 C px 128 -0.160388 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385988D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221534 4 C py 22 -0.203890 3 C py + 4 0.188372 1 C py 13 -0.186155 2 C py + 124 0.162630 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223772D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226566 9 O px 30 -0.205549 4 C px + 57 -0.203750 7 C px 3 -0.189836 1 C px + 21 0.190156 3 C px 12 0.163906 2 C px + 79 0.160228 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195046D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217439 13 O pz 86 0.198881 10 O pz + 5 -0.179705 1 C pz 117 0.173683 13 O pz + 32 -0.169072 4 C pz 90 0.162162 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872352D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393503 8 O pz 86 -0.318667 10 O pz + 72 0.301704 8 O pz 90 -0.279106 10 O pz + 111 -0.169608 13 O px 95 0.156246 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715252D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310373 13 O px 75 -0.308696 9 O px + 67 0.300453 8 O py 115 0.264156 13 O px + 79 -0.238566 9 O px 71 0.216404 8 O py + 86 -0.187726 10 O pz 51 0.174864 6 C s + 90 -0.159144 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639566D-01 + MO Center= -1.2D+00, -1.2D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353537 8 O py 66 -0.268468 8 O px + 71 0.255129 8 O py 52 -0.243588 6 C px + 75 0.226116 9 O px 85 0.184562 10 O py + 89 0.185448 10 O py 70 -0.182850 8 O px + 48 -0.174795 6 C px 79 0.171800 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543383D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526426 9 O py 80 0.380258 9 O py + 114 0.186591 13 O s 117 0.183266 13 O pz + 113 0.177823 13 O pz 40 0.158036 5 C py + 42 -0.152757 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657260D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321832 6 C pz 54 0.290434 6 C pz + 32 -0.283518 4 C pz 36 -0.234523 4 C pz + 14 -0.213829 2 C pz 5 0.183942 1 C pz + 18 -0.176155 2 C pz 68 -0.171749 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537414D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295702 3 C pz 59 -0.294541 7 C pz + 27 0.252537 3 C pz 14 -0.241208 2 C pz + 5 0.228589 1 C pz 63 -0.216620 7 C pz + 18 -0.207727 2 C pz 9 0.192769 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.431112D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425885 4 C pz 54 0.380268 6 C pz + 9 -0.310636 1 C pz 63 -0.277551 7 C pz + 72 -0.266785 8 O pz 95 0.266027 11 C pz + 99 0.267032 11 C pz 32 0.264052 4 C pz + 50 0.217036 6 C pz 68 -0.215043 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278687D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501710 1 C pz 18 0.487696 2 C pz + 27 -0.478052 3 C pz 63 -0.457923 7 C pz + 59 -0.303817 7 C pz 5 0.271499 1 C pz + 14 0.263567 2 C pz 23 -0.254272 3 C pz + 105 0.151264 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698348D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577061 12 C px 129 0.536990 19 H s + 133 -0.492213 21 H s 102 0.485618 12 C px + 79 -0.450861 9 O px 75 -0.337068 9 O px + 43 0.313489 5 C px 61 -0.287205 7 C px + 15 0.266053 2 C s 51 -0.248510 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118210D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384896 14 H s 87 -0.855658 10 O s + 42 -0.664533 5 C s 129 0.543134 19 H s + 96 0.494305 11 C s 52 0.471018 6 C px + 88 0.453936 10 O px 60 -0.435672 7 C s + 133 0.365360 21 H s 33 -0.335574 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200057D-01 + MO Center= -4.7D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601027 11 C pz 36 -0.529502 4 C pz + 95 0.430817 11 C pz 27 0.394463 3 C pz + 18 0.371765 2 C pz 72 -0.367176 8 O pz + 54 -0.333885 6 C pz 68 -0.250788 8 O pz + 32 -0.224912 4 C pz 90 -0.218189 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333304D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197966 18 H s 33 -1.002177 4 C s + 125 0.964417 17 H s 123 0.911131 16 H s + 24 -0.833504 3 C s 15 -0.605281 2 C s + 42 0.601123 5 C s 121 0.548279 15 H s + 34 -0.498040 4 C px 6 -0.464213 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.565600D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360760 5 C s 133 -1.369348 21 H s + 131 -0.989565 20 H s 129 -0.909341 19 H s + 119 0.579878 14 H s 105 -0.516313 12 C s + 123 -0.466048 16 H s 44 0.368519 5 C py + 16 0.341635 2 C px 114 0.325338 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853121D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391914 17 H s 123 1.370017 16 H s + 24 1.304099 3 C s 15 -0.881886 2 C s + 131 -0.863402 20 H s 121 -0.858611 15 H s + 26 -0.660871 3 C py 16 -0.622366 2 C px + 17 -0.550971 2 C py 7 -0.527883 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953681D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411546 20 H s 45 -1.028552 5 C pz + 127 0.851981 18 H s 129 -0.847344 19 H s + 33 -0.803201 4 C s 121 -0.789718 15 H s + 6 0.710555 1 C s 133 -0.675969 21 H s + 123 0.586858 16 H s 24 0.532902 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139626D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935206 18 H s 123 -1.619602 16 H s + 6 1.434090 1 C s 34 -1.367928 4 C px + 16 1.240666 2 C px 33 -0.870915 4 C s + 60 0.735535 7 C s 35 0.601192 4 C py + 51 -0.590594 6 C s 131 -0.573269 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202770D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341742 17 H s 26 1.157680 3 C py + 121 -1.139379 15 H s 43 -1.006227 5 C px + 129 -0.973010 19 H s 133 0.975197 21 H s + 7 -0.857850 1 C px 15 0.801574 2 C s + 62 0.801252 7 C py 16 -0.779512 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305999D-01 + MO Center= 8.1D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401513 15 H s 129 -1.307223 19 H s + 125 -1.142152 17 H s 43 -1.117964 5 C px + 133 1.086275 21 H s 26 -1.070207 3 C py + 7 1.028148 1 C px 60 0.747144 7 C s + 51 -0.711391 6 C s 52 -0.706495 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512409D-01 + MO Center= 3.4D-01, 3.9D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703430 12 C s 44 1.062419 5 C py + 15 -0.903464 2 C s 114 -0.866263 13 O s + 121 0.807659 15 H s 131 -0.584791 20 H s + 8 0.526979 1 C py 35 0.520437 4 C py + 9 -0.506792 1 C pz 60 0.486657 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.719388D-01 + MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.651970 1 C py 62 0.652320 7 C py + 121 0.653128 15 H s 54 -0.633765 6 C pz + 114 -0.607032 13 O s 24 0.595747 3 C s + 15 -0.572777 2 C s 35 0.529916 4 C py + 96 -0.510608 11 C s 18 -0.461844 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061086D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.193879 12 C s 42 2.003269 5 C s + 44 -1.634995 5 C py 107 -1.492215 12 C py + 45 1.004746 5 C pz 33 0.704755 4 C s + 108 0.708263 12 C pz 96 -0.660377 11 C s + 17 0.539442 2 C py 16 -0.452414 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212013D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.849258 7 C s 33 -1.766739 4 C s + 24 1.665346 3 C s 26 1.266055 3 C py + 34 1.141258 4 C px 96 1.092748 11 C s + 51 -1.022142 6 C s 69 -1.000977 8 O s + 15 -0.986854 2 C s 17 -0.942413 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294272D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129794 11 C s 6 1.586518 1 C s + 60 -1.353207 7 C s 52 1.096965 6 C px + 25 0.891190 3 C px 33 -0.861410 4 C s + 87 -0.764117 10 O s 89 0.760974 10 O py + 62 0.742864 7 C py 15 0.710975 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577464D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881410 11 C s 33 1.702617 4 C s + 6 -1.474732 1 C s 69 -1.336753 8 O s + 25 -1.292331 3 C px 97 -1.048739 11 C px + 34 -1.029174 4 C px 17 0.901919 2 C py + 53 -0.857151 6 C py 78 -0.808873 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847958D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.714508 9 O s 60 1.680197 7 C s + 108 1.682644 12 C pz 96 -1.198809 11 C s + 33 -1.114616 4 C s 105 1.097447 12 C s + 42 1.052762 5 C s 107 -1.040985 12 C py + 8 -0.915522 1 C py 16 0.834436 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985366D-01 + MO Center= 1.1D+00, -1.6D+00, -2.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.457511 3 C s 15 2.411636 2 C s + 35 -2.042936 4 C py 7 1.546830 1 C px + 17 -1.471710 2 C py 6 1.178045 1 C s + 52 -1.181896 6 C px 97 -1.108835 11 C px + 33 -1.068851 4 C s 26 -0.928789 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.988976D-01 + MO Center= 4.3D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.053945 6 C py 8 1.930476 1 C py + 60 -1.547920 7 C s 108 1.437566 12 C pz + 6 1.265647 1 C s 15 1.238847 2 C s + 97 -1.203905 11 C px 51 -1.165683 6 C s + 78 -1.132921 9 O s 24 1.043617 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390252D-01 + MO Center= 2.9D-01, 2.4D-01, -4.9D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592823 7 C s 51 2.248495 6 C s + 17 -1.560524 2 C py 108 1.443905 12 C pz + 98 1.380905 11 C py 6 -1.317190 1 C s + 116 1.140730 13 O py 8 -1.121757 1 C py + 53 -1.068670 6 C py 107 1.054638 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01869184 y = -0.01575637 z = 0.08599407 + + moments of inertia (a.u.) + ------------------ + 2437.522801630758 64.507069478524 46.641483193929 + 64.507069478524 1558.435878148682 -53.560692646984 + 46.641483193929 -53.560692646984 3622.151835366888 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.768531 0.000000 2.031635 + 1 0 1 0 0.247334 0.000000 1.157569 + 1 0 0 1 -0.884117 0.000000 6.288433 + + 2 2 0 0 -53.285352 0.000000 737.685129 + 2 1 1 0 -7.395450 0.000000 -46.484075 + 2 1 0 1 -0.252458 0.000000 -27.775791 + 2 0 2 0 -44.835403 0.000000 1260.327531 + 2 0 1 1 -3.621357 0.000000 14.800239 + 2 0 0 2 -62.305360 0.000000 98.658248 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.4D-06 hess= 1.8D-06 energy= -644.675696 mode=accept + new step= 1.00 predicted energy= -644.675696 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32989550 -2.30338085 0.18249171 + 2 C 6.0000 1.96697242 -0.86229017 -0.34436423 + 3 C 6.0000 0.88947592 -2.95132753 0.14721998 + 4 C 6.0000 2.04198308 -2.22601376 -0.12042504 + 5 C 6.0000 0.43415183 3.44771638 -0.30232363 + 6 C 6.0000 -0.42816188 -0.92946091 -0.04428018 + 7 C 6.0000 0.74338136 -0.22031405 -0.30236534 + 8 O 8.0000 -2.78734633 -1.01996999 0.22267135 + 9 O 8.0000 0.50533292 1.86998081 1.52160686 + 10 O 8.0000 -1.88711041 0.96818507 -0.20901234 + 11 C 6.0000 -1.78877699 -0.36041689 0.00763959 + 12 C 6.0000 0.54718509 2.11189720 0.34185232 + 13 O 8.0000 0.74882532 1.13698745 -0.59906791 + 14 H 1.0000 -2.78744163 1.27931682 -0.14489046 + 15 H 1.0000 -1.23078039 -2.84546824 0.38408327 + 16 H 1.0000 2.84182226 -0.28268235 -0.55584968 + 17 H 1.0000 0.94096082 -4.00679574 0.32493068 + 18 H 1.0000 2.99455372 -2.71736801 -0.15333649 + 19 H 1.0000 -0.39621544 3.43910069 -0.99459217 + 20 H 1.0000 0.28412673 4.20383159 0.45100256 + 21 H 1.0000 1.33256519 3.66270139 -0.86590662 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5177068125 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0316354505 1.1575690655 6.2884334826 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675696457825 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623412 -4.352759 0.344859 -0.000031 -0.000010 0.000006 + 2 C 3.717039 -1.629492 -0.650754 -0.000013 -0.000040 0.000009 + 3 C 1.680866 -5.577200 0.278205 0.000005 0.000036 -0.000029 + 4 C 3.858789 -4.206556 -0.227570 -0.000001 0.000034 0.000016 + 5 C 0.820428 6.515239 -0.571309 0.000043 0.000009 0.000030 + 6 C -0.809109 -1.756426 -0.083677 -0.000042 -0.000007 0.000105 + 7 C 1.404787 -0.416333 -0.571388 0.000042 -0.000022 -0.000120 + 8 O -5.267321 -1.927464 0.420788 0.000015 0.000013 -0.000069 + 9 O 0.954941 3.533751 2.875420 0.000088 -0.000002 -0.000034 + 10 O -3.566122 1.829604 -0.394976 -0.000004 -0.000041 0.000071 + 11 C -3.380298 -0.681089 0.014437 0.000018 -0.000005 -0.000033 + 12 C 1.034030 3.990907 0.646007 -0.000054 0.000015 0.000051 + 13 O 1.415075 2.148595 -1.132074 -0.000078 0.000004 0.000047 + 14 H -5.267501 2.417558 -0.273803 -0.000015 0.000001 -0.000017 + 15 H -2.325838 -5.377155 0.725812 0.000021 0.000004 0.000014 + 16 H 5.370265 -0.534192 -1.050404 0.000004 -0.000004 -0.000021 + 17 H 1.778158 -7.571746 0.614030 0.000001 0.000004 0.000028 + 18 H 5.658886 -5.135081 -0.289764 -0.000004 -0.000005 -0.000014 + 19 H -0.748739 6.498958 -1.879507 0.000013 -0.000006 -0.000042 + 20 H 0.536922 7.944090 0.852271 -0.000051 -0.000006 -0.000038 + 21 H 2.518183 6.921502 -1.636326 0.000043 0.000027 0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.78 | + ---------------------------------------- + | WALL | 0.07 | 12.79 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -644.67569646 -1.7D-06 0.00005 0.00002 0.00335 0.00900 600.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.00001 + 2 Stretch 1 6 1.39597 -0.00002 + 3 Stretch 1 15 1.07056 -0.00002 + 4 Stretch 2 4 1.38402 -0.00004 + 5 Stretch 2 7 1.38242 -0.00001 + 6 Stretch 2 16 1.07053 0.00001 + 7 Stretch 3 4 1.38780 -0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 -0.00000 + 10 Stretch 5 12 1.48733 0.00002 + 11 Stretch 5 19 1.08112 0.00002 + 12 Stretch 5 20 1.07783 -0.00002 + 13 Stretch 5 21 1.08212 0.00002 + 14 Stretch 6 7 1.39356 0.00005 + 15 Stretch 6 11 1.47573 -0.00003 + 16 Stretch 7 13 1.38936 0.00003 + 17 Stretch 8 11 1.21589 -0.00003 + 18 Stretch 9 12 1.20503 -0.00004 + 19 Stretch 10 11 1.34974 -0.00005 + 20 Stretch 10 14 0.95473 0.00001 + 21 Stretch 12 13 1.36983 0.00002 + 22 Bend 1 3 4 119.52958 0.00002 + 23 Bend 1 3 17 120.01486 -0.00001 + 24 Bend 1 6 7 118.14746 -0.00002 + 25 Bend 1 6 11 116.02076 -0.00002 + 26 Bend 2 4 3 120.07722 0.00001 + 27 Bend 2 4 18 119.64785 -0.00000 + 28 Bend 2 7 6 120.89124 -0.00002 + 29 Bend 2 7 13 116.34114 -0.00002 + 30 Bend 3 1 6 121.31033 -0.00001 + 31 Bend 3 1 15 120.67380 -0.00000 + 32 Bend 3 4 18 120.27486 -0.00001 + 33 Bend 4 2 7 120.04179 0.00001 + 34 Bend 4 2 16 121.40973 -0.00001 + 35 Bend 4 3 17 120.45554 -0.00001 + 36 Bend 5 12 9 126.99104 0.00002 + 37 Bend 5 12 13 110.66423 -0.00001 + 38 Bend 6 1 15 118.01578 0.00001 + 39 Bend 6 7 13 122.68193 0.00004 + 40 Bend 6 11 8 123.65956 -0.00001 + 41 Bend 6 11 10 116.17326 0.00002 + 42 Bend 7 2 16 118.54808 -0.00000 + 43 Bend 7 6 11 125.83114 0.00003 + 44 Bend 7 13 12 123.23083 0.00003 + 45 Bend 8 11 10 120.16589 -0.00002 + 46 Bend 9 12 13 122.32459 -0.00001 + 47 Bend 11 10 14 112.25339 -0.00000 + 48 Bend 12 5 19 109.18042 0.00000 + 49 Bend 12 5 20 109.75021 0.00002 + 50 Bend 12 5 21 109.93198 -0.00001 + 51 Bend 19 5 20 110.25655 -0.00001 + 52 Bend 19 5 21 107.80412 0.00000 + 53 Bend 20 5 21 109.88918 -0.00001 + 54 Torsion 1 3 4 2 0.26995 0.00001 + 55 Torsion 1 3 4 18 -179.83292 0.00001 + 56 Torsion 1 6 7 2 0.57062 0.00001 + 57 Torsion 1 6 7 13 177.08024 0.00001 + 58 Torsion 1 6 11 8 -0.52015 -0.00003 + 59 Torsion 1 6 11 10 179.89462 -0.00002 + 60 Torsion 2 4 3 17 -179.78323 0.00001 + 61 Torsion 2 7 6 11 -179.12641 0.00002 + 62 Torsion 2 7 13 12 -108.55184 0.00001 + 63 Torsion 3 1 6 7 -0.32618 0.00000 + 64 Torsion 3 1 6 11 179.40048 -0.00001 + 65 Torsion 3 4 2 7 -0.02847 0.00000 + 66 Torsion 3 4 2 16 -179.79424 0.00000 + 67 Torsion 4 2 7 6 -0.40063 -0.00001 + 68 Torsion 4 2 7 13 -177.12271 -0.00001 + 69 Torsion 4 3 1 6 -0.08860 -0.00001 + 70 Torsion 4 3 1 15 179.80141 -0.00000 + 71 Torsion 5 12 13 7 -172.64282 -0.00003 + 72 Torsion 6 1 3 17 179.96433 -0.00001 + 73 Torsion 6 7 2 16 179.37179 -0.00001 + 74 Torsion 6 7 13 12 74.79027 0.00000 + 75 Torsion 6 11 10 14 -178.82004 -0.00001 + 76 Torsion 7 2 4 18 -179.92625 0.00000 + 77 Torsion 7 6 1 15 179.78097 -0.00000 + 78 Torsion 7 6 11 8 179.18258 -0.00004 + 79 Torsion 7 6 11 10 -0.40265 -0.00003 + 80 Torsion 7 13 12 9 8.88414 -0.00002 + 81 Torsion 8 11 10 14 1.57927 -0.00000 + 82 Torsion 9 12 5 19 -122.10497 -0.00003 + 83 Torsion 9 12 5 20 -1.14904 -0.00003 + 84 Torsion 9 12 5 21 119.82803 -0.00003 + 85 Torsion 11 6 1 15 -0.49236 -0.00002 + 86 Torsion 11 6 7 13 -2.61679 0.00002 + 87 Torsion 13 7 2 16 2.64972 -0.00001 + 88 Torsion 13 12 5 19 59.51053 -0.00002 + 89 Torsion 13 12 5 20 -179.53354 -0.00002 + 90 Torsion 13 12 5 21 -58.55647 -0.00002 + 91 Torsion 15 1 3 17 -0.14565 -0.00000 + 92 Torsion 16 2 4 18 0.30798 -0.00000 + 93 Torsion 17 3 4 18 0.11390 0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 600.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 600.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756943906 2.90D-03 3.52D-04 512.2 + 2 -644.6756968484 3.58D-04 6.79D-05 514.9 + 3 -644.6756968540 2.54D-06 8.05D-07 516.1 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696854040 + One-electron energy = -2441.872122633308 + Two-electron energy = 1010.654692782241 + Nuclear repulsion energy = 786.541732997027 + + Time for solution = 12.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498236D+00 + MO Center= -1.4D+00, 5.0D-01, -9.1D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326726 10 O s 83 0.289069 10 O s + 114 0.225004 13 O s 92 0.208341 11 C s + 65 0.202981 8 O s 69 0.197669 8 O s + 110 0.175066 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487489D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339498 13 O s 110 0.281986 13 O s + 78 0.215058 9 O s 74 0.208535 9 O s + 101 0.201079 12 C s 87 -0.194376 10 O s + 83 -0.170444 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391512D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371464 9 O s 114 -0.372204 13 O s + 74 0.352886 9 O s 110 -0.271904 13 O s + 104 0.212414 12 C pz 73 -0.161541 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382688D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395265 8 O s 87 -0.380653 10 O s + 65 0.344262 8 O s 83 -0.300903 10 O s + 94 -0.180858 11 C py 64 -0.159785 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191584D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202125 6 C s 2 0.183069 1 C s + 56 0.176180 7 C s 11 0.170742 2 C s + 29 0.170434 4 C s 20 0.169273 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073282D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236831 4 C s 47 -0.237400 6 C s + 33 0.159505 4 C s 20 0.156856 3 C s + 51 -0.156202 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064545D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200396 1 C s 11 -0.187569 2 C s + 38 0.181946 5 C s 42 0.174819 5 C s + 56 -0.163188 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269288 5 C s 42 0.267811 5 C s + 20 -0.171892 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257779D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218980 11 C s 29 0.188656 4 C s + 85 -0.162060 10 O py 33 0.159134 4 C s + 84 0.153830 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775159D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244021 13 O py 20 -0.171147 3 C s + 116 0.153507 13 O py 49 -0.150061 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371901D-01 + MO Center= -5.6D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215474 7 C px 85 -0.206226 10 O py + 48 -0.160314 6 C px 92 0.156112 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044757D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188036 13 O py 58 0.181224 7 C py + 85 0.180917 10 O py 94 -0.164915 11 C py + 101 -0.153753 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344965D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206236 11 C py 85 0.197764 10 O py + 13 0.170413 2 C py 22 -0.166886 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187203D-01 + MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270772 8 O s 84 0.239415 10 O px + 111 -0.184771 13 O px 66 -0.167656 8 O px + 67 -0.158112 8 O py 88 0.153615 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993866D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242772 9 O py 103 0.225618 12 C py + 78 -0.211259 9 O s 77 -0.204897 9 O pz + 41 0.182944 5 C pz 101 0.178162 12 C s + 105 0.173586 12 C s 42 -0.165621 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936324D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289392 13 O pz 103 -0.188415 12 C py + 117 0.187310 13 O pz 78 -0.180657 9 O s + 77 -0.179661 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751271D-01 + MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203422 10 O px 57 0.179813 7 C px + 111 0.157951 13 O px 67 -0.154209 8 O py + 69 0.153611 8 O s 22 0.152231 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680839D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209141 8 O px 31 0.171819 4 C py + 111 -0.171845 13 O px 30 -0.162423 4 C px + 22 0.157772 3 C py 51 -0.155287 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479857D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399647 10 O pz 90 0.278763 10 O pz + 95 0.273851 11 C pz 68 0.227984 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360956D-01 + MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208291 1 C px 12 0.207770 2 C px + 39 0.169545 5 C px 57 -0.152144 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258201D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244971 1 C py 13 0.200754 2 C py + 12 0.189038 2 C px 49 -0.187107 6 C py + 122 0.180693 16 H s 120 -0.155762 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914096D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287408 10 O px 66 0.263085 8 O px + 88 0.185380 10 O px 93 -0.183993 11 C px + 70 0.168809 8 O px 85 0.168731 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853324D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298064 9 O pz 41 0.271679 5 C pz + 113 0.254451 13 O pz 104 -0.216820 12 C pz + 117 0.191017 13 O pz 81 0.180112 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766376D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235874 5 C pz + 130 0.234474 20 H s 22 -0.174345 3 C py + 131 0.170150 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619555D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300958 13 O px 39 0.281304 5 C px + 115 -0.216273 13 O px 21 0.199111 3 C px + 30 -0.184578 4 C px 43 0.171923 5 C px + 3 -0.166408 1 C px 128 -0.160532 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385881D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221549 4 C py 22 -0.203938 3 C py + 4 0.188381 1 C py 13 -0.186238 2 C py + 124 0.162622 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223758D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226520 9 O px 30 -0.205583 4 C px + 57 -0.203749 7 C px 3 -0.189877 1 C px + 21 0.190234 3 C px 12 0.163942 2 C px + 79 0.160200 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195188D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217443 13 O pz 86 0.198927 10 O pz + 5 -0.179692 1 C pz 117 0.173677 13 O pz + 32 -0.169037 4 C pz 90 0.162198 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872576D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393474 8 O pz 86 -0.318487 10 O pz + 72 0.301672 8 O pz 90 -0.278960 10 O pz + 111 -0.169685 13 O px 95 0.156233 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715327D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310177 13 O px 75 -0.308613 9 O px + 67 0.300644 8 O py 115 0.263981 13 O px + 79 -0.238493 9 O px 71 0.216542 8 O py + 86 -0.187829 10 O pz 51 0.174961 6 C s + 90 -0.159243 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639667D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353513 8 O py 66 -0.268420 8 O px + 71 0.255107 8 O py 52 -0.243582 6 C px + 75 0.226340 9 O px 85 0.184529 10 O py + 89 0.185423 10 O py 70 -0.182818 8 O px + 48 -0.174805 6 C px 79 0.171963 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543348D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526514 9 O py 80 0.380331 9 O py + 114 0.186639 13 O s 117 0.183235 13 O pz + 113 0.177778 13 O pz 40 0.158055 5 C py + 42 -0.152787 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657234D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321857 6 C pz 54 0.290441 6 C pz + 32 -0.283552 4 C pz 36 -0.234554 4 C pz + 14 -0.213800 2 C pz 5 0.183895 1 C pz + 18 -0.176124 2 C pz 68 -0.171734 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537409D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294520 7 C pz + 27 0.252538 3 C pz 14 -0.241280 2 C pz + 5 0.228642 1 C pz 63 -0.216620 7 C pz + 18 -0.207773 2 C pz 9 0.192818 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.430248D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425908 4 C pz 54 0.380172 6 C pz + 9 -0.310702 1 C pz 63 -0.277571 7 C pz + 72 -0.266777 8 O pz 95 0.266036 11 C pz + 99 0.267081 11 C pz 32 0.264068 4 C pz + 50 0.217009 6 C pz 68 -0.215040 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278693D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501753 1 C pz 18 0.487742 2 C pz + 27 -0.478106 3 C pz 63 -0.457974 7 C pz + 59 -0.303828 7 C pz 5 0.271516 1 C pz + 14 0.263574 2 C pz 23 -0.254292 3 C pz + 105 0.151163 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698421D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576988 12 C px 129 0.537320 19 H s + 133 -0.491844 21 H s 102 0.485578 12 C px + 79 -0.450797 9 O px 75 -0.337013 9 O px + 43 0.313427 5 C px 61 -0.287240 7 C px + 15 0.266064 2 C s 51 -0.248657 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117872D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384982 14 H s 87 -0.855735 10 O s + 42 -0.664951 5 C s 129 0.543648 19 H s + 96 0.494273 11 C s 52 0.471123 6 C px + 88 0.453867 10 O px 60 -0.435545 7 C s + 133 0.365401 21 H s 33 -0.335017 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199832D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600947 11 C pz 36 -0.529526 4 C pz + 95 0.430755 11 C pz 27 0.394474 3 C pz + 18 0.371779 2 C pz 72 -0.367116 8 O pz + 54 -0.334055 6 C pz 68 -0.250762 8 O pz + 32 -0.224945 4 C pz 90 -0.218155 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333306D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198106 18 H s 33 -1.002395 4 C s + 125 0.964761 17 H s 123 0.911235 16 H s + 24 -0.833727 3 C s 15 -0.605220 2 C s + 42 0.600967 5 C s 121 0.548488 15 H s + 34 -0.498103 4 C px 6 -0.464262 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566041D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360799 5 C s 133 -1.369138 21 H s + 131 -0.990477 20 H s 129 -0.908709 19 H s + 119 0.580083 14 H s 105 -0.516045 12 C s + 123 -0.465700 16 H s 44 0.368900 5 C py + 16 0.341335 2 C px 114 0.325430 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853159D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391916 17 H s 123 1.370160 16 H s + 24 1.304114 3 C s 15 -0.882134 2 C s + 121 -0.858944 15 H s 131 -0.862687 20 H s + 26 -0.660913 3 C py 16 -0.622377 2 C px + 17 -0.550988 2 C py 7 -0.528117 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953808D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411871 20 H s 45 -1.028730 5 C pz + 127 0.852007 18 H s 129 -0.846031 19 H s + 33 -0.802863 4 C s 121 -0.789249 15 H s + 6 0.710483 1 C s 133 -0.678155 21 H s + 123 0.586239 16 H s 24 0.532478 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139608D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.934505 18 H s 123 -1.619902 16 H s + 6 1.434075 1 C s 34 -1.367138 4 C px + 16 1.240201 2 C px 33 -0.871009 4 C s + 60 0.735089 7 C s 35 0.600940 4 C py + 51 -0.590661 6 C s 131 -0.573890 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202858D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.344395 17 H s 26 1.160603 3 C py + 121 -1.141306 15 H s 43 -1.004679 5 C px + 129 -0.972491 19 H s 133 0.972814 21 H s + 7 -0.860019 1 C px 15 0.801251 2 C s + 62 0.803783 7 C py 16 -0.783029 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306146D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400138 15 H s 129 -1.309706 19 H s + 125 -1.139791 17 H s 43 -1.119605 5 C px + 133 1.087014 21 H s 26 -1.067891 3 C py + 7 1.026845 1 C px 60 0.746239 7 C s + 51 -0.710127 6 C s 52 -0.705644 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512670D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.704797 12 C s 44 1.063276 5 C py + 15 -0.902337 2 C s 114 -0.866729 13 O s + 121 0.805644 15 H s 131 -0.584824 20 H s + 8 0.526202 1 C py 35 0.520217 4 C py + 9 -0.506318 1 C pz 60 0.486299 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718888D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652219 1 C py 62 0.652399 7 C py + 121 0.654347 15 H s 54 -0.633608 6 C pz + 114 -0.606676 13 O s 24 0.596182 3 C s + 15 -0.573325 2 C s 35 0.530258 4 C py + 96 -0.510482 11 C s 18 -0.461707 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061332D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.193405 12 C s 42 2.003350 5 C s + 44 -1.634694 5 C py 107 -1.492258 12 C py + 45 1.004912 5 C pz 33 0.705285 4 C s + 108 0.708400 12 C pz 96 -0.659944 11 C s + 17 0.540032 2 C py 16 -0.452046 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212002D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.847101 7 C s 33 -1.767388 4 C s + 24 1.665401 3 C s 26 1.265450 3 C py + 34 1.141644 4 C px 96 1.096252 11 C s + 51 -1.022307 6 C s 69 -1.001565 8 O s + 15 -0.986347 2 C s 17 -0.942627 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293917D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.128100 11 C s 6 1.585358 1 C s + 60 -1.356403 7 C s 52 1.097339 6 C px + 25 0.889828 3 C px 33 -0.857555 4 C s + 87 -0.764135 10 O s 89 0.760910 10 O py + 62 0.743538 7 C py 15 0.712446 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577299D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.880947 11 C s 33 1.703166 4 C s + 6 -1.474859 1 C s 69 -1.336652 8 O s + 25 -1.292829 3 C px 97 -1.048777 11 C px + 34 -1.029548 4 C px 17 0.902022 2 C py + 53 -0.857060 6 C py 78 -0.808520 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847984D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.714108 9 O s 60 1.680182 7 C s + 108 1.682020 12 C pz 96 -1.197551 11 C s + 33 -1.115011 4 C s 105 1.097489 12 C s + 42 1.052768 5 C s 107 -1.041327 12 C py + 8 -0.916147 1 C py 16 0.833676 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985385D-01 + MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.465608 2 C s 24 -2.406695 3 C s + 35 -2.057700 4 C py 7 1.525962 1 C px + 17 -1.459321 2 C py 6 1.234854 1 C s + 52 -1.210497 6 C px 97 -1.164094 11 C px + 33 -1.074573 4 C s 26 -0.913199 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989028D-01 + MO Center= 5.3D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.045149 6 C py 8 1.929971 1 C py + 60 -1.574483 7 C s 108 1.465510 12 C pz + 6 1.211222 1 C s 51 -1.164045 6 C s + 24 1.154902 3 C s 78 -1.153089 9 O s + 97 -1.151581 11 C px 15 1.127641 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.390276D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592304 7 C s 51 2.249200 6 C s + 17 -1.560722 2 C py 108 1.443935 12 C pz + 98 1.381029 11 C py 6 -1.316511 1 C s + 116 1.140438 13 O py 8 -1.121471 1 C py + 53 -1.067226 6 C py 107 1.054662 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01831835 y = -0.01560219 z = 0.08605423 + + moments of inertia (a.u.) + ------------------ + 2437.440427521716 64.984855505318 46.717300259120 + 64.984855505318 1558.117882443397 -53.506625475270 + 46.717300259120 -53.506625475270 3621.788993314106 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.767764 0.000000 2.062881 + 1 0 1 0 0.246872 0.000000 1.170652 + 1 0 0 1 -0.884383 0.000000 6.293500 + + 2 2 0 0 -53.287813 0.000000 737.523840 + 2 1 1 0 -7.397198 0.000000 -46.750043 + 2 1 0 1 -0.248704 0.000000 -27.804848 + 2 0 2 0 -44.832599 0.000000 1260.294417 + 2 0 1 1 -3.617833 0.000000 14.779540 + 2 0 0 2 -62.307793 0.000000 98.646918 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-6.8D-07 hess= 2.8D-07 energy= -644.675697 mode=downhill + new step= 1.20 predicted energy= -644.675697 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32987642 -2.30324156 0.18217964 + 2 C 6.0000 1.96744971 -0.86258862 -0.34384235 + 3 C 6.0000 0.88930087 -2.95158923 0.14690331 + 4 C 6.0000 2.04205540 -2.22644814 -0.12024167 + 5 C 6.0000 0.43305210 3.44739250 -0.30254755 + 6 C 6.0000 -0.42774418 -0.92927217 -0.04440315 + 7 C 6.0000 0.74398300 -0.22036731 -0.30213888 + 8 O 8.0000 -2.78687233 -1.01894402 0.22359960 + 9 O 8.0000 0.50536746 1.86999811 1.52152287 + 10 O 8.0000 -1.88609901 0.96886446 -0.20939672 + 11 C 6.0000 -1.78818826 -0.35976133 0.00779563 + 12 C 6.0000 0.54705303 2.11173078 0.34170723 + 13 O 8.0000 0.74958874 1.13684737 -0.59904464 + 14 H 1.0000 -2.78622713 1.28044950 -0.14471022 + 15 H 1.0000 -1.23102080 -2.84513108 0.38330367 + 16 H 1.0000 2.84248339 -0.28310867 -0.55486735 + 17 H 1.0000 0.94042180 -4.00715459 0.32411906 + 18 H 1.0000 2.99453244 -2.71799213 -0.15296494 + 19 H 1.0000 -0.39789886 3.43842320 -0.99405997 + 20 H 1.0000 0.28331471 4.20345427 0.45095930 + 21 H 1.0000 1.33093243 3.66266755 -0.86678864 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5465289523 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0691146061 1.1732645217 6.2945130118 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 615.3s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 615.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756954532 6.77D-04 7.33D-05 525.3 + 2 -644.6756969264 3.58D-04 6.79D-05 527.2 + 3 -644.6756969320 3.19D-06 1.00D-06 528.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696932047 + One-electron energy = -2441.881642870331 + Two-electron energy = 1010.659416985986 + Nuclear repulsion energy = 786.546528952298 + + Time for solution = 12.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498235D+00 + MO Center= -1.4D+00, 5.0D-01, -8.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326680 10 O s 83 0.289028 10 O s + 114 0.225101 13 O s 92 0.208302 11 C s + 65 0.202940 8 O s 69 0.197633 8 O s + 110 0.175145 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487488D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339451 13 O s 110 0.281947 13 O s + 78 0.215013 9 O s 74 0.208493 9 O s + 101 0.201043 12 C s 87 -0.194463 10 O s + 83 -0.170521 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391513D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371475 9 O s 114 -0.372191 13 O s + 74 0.352894 9 O s 110 -0.271891 13 O s + 104 0.212414 12 C pz 73 -0.161545 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382690D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395268 8 O s 87 -0.380650 10 O s + 65 0.344264 8 O s 83 -0.300901 10 O s + 94 -0.180844 11 C py 64 -0.159786 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191583D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202129 6 C s 2 0.183070 1 C s + 56 0.176182 7 C s 11 0.170739 2 C s + 29 0.170430 4 C s 20 0.169271 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236828 4 C s 47 -0.237388 6 C s + 33 0.159507 4 C s 20 0.156873 3 C s + 51 -0.156194 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064545D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200400 1 C s 11 -0.187581 2 C s + 38 0.181938 5 C s 42 0.174811 5 C s + 56 -0.163178 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269288 5 C s 42 0.267810 5 C s + 20 -0.171890 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257784D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218981 11 C s 29 0.188657 4 C s + 85 -0.162075 10 O py 33 0.159137 4 C s + 84 0.153822 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775160D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244027 13 O py 20 -0.171147 3 C s + 116 0.153508 13 O py 49 -0.150061 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371915D-01 + MO Center= -5.6D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215482 7 C px 85 -0.206236 10 O py + 48 -0.160317 6 C px 92 0.156113 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044760D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.188039 13 O py 58 0.181225 7 C py + 85 0.180916 10 O py 94 -0.164916 11 C py + 101 -0.153753 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344966D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206239 11 C py 85 0.197776 10 O py + 13 0.170408 2 C py 22 -0.166898 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187260D-01 + MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270773 8 O s 84 0.239446 10 O px + 111 -0.184783 13 O px 66 -0.167658 8 O px + 67 -0.158095 8 O py 88 0.153636 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993865D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242769 9 O py 103 0.225623 12 C py + 78 -0.211263 9 O s 77 -0.204907 9 O pz + 41 0.182954 5 C pz 101 0.178167 12 C s + 105 0.173594 12 C s 42 -0.165634 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936334D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289388 13 O pz 103 -0.188390 12 C py + 117 0.187308 13 O pz 78 -0.180661 9 O s + 77 -0.179659 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751267D-01 + MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203407 10 O px 57 0.179821 7 C px + 111 0.157953 13 O px 67 -0.154197 8 O py + 69 0.153596 8 O s 22 0.152223 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680850D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209160 8 O px 31 0.171811 4 C py + 111 -0.171834 13 O px 30 -0.162411 4 C px + 22 0.157790 3 C py 51 -0.155286 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479858D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399646 10 O pz 90 0.278766 10 O pz + 95 0.273829 11 C pz 68 0.227979 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360968D-01 + MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208273 1 C px 12 0.207748 2 C px + 39 0.169538 5 C px 57 -0.152132 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258195D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244967 1 C py 13 0.200743 2 C py + 12 0.189074 2 C px 49 -0.187103 6 C py + 122 0.180703 16 H s 120 -0.155772 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914098D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287402 10 O px 66 0.263075 8 O px + 88 0.185382 10 O px 93 -0.183984 11 C px + 70 0.168803 8 O px 85 0.168705 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853319D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298078 9 O pz 41 0.271629 5 C pz + 113 0.254472 13 O pz 104 -0.216839 12 C pz + 117 0.191032 13 O pz 81 0.180122 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766355D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235922 5 C pz + 130 0.234509 20 H s 22 -0.174337 3 C py + 131 0.170178 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619586D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.300974 13 O px 39 0.281309 5 C px + 115 -0.216284 13 O px 21 0.199103 3 C px + 30 -0.184572 4 C px 43 0.171927 5 C px + 3 -0.166402 1 C px 128 -0.160561 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385860D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221553 4 C py 22 -0.203947 3 C py + 4 0.188383 1 C py 13 -0.186255 2 C py + 124 0.162620 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223756D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226511 9 O px 30 -0.205590 4 C px + 57 -0.203749 7 C px 3 -0.189886 1 C px + 21 0.190249 3 C px 12 0.163949 2 C px + 79 0.160194 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195217D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217444 13 O pz 86 0.198936 10 O pz + 5 -0.179689 1 C pz 117 0.173675 13 O pz + 32 -0.169030 4 C pz 90 0.162205 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872620D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393469 8 O pz 86 -0.318450 10 O pz + 72 0.301666 8 O pz 90 -0.278930 10 O pz + 111 -0.169701 13 O px 95 0.156231 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715341D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308598 9 O px 111 0.310139 13 O px + 67 0.300680 8 O py 115 0.263946 13 O px + 79 -0.238480 9 O px 71 0.216568 8 O py + 86 -0.187851 10 O pz 51 0.174978 6 C s + 90 -0.159264 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639687D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353511 8 O py 66 -0.268411 8 O px + 71 0.255104 8 O py 52 -0.243582 6 C px + 75 0.226383 9 O px 85 0.184523 10 O py + 89 0.185419 10 O py 70 -0.182813 8 O px + 48 -0.174807 6 C px 79 0.171994 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543341D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526531 9 O py 80 0.380345 9 O py + 114 0.186648 13 O s 117 0.183229 13 O pz + 113 0.177769 13 O pz 40 0.158059 5 C py + 42 -0.152792 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657229D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321861 6 C pz 54 0.290442 6 C pz + 32 -0.283559 4 C pz 36 -0.234561 4 C pz + 14 -0.213795 2 C pz 5 0.183885 1 C pz + 18 -0.176118 2 C pz 68 -0.171731 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537408D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294516 7 C pz + 27 0.252539 3 C pz 14 -0.241294 2 C pz + 5 0.228652 1 C pz 63 -0.216620 7 C pz + 18 -0.207782 2 C pz 9 0.192827 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.430074D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425913 4 C pz 54 0.380152 6 C pz + 9 -0.310716 1 C pz 63 -0.277575 7 C pz + 72 -0.266775 8 O pz 95 0.266038 11 C pz + 99 0.267092 11 C pz 32 0.264071 4 C pz + 50 0.217004 6 C pz 68 -0.215040 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278694D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501761 1 C pz 18 0.487751 2 C pz + 27 -0.478117 3 C pz 63 -0.457985 7 C pz + 59 -0.303830 7 C pz 5 0.271520 1 C pz + 14 0.263576 2 C pz 23 -0.254296 3 C pz + 105 0.151143 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698435D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576974 12 C px 129 0.537385 19 H s + 133 -0.491770 21 H s 102 0.485570 12 C px + 79 -0.450784 9 O px 75 -0.337002 9 O px + 43 0.313414 5 C px 61 -0.287251 7 C px + 15 0.266066 2 C s 51 -0.248690 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117805D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385000 14 H s 87 -0.855749 10 O s + 42 -0.665034 5 C s 129 0.543751 19 H s + 96 0.494267 11 C s 52 0.471146 6 C px + 88 0.453853 10 O px 60 -0.435521 7 C s + 133 0.365409 21 H s 33 -0.334906 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199786D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600931 11 C pz 36 -0.529530 4 C pz + 95 0.430742 11 C pz 27 0.394475 3 C pz + 18 0.371782 2 C pz 72 -0.367104 8 O pz + 54 -0.334089 6 C pz 68 -0.250757 8 O pz + 32 -0.224951 4 C pz 90 -0.218148 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333307D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198132 18 H s 33 -1.002442 4 C s + 125 0.964829 17 H s 123 0.911257 16 H s + 24 -0.833769 3 C s 15 -0.605205 2 C s + 42 0.600937 5 C s 121 0.548529 15 H s + 34 -0.498114 4 C px 6 -0.464273 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566129D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360807 5 C s 133 -1.369097 21 H s + 131 -0.990658 20 H s 129 -0.908582 19 H s + 119 0.580124 14 H s 105 -0.515992 12 C s + 123 -0.465633 16 H s 44 0.368975 5 C py + 16 0.341274 2 C px 114 0.325449 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853165D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391914 17 H s 123 1.370184 16 H s + 24 1.304114 3 C s 15 -0.882184 2 C s + 121 -0.859009 15 H s 131 -0.862554 20 H s + 26 -0.660921 3 C py 16 -0.622375 2 C px + 17 -0.550994 2 C py 7 -0.528164 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953834D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411932 20 H s 45 -1.028762 5 C pz + 127 0.852012 18 H s 129 -0.845764 19 H s + 33 -0.802799 4 C s 121 -0.789160 15 H s + 6 0.710466 1 C s 133 -0.678594 21 H s + 123 0.586123 16 H s 24 0.532401 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139605D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.934360 18 H s 123 -1.619959 16 H s + 6 1.434072 1 C s 34 -1.366976 4 C px + 16 1.240103 2 C px 33 -0.871031 4 C s + 60 0.734996 7 C s 35 0.600886 4 C py + 51 -0.590670 6 C s 131 -0.574017 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202876D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.344930 17 H s 26 1.161193 3 C py + 121 -1.141684 15 H s 43 -1.004366 5 C px + 129 -0.972389 19 H s 133 0.972331 21 H s + 7 -0.860453 1 C px 15 0.801182 2 C s + 62 0.804295 7 C py 16 -0.783739 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306176D-01 + MO Center= 7.8D-02, 5.4D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.399865 15 H s 129 -1.310205 19 H s + 125 -1.139316 17 H s 43 -1.119933 5 C px + 133 1.087159 21 H s 26 -1.067426 3 C py + 7 1.026585 1 C px 60 0.746060 7 C s + 51 -0.709875 6 C s 52 -0.705475 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512722D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.705069 12 C s 44 1.063447 5 C py + 15 -0.902117 2 C s 114 -0.866822 13 O s + 121 0.805240 15 H s 131 -0.584829 20 H s + 8 0.526049 1 C py 35 0.520173 4 C py + 9 -0.506224 1 C pz 60 0.486229 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718788D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652268 1 C py 62 0.652414 7 C py + 121 0.654593 15 H s 54 -0.633575 6 C pz + 114 -0.606606 13 O s 24 0.596268 3 C s + 15 -0.573431 2 C s 35 0.530327 4 C py + 96 -0.510457 11 C s 18 -0.461680 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061383D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.193311 12 C s 42 2.003365 5 C s + 44 -1.634633 5 C py 107 -1.492265 12 C py + 45 1.004946 5 C pz 33 0.705391 4 C s + 108 0.708428 12 C pz 96 -0.659863 11 C s + 17 0.540140 2 C py 16 -0.451962 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211998D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846657 7 C s 33 -1.767531 4 C s + 24 1.665409 3 C s 26 1.265325 3 C py + 34 1.141723 4 C px 96 1.096967 11 C s + 51 -1.022334 6 C s 69 -1.001683 8 O s + 15 -0.986241 2 C s 17 -0.942682 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293845D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.127755 11 C s 6 1.585122 1 C s + 60 -1.357057 7 C s 52 1.097417 6 C px + 25 0.889552 3 C px 33 -0.856773 4 C s + 87 -0.764138 10 O s 89 0.760896 10 O py + 62 0.743679 7 C py 15 0.712746 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577266D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.880850 11 C s 33 1.703271 4 C s + 6 -1.474885 1 C s 69 -1.336631 8 O s + 25 -1.292924 3 C px 97 -1.048785 11 C px + 34 -1.029619 4 C px 17 0.902044 2 C py + 53 -0.857046 6 C py 78 -0.808455 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847990D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.714026 9 O s 60 1.680174 7 C s + 108 1.681893 12 C pz 96 -1.197298 11 C s + 33 -1.115097 4 C s 105 1.097497 12 C s + 42 1.052767 5 C s 107 -1.041393 12 C py + 8 -0.916272 1 C py 16 0.833518 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985387D-01 + MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.475737 2 C s 24 -2.395982 3 C s + 35 -2.060127 4 C py 7 1.521435 1 C px + 17 -1.456490 2 C py 6 1.245867 1 C s + 52 -1.215876 6 C px 97 -1.174802 11 C px + 33 -1.075445 4 C s 26 -0.909870 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989039D-01 + MO Center= 5.6D-02, -1.4D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.042871 6 C py 8 1.929385 1 C py + 60 -1.579362 7 C s 108 1.470725 12 C pz + 6 1.200081 1 C s 24 1.176765 3 C s + 51 -1.163444 6 C s 78 -1.156835 9 O s + 97 -1.140858 11 C px 15 1.105233 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.390281D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592195 7 C s 51 2.249343 6 C s + 17 -1.560760 2 C py 108 1.443942 12 C pz + 98 1.381050 11 C py 6 -1.316373 1 C s + 116 1.140380 13 O py 8 -1.121415 1 C py + 53 -1.066936 6 C py 107 1.054667 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 8 0 4096 4096 + data(b): 2.69e+08 4.19e+06 0.00e+00 2.15e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01824383 y = -0.01557140 z = 0.08606627 + + moments of inertia (a.u.) + ------------------ + 2437.423978315319 65.080166476858 46.732422174119 + 65.080166476858 1558.054454030490 -53.495869507324 + 46.732422174119 -53.495869507324 3621.716579244201 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.767612 0.000000 2.069115 + 1 0 1 0 0.246782 0.000000 1.173265 + 1 0 0 1 -0.884436 0.000000 6.294513 + + 2 2 0 0 -53.288312 0.000000 737.491666 + 2 1 1 0 -7.397544 0.000000 -46.803098 + 2 1 0 1 -0.247956 0.000000 -27.810642 + 2 0 2 0 -44.832046 0.000000 1260.287792 + 2 0 1 1 -3.617129 0.000000 14.775427 + 2 0 0 2 -62.308280 0.000000 98.644665 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623376 -4.352495 0.344270 0.000002 0.000028 0.000039 + 2 C 3.717941 -1.630056 -0.649768 -0.000001 0.000006 0.000003 + 3 C 1.680535 -5.577695 0.277607 0.000002 -0.000011 -0.000016 + 4 C 3.858925 -4.207377 -0.227224 0.000003 -0.000002 0.000002 + 5 C 0.818350 6.514627 -0.571732 0.000047 -0.000020 -0.000036 + 6 C -0.808319 -1.756070 -0.083910 -0.000006 -0.000005 0.000067 + 7 C 1.405924 -0.416434 -0.570960 0.000023 0.000010 -0.000079 + 8 O -5.266425 -1.925525 0.422542 -0.000032 -0.000055 -0.000044 + 9 O 0.955006 3.533784 2.875261 0.000096 0.000015 -0.000010 + 10 O -3.564210 1.830888 -0.395702 0.000021 0.000034 0.000053 + 11 C -3.379186 -0.679850 0.014732 0.000033 0.000016 -0.000036 + 12 C 1.033780 3.990593 0.645733 -0.000090 -0.000009 0.000027 + 13 O 1.416517 2.148330 -1.132030 -0.000078 -0.000021 0.000008 + 14 H -5.265206 2.419699 -0.273463 -0.000001 0.000008 -0.000013 + 15 H -2.326292 -5.376518 0.724339 -0.000001 -0.000006 0.000000 + 16 H 5.371515 -0.534998 -1.048547 -0.000004 -0.000002 -0.000013 + 17 H 1.777140 -7.572424 0.612496 -0.000002 0.000003 0.000016 + 18 H 5.658846 -5.136260 -0.289062 -0.000005 -0.000003 -0.000008 + 19 H -0.751920 6.497678 -1.878501 0.000018 -0.000009 -0.000018 + 20 H 0.535387 7.943377 0.852190 -0.000056 0.000006 -0.000004 + 21 H 2.515098 6.921438 -1.637993 0.000027 0.000019 0.000061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.73 | + ---------------------------------------- + | WALL | 0.07 | 12.73 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -644.67569693 -4.7D-07 0.00005 0.00001 0.00114 0.00318 641.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00000 + 2 Stretch 1 6 1.39596 -0.00001 + 3 Stretch 1 15 1.07059 0.00000 + 4 Stretch 2 4 1.38408 0.00001 + 5 Stretch 2 7 1.38241 -0.00000 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38782 0.00000 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48730 -0.00001 + 11 Stretch 5 19 1.08109 -0.00000 + 12 Stretch 5 20 1.07788 0.00001 + 13 Stretch 5 21 1.08208 -0.00001 + 14 Stretch 6 7 1.39353 -0.00001 + 15 Stretch 6 11 1.47576 -0.00002 + 16 Stretch 7 13 1.38932 -0.00002 + 17 Stretch 8 11 1.21592 0.00005 + 18 Stretch 9 12 1.20505 -0.00002 + 19 Stretch 10 11 1.34982 0.00003 + 20 Stretch 10 14 0.95473 0.00000 + 21 Stretch 12 13 1.36983 0.00001 + 22 Bend 1 3 4 119.52470 -0.00000 + 23 Bend 1 3 17 120.01677 0.00000 + 24 Bend 1 6 7 118.14920 0.00001 + 25 Bend 1 6 11 116.02211 0.00001 + 26 Bend 2 4 3 120.07915 -0.00000 + 27 Bend 2 4 18 119.64593 0.00000 + 28 Bend 2 7 6 120.89114 0.00000 + 29 Bend 2 7 13 116.34737 0.00002 + 30 Bend 3 1 6 121.31306 -0.00000 + 31 Bend 3 1 15 120.67408 -0.00000 + 32 Bend 3 4 18 120.27483 0.00000 + 33 Bend 4 2 7 120.04045 -0.00001 + 34 Bend 4 2 16 121.41179 0.00000 + 35 Bend 4 3 17 120.45850 0.00000 + 36 Bend 5 12 9 126.98448 0.00000 + 37 Bend 5 12 13 110.66904 -0.00001 + 38 Bend 6 1 15 118.01274 0.00000 + 39 Bend 6 7 13 122.67507 -0.00002 + 40 Bend 6 11 8 123.65734 -0.00001 + 41 Bend 6 11 10 116.16948 -0.00001 + 42 Bend 7 2 16 118.54735 0.00000 + 43 Bend 7 6 11 125.82815 -0.00002 + 44 Bend 7 13 12 123.22122 -0.00001 + 45 Bend 8 11 10 120.17191 0.00002 + 46 Bend 9 12 13 122.32610 0.00000 + 47 Bend 11 10 14 112.25464 0.00001 + 48 Bend 12 5 19 109.18021 0.00000 + 49 Bend 12 5 20 109.74010 0.00001 + 50 Bend 12 5 21 109.93376 -0.00001 + 51 Bend 19 5 20 110.25485 -0.00001 + 52 Bend 19 5 21 107.81213 0.00001 + 53 Bend 20 5 21 109.89174 -0.00000 + 54 Torsion 1 3 4 2 0.26149 0.00000 + 55 Torsion 1 3 4 18 -179.84585 0.00000 + 56 Torsion 1 6 7 2 0.56323 0.00000 + 57 Torsion 1 6 7 13 177.05827 0.00001 + 58 Torsion 1 6 11 8 -0.48026 -0.00003 + 59 Torsion 1 6 11 10 179.92817 -0.00002 + 60 Torsion 2 4 3 17 -179.79755 0.00000 + 61 Torsion 2 7 6 11 -179.15715 0.00001 + 62 Torsion 2 7 13 12 -108.59459 -0.00000 + 63 Torsion 3 1 6 7 -0.33459 -0.00000 + 64 Torsion 3 1 6 11 179.41313 -0.00001 + 65 Torsion 3 4 2 7 -0.03554 -0.00000 + 66 Torsion 3 4 2 16 -179.79862 0.00000 + 67 Torsion 4 2 7 6 -0.38552 -0.00000 + 68 Torsion 4 2 7 13 -177.09347 -0.00000 + 69 Torsion 4 3 1 6 -0.07229 -0.00000 + 70 Torsion 4 3 1 15 179.79624 -0.00000 + 71 Torsion 5 12 13 7 -172.58568 -0.00001 + 72 Torsion 6 1 3 17 179.98648 -0.00000 + 73 Torsion 6 7 2 16 179.38430 -0.00000 + 74 Torsion 6 7 13 12 74.76167 -0.00000 + 75 Torsion 6 11 10 14 -178.79548 -0.00001 + 76 Torsion 7 2 4 18 -179.92888 -0.00000 + 77 Torsion 7 6 1 15 179.79350 0.00000 + 78 Torsion 7 6 11 8 179.24538 -0.00003 + 79 Torsion 7 6 11 10 -0.34619 -0.00003 + 80 Torsion 7 13 12 9 8.94980 -0.00000 + 81 Torsion 8 11 10 14 1.59776 -0.00000 + 82 Torsion 9 12 5 19 -122.04917 -0.00003 + 83 Torsion 9 12 5 20 -1.10174 -0.00003 + 84 Torsion 9 12 5 21 119.87318 -0.00004 + 85 Torsion 11 6 1 15 -0.45879 -0.00001 + 86 Torsion 11 6 7 13 -2.66211 0.00001 + 87 Torsion 13 7 2 16 2.67635 -0.00001 + 88 Torsion 13 12 5 19 59.57519 -0.00002 + 89 Torsion 13 12 5 20 -179.47739 -0.00002 + 90 Torsion 13 12 5 21 -58.50246 -0.00002 + 91 Torsion 15 1 3 17 -0.14499 -0.00000 + 92 Torsion 16 2 4 18 0.30803 0.00000 + 93 Torsion 17 3 4 18 0.09512 0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 642.0s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 642.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756658762 1.59D-02 2.55D-03 550.5 + 2 -644.6756990267 3.79D-04 6.94D-05 552.4 + 3 -644.6756990349 4.64D-06 1.29D-06 554.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675699034869 + One-electron energy = -2441.983038671589 + Two-electron energy = 1010.709637474435 + Nuclear repulsion energy = 786.597702162285 + + Time for solution = 12.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6203 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498234D+00 + MO Center= -1.4D+00, 5.1D-01, -1.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325789 10 O s 83 0.288236 10 O s + 114 0.226990 13 O s 92 0.207526 11 C s + 65 0.202083 8 O s 69 0.196850 8 O s + 110 0.176687 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487513D+00 + MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338499 13 O s 110 0.281183 13 O s + 78 0.214146 9 O s 74 0.207660 9 O s + 101 0.200349 12 C s 87 -0.196270 10 O s + 83 -0.172118 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391521D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371709 9 O s 114 -0.372045 13 O s + 74 0.353082 9 O s 110 -0.271736 13 O s + 104 0.212411 12 C pz 73 -0.161634 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382696D+00 + MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395467 8 O s 87 -0.380524 10 O s + 65 0.344423 8 O s 83 -0.300792 10 O s + 94 -0.180601 11 C py 64 -0.159859 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191572D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202162 6 C s 2 0.183071 1 C s + 56 0.176222 7 C s 11 0.170717 2 C s + 29 0.170395 4 C s 20 0.169248 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073272D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236753 4 C s 47 -0.237158 6 C s + 33 0.159477 4 C s 20 0.157191 3 C s + 51 -0.155969 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064550D+00 + MO Center= 5.8D-01, 9.0D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200465 1 C s 11 -0.187787 2 C s + 38 0.181780 5 C s 42 0.174672 5 C s + 56 -0.162926 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022169D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269268 5 C s 42 0.267795 5 C s + 20 -0.171897 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257907D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218972 11 C s 29 0.188631 4 C s + 85 -0.162126 10 O py 33 0.159151 4 C s + 84 0.153823 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775244D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244119 13 O py 20 -0.171167 3 C s + 116 0.153534 13 O py 49 -0.150024 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.372270D-01 + MO Center= -5.5D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215602 7 C px 85 -0.206027 10 O py + 48 -0.160515 6 C px 92 0.156068 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044856D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187952 13 O py 58 0.181160 7 C py + 85 0.180933 10 O py 94 -0.164969 11 C py + 101 -0.153667 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344754D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206132 11 C py 85 0.197737 10 O py + 13 0.170365 2 C py 22 -0.167057 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187722D-01 + MO Center= -7.9D-01, -3.2D-01, -7.9D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270663 8 O s 84 0.239586 10 O px + 111 -0.184993 13 O px 66 -0.167452 8 O px + 67 -0.157716 8 O py 88 0.153710 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994010D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243053 9 O py 103 0.226080 12 C py + 78 -0.210850 9 O s 77 -0.204523 9 O pz + 41 0.183133 5 C pz 101 0.178069 12 C s + 105 0.173740 12 C s 42 -0.166075 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936692D-01 + MO Center= 2.7D-01, 7.7D-01, 3.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289043 13 O pz 103 -0.187488 12 C py + 117 0.187127 13 O pz 78 -0.181162 9 O s + 77 -0.179950 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751075D-01 + MO Center= -2.4D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203040 10 O px 57 0.179762 7 C px + 111 0.157956 13 O px 67 -0.153989 8 O py + 69 0.153395 8 O s 22 0.152006 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681176D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209260 8 O px 31 0.171585 4 C py + 111 -0.171735 13 O px 30 -0.162487 4 C px + 22 0.158076 3 C py 51 -0.155302 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479601D-01 + MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399417 10 O pz 90 0.278645 10 O pz + 95 0.273218 11 C pz 68 0.227656 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360975D-01 + MO Center= 2.5D-01, 5.6D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207997 1 C px 12 0.207381 2 C px + 39 0.169612 5 C px 57 -0.151982 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258109D-01 + MO Center= 6.4D-01, -6.3D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244924 1 C py 13 0.200526 2 C py + 12 0.189590 2 C px 49 -0.186963 6 C py + 122 0.180875 16 H s 120 -0.155967 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914089D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287311 10 O px 66 0.263041 8 O px + 88 0.185322 10 O px 93 -0.184032 11 C px + 70 0.168790 8 O px 85 0.168318 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853445D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298102 9 O pz 41 0.270803 5 C pz + 113 0.254649 13 O pz 104 -0.216959 12 C pz + 117 0.191129 13 O pz 81 0.180159 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766295D-01 + MO Center= 2.8D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266385 5 C py 41 0.236575 5 C pz + 130 0.235018 20 H s 22 -0.174261 3 C py + 131 0.170581 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620013D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301247 13 O px 39 0.281291 5 C px + 115 -0.216491 13 O px 21 0.198840 3 C px + 30 -0.184467 4 C px 43 0.171957 5 C px + 3 -0.166001 1 C px 128 -0.161212 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385676D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221602 4 C py 22 -0.204310 3 C py + 4 0.188576 1 C py 13 -0.186587 2 C py + 124 0.162745 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223703D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226534 9 O px 30 -0.205675 4 C px + 57 -0.203725 7 C px 3 -0.190071 1 C px + 21 0.190150 3 C px 12 0.163830 2 C px + 79 0.160201 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195577D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217505 13 O pz 86 0.198948 10 O pz + 5 -0.179788 1 C pz 117 0.173714 13 O pz + 32 -0.169052 4 C pz 90 0.162202 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872951D-01 + MO Center= -1.5D+00, -1.7D-01, 8.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393237 8 O pz 86 -0.317564 10 O pz + 72 0.301452 8 O pz 90 -0.278185 10 O pz + 111 -0.170428 13 O px 95 0.156020 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715543D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308781 9 O px 111 0.309602 13 O px + 67 0.300784 8 O py 115 0.263516 13 O px + 79 -0.238565 9 O px 71 0.216650 8 O py + 86 -0.188881 10 O pz 51 0.175013 6 C s + 90 -0.160222 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639860D-01 + MO Center= -1.2D+00, -1.2D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353479 8 O py 66 -0.268682 8 O px + 71 0.255066 8 O py 52 -0.243522 6 C px + 75 0.226207 9 O px 85 0.184689 10 O py + 89 0.185564 10 O py 70 -0.183006 8 O px + 48 -0.174714 6 C px 79 0.171865 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543409D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526477 9 O py 80 0.380322 9 O py + 114 0.186662 13 O s 117 0.182856 13 O pz + 113 0.177376 13 O pz 40 0.158042 5 C py + 42 -0.152814 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657122D-01 + MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321937 6 C pz 54 0.290347 6 C pz + 32 -0.283631 4 C pz 36 -0.234619 4 C pz + 14 -0.213681 2 C pz 5 0.183763 1 C pz + 18 -0.175994 2 C pz 68 -0.171602 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537228D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295679 3 C pz 59 -0.294436 7 C pz + 27 0.252516 3 C pz 14 -0.241510 2 C pz + 5 0.228774 1 C pz 63 -0.216607 7 C pz + 18 -0.207951 2 C pz 9 0.192950 1 C pz + 113 0.151803 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.428811D-02 + MO Center= -8.8D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425990 4 C pz 54 0.379636 6 C pz + 9 -0.310983 1 C pz 63 -0.277836 7 C pz + 72 -0.266539 8 O pz 95 0.265895 11 C pz + 99 0.267166 11 C pz 32 0.264084 4 C pz + 50 0.216970 6 C pz 68 -0.214876 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278562D-01 + MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501782 1 C pz 18 0.487892 2 C pz + 27 -0.477996 3 C pz 63 -0.457897 7 C pz + 59 -0.303738 7 C pz 5 0.271541 1 C pz + 14 0.263600 2 C pz 23 -0.254220 3 C pz + 105 0.150915 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698495D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576682 12 C px 129 0.539530 19 H s + 133 -0.489485 21 H s 102 0.485217 12 C px + 79 -0.450485 9 O px 75 -0.336722 9 O px + 43 0.313228 5 C px 61 -0.286981 7 C px + 15 0.266126 2 C s 51 -0.249058 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117556D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384611 14 H s 87 -0.855626 10 O s + 42 -0.666152 5 C s 129 0.544713 19 H s + 96 0.494495 11 C s 52 0.471595 6 C px + 88 0.453282 10 O px 60 -0.435775 7 C s + 133 0.366326 21 H s 33 -0.334451 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199357D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600128 11 C pz 36 -0.529505 4 C pz + 95 0.430383 11 C pz 27 0.394665 3 C pz + 18 0.371369 2 C pz 72 -0.366740 8 O pz + 54 -0.334293 6 C pz 68 -0.250538 8 O pz + 32 -0.225013 4 C pz 90 -0.217633 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333384D-01 + MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198355 18 H s 33 -1.002855 4 C s + 125 0.965236 17 H s 123 0.911371 16 H s + 24 -0.834003 3 C s 15 -0.604966 2 C s + 42 0.601188 5 C s 121 0.548578 15 H s + 34 -0.498208 4 C px 6 -0.464359 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566916D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360895 5 C s 133 -1.367588 21 H s + 131 -0.991991 20 H s 129 -0.909129 19 H s + 119 0.581187 14 H s 105 -0.514988 12 C s + 123 -0.465148 16 H s 44 0.369100 5 C py + 16 0.340471 2 C px 114 0.325562 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853215D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391591 17 H s 123 1.369244 16 H s + 24 1.303358 3 C s 15 -0.881732 2 C s + 131 -0.863654 20 H s 121 -0.858285 15 H s + 26 -0.660895 3 C py 16 -0.621848 2 C px + 17 -0.550406 2 C py 7 -0.527754 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954123D-01 + MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412752 20 H s 45 -1.028106 5 C pz + 127 0.853136 18 H s 129 -0.837438 19 H s + 33 -0.803010 4 C s 121 -0.789100 15 H s + 6 0.710842 1 C s 133 -0.686664 21 H s + 123 0.586780 16 H s 24 0.533982 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139601D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.931538 18 H s 123 -1.620028 16 H s + 6 1.434117 1 C s 34 -1.363995 4 C px + 16 1.237182 2 C px 33 -0.870968 4 C s + 60 0.732533 7 C s 35 0.599643 4 C py + 51 -0.590254 6 C s 131 -0.577462 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202984D-01 + MO Center= 3.3D-01, 1.8D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.352091 17 H s 26 1.169381 3 C py + 121 -1.144947 15 H s 43 -1.001249 5 C px + 129 -0.975229 19 H s 133 0.967190 21 H s + 7 -0.865553 1 C px 62 0.812685 7 C py + 15 0.799904 2 C s 16 -0.794640 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306646D-01 + MO Center= 7.1D-02, 5.6D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396345 15 H s 129 -1.316362 19 H s + 125 -1.132845 17 H s 43 -1.123384 5 C px + 133 1.087998 21 H s 26 -1.061261 3 C py + 7 1.023144 1 C px 60 0.744078 7 C s + 51 -0.706428 6 C s 52 -0.702699 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513151D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.709905 12 C s 44 1.066421 5 C py + 15 -0.900070 2 C s 114 -0.868579 13 O s + 121 0.801232 15 H s 131 -0.586198 20 H s + 8 0.524617 1 C py 35 0.519973 4 C py + 9 -0.505034 1 C pz 60 0.487624 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717558D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.659081 15 H s 8 0.653167 1 C py + 62 0.653512 7 C py 54 -0.633551 6 C pz + 114 -0.605268 13 O s 24 0.597327 3 C s + 15 -0.574519 2 C s 35 0.531173 4 C py + 96 -0.508917 11 C s 18 -0.461047 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061901D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.194026 12 C s 42 2.001518 5 C s + 44 -1.632964 5 C py 107 -1.491501 12 C py + 45 1.006663 5 C pz 33 0.706534 4 C s + 108 0.705392 12 C pz 96 -0.662946 11 C s + 17 0.540556 2 C py 16 -0.448469 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211925D-01 + MO Center= 4.2D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846442 7 C s 33 -1.767974 4 C s + 24 1.665214 3 C s 26 1.265066 3 C py + 34 1.141863 4 C px 96 1.100708 11 C s + 51 -1.022599 6 C s 69 -1.003106 8 O s + 15 -0.986764 2 C s 17 -0.943115 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292859D-01 + MO Center= -7.7D-01, -3.5D-01, 5.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.124602 11 C s 6 1.582714 1 C s + 60 -1.361070 7 C s 52 1.097989 6 C px + 25 0.886741 3 C px 33 -0.849819 4 C s + 87 -0.763828 10 O s 89 0.760491 10 O py + 62 0.743751 7 C py 15 0.712392 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576839D-01 + MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.877722 11 C s 33 1.705012 4 C s + 6 -1.477284 1 C s 69 -1.334706 8 O s + 25 -1.294531 3 C px 97 -1.046868 11 C px + 34 -1.030294 4 C px 17 0.902307 2 C py + 53 -0.857830 6 C py 78 -0.810216 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848443D-01 + MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.710632 9 O s 60 1.681041 7 C s + 108 1.677927 12 C pz 96 -1.194416 11 C s + 33 -1.113607 4 C s 105 1.095552 12 C s + 42 1.052191 5 C s 107 -1.042201 12 C py + 8 -0.921963 1 C py 16 0.835440 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985375D-01 + MO Center= 1.1D+00, -1.7D+00, -5.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.567327 2 C s 24 -2.276372 3 C s + 35 -2.075958 4 C py 7 1.469128 1 C px + 17 -1.422403 2 C py 6 1.349699 1 C s + 97 -1.276193 11 C px 52 -1.265731 6 C px + 33 -1.081597 4 C s 69 -0.896874 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989190D-01 + MO Center= 9.3D-02, -7.4D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.005597 6 C py 8 1.910868 1 C py + 60 -1.615716 7 C s 108 1.521556 12 C pz + 24 1.394563 3 C s 78 -1.193789 9 O s + 51 -1.149033 6 C s 114 1.104712 13 O s + 6 1.076986 1 C s 97 -1.022509 11 C px + + Vector 69 Occ=0.000000D+00 E= 5.390065D-01 + MO Center= 2.9D-01, 2.4D-01, -4.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592071 7 C s 51 2.251974 6 C s + 17 -1.561767 2 C py 108 1.441539 12 C pz + 98 1.381747 11 C py 6 -1.316872 1 C s + 116 1.139782 13 O py 8 -1.122483 1 C py + 53 -1.065645 6 C py 107 1.054618 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01812583 y = -0.01528981 z = 0.08675952 + + moments of inertia (a.u.) + ------------------ + 2437.351457946056 66.564038548112 47.821345168305 + 66.564038548112 1557.337367013037 -53.058966194707 + 47.821345168305 -53.058966194707 3620.726145478163 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.768264 0.000000 2.078587 + 1 0 1 0 0.245983 0.000000 1.197046 + 1 0 0 1 -0.888221 0.000000 6.352344 + + 2 2 0 0 -53.283972 0.000000 737.075317 + 2 1 1 0 -7.385999 0.000000 -47.575107 + 2 1 0 1 -0.202409 0.000000 -28.336338 + 2 0 2 0 -44.821239 0.000000 1260.209065 + 2 0 1 1 -3.596855 0.000000 14.575665 + 2 0 0 2 -62.319490 0.000000 98.700561 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-2.8D-06 hess= 6.9D-07 energy= -644.675699 mode=downhill + new step= 2.03 predicted energy= -644.675700 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32922235 -2.30265625 0.18190836 + 2 C 6.0000 1.96924585 -0.86342924 -0.34196349 + 3 C 6.0000 0.88918576 -2.95260239 0.14501704 + 4 C 6.0000 2.04257672 -2.22798224 -0.12082932 + 5 C 6.0000 0.43110900 3.44687821 -0.30289772 + 6 C 6.0000 -0.42602370 -0.92849647 -0.04369742 + 7 C 6.0000 0.74623770 -0.22028142 -0.30049045 + 8 O 8.0000 -2.78420350 -1.01476735 0.23625069 + 9 O 8.0000 0.49597103 1.86955731 1.52130973 + 10 O 8.0000 -1.88403710 0.96952983 -0.21697974 + 11 C 6.0000 -1.78608362 -0.35765158 0.01051326 + 12 C 6.0000 0.54367169 2.11127196 0.34159042 + 13 O 8.0000 0.75313460 1.13668025 -0.59768533 + 14 H 1.0000 -2.78343465 1.28204359 -0.15061648 + 15 H 1.0000 -1.23122538 -2.84390539 0.38134361 + 16 H 1.0000 2.84479478 -0.28423735 -0.55140608 + 17 H 1.0000 0.93906434 -4.00865916 0.31952816 + 18 H 1.0000 2.99470739 -2.72015132 -0.15411538 + 19 H 1.0000 -0.40341731 3.44050661 -0.99001497 + 20 H 1.0000 0.28677028 4.20324345 0.45159002 + 21 H 1.0000 1.32678656 3.65933787 -0.87127070 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.6502809240 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0884280036 1.2216738012 6.4120389508 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 656.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 656.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756646118 1.64D-02 2.63D-03 563.6 + 2 -644.6756998047 3.82D-04 6.91D-05 565.5 + 3 -644.6756998130 4.78D-06 1.34D-06 567.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675699813017 + One-electron energy = -2442.087199955362 + Two-electron energy = 1010.761219218330 + Nuclear repulsion energy = 786.650280924016 + + Time for solution = 12.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6203 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8373 + 25 -0.8045 + 26 -0.7345 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6751 + 31 -0.6682 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5766 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498233D+00 + MO Center= -1.3D+00, 5.2D-01, 5.6D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324843 10 O s 83 0.287398 10 O s + 114 0.228958 13 O s 92 0.206711 11 C s + 65 0.201183 8 O s 69 0.196029 8 O s + 110 0.178294 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487540D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337491 13 O s 110 0.280374 13 O s + 78 0.213238 9 O s 74 0.206788 9 O s + 101 0.199618 12 C s 87 -0.198151 10 O s + 83 -0.173782 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391531D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371950 9 O s 114 -0.371896 13 O s + 74 0.353275 9 O s 110 -0.271576 13 O s + 104 0.212406 12 C pz 73 -0.161726 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382701D+00 + MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395673 8 O s 87 -0.380394 10 O s + 65 0.344589 8 O s 83 -0.300679 10 O s + 94 -0.180346 11 C py 64 -0.159934 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191561D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202196 6 C s 2 0.183071 1 C s + 56 0.176264 7 C s 11 0.170695 2 C s + 29 0.170359 4 C s 20 0.169223 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073262D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236674 4 C s 47 -0.236918 6 C s + 33 0.159445 4 C s 20 0.157519 3 C s + 51 -0.155733 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064556D+00 + MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200532 1 C s 11 -0.188000 2 C s + 38 0.181616 5 C s 42 0.174529 5 C s + 56 -0.162663 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022180D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269245 5 C s 42 0.267779 5 C s + 20 -0.171904 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258033D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218963 11 C s 29 0.188603 4 C s + 85 -0.162175 10 O py 33 0.159166 4 C s + 84 0.153824 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775332D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244214 13 O py 20 -0.171186 3 C s + 116 0.153561 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.372641D-01 + MO Center= -5.3D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215725 7 C px 85 -0.205809 10 O py + 48 -0.160720 6 C px 92 0.156022 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044955D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187861 13 O py 58 0.181092 7 C py + 85 0.180948 10 O py 94 -0.165023 11 C py + 101 -0.153578 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344537D-01 + MO Center= -2.9D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.206018 11 C py 85 0.197696 10 O py + 13 0.170319 2 C py 22 -0.167221 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.188190D-01 + MO Center= -7.9D-01, -3.2D-01, -6.8D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270547 8 O s 84 0.239722 10 O px + 111 -0.185209 13 O px 66 -0.167238 8 O px + 67 -0.157318 8 O py 88 0.153781 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994167D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243345 9 O py 103 0.226553 12 C py + 78 -0.210416 9 O s 77 -0.204120 9 O pz + 41 0.183315 5 C pz 101 0.177964 12 C s + 105 0.173890 12 C s 42 -0.166533 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937066D-01 + MO Center= 2.7D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288680 13 O pz 103 -0.186550 12 C py + 117 0.186937 13 O pz 78 -0.181686 9 O s + 77 -0.180257 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750887D-01 + MO Center= -2.2D-02, -3.8D-01, 5.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202657 10 O px 57 0.179695 7 C px + 111 0.157969 13 O px 67 -0.153787 8 O py + 69 0.153207 8 O s 22 0.151764 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681520D-01 + MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209346 8 O px 31 0.171339 4 C py + 111 -0.171603 13 O px 30 -0.162583 4 C px + 22 0.158390 3 C py 51 -0.155323 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479319D-01 + MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399158 10 O pz 90 0.278505 10 O pz + 95 0.272563 11 C pz 68 0.227315 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360981D-01 + MO Center= 2.5D-01, 5.9D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207712 1 C px 12 0.207002 2 C px + 39 0.169682 5 C px 57 -0.151825 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258020D-01 + MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244877 1 C py 13 0.200299 2 C py + 12 0.190119 2 C px 49 -0.186816 6 C py + 122 0.181051 16 H s 120 -0.156165 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914080D-01 + MO Center= -8.9D-01, -4.8D-02, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287211 10 O px 66 0.263006 8 O px + 88 0.185254 10 O px 93 -0.184081 11 C px + 70 0.168775 8 O px 85 0.167909 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853584D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298121 9 O pz 41 0.269954 5 C pz + 113 0.254823 13 O pz 104 -0.217078 12 C pz + 117 0.191222 13 O pz 81 0.180195 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766232D-01 + MO Center= 2.9D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266415 5 C py 41 0.237233 5 C pz + 130 0.235531 20 H s 22 -0.174184 3 C py + 131 0.170988 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620464D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301527 13 O px 39 0.281269 5 C px + 115 -0.216703 13 O px 21 0.198565 3 C px + 30 -0.184351 4 C px 43 0.171986 5 C px + 3 -0.165584 1 C px 128 -0.161883 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385485D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221654 4 C py 22 -0.204685 3 C py + 4 0.188775 1 C py 13 -0.186930 2 C py + 124 0.162874 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223655D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226555 9 O px 30 -0.205756 4 C px + 57 -0.203693 7 C px 3 -0.190254 1 C px + 21 0.190034 3 C px 12 0.163700 2 C px + 79 0.160204 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195942D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217564 13 O pz 86 0.198944 10 O pz + 5 -0.179888 1 C pz 117 0.173751 13 O pz + 32 -0.169074 4 C pz 90 0.162184 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873290D-01 + MO Center= -1.5D+00, -1.6D-01, 8.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.392991 8 O pz 86 -0.316640 10 O pz + 72 0.301226 8 O pz 90 -0.277408 10 O pz + 111 -0.171177 13 O px 95 0.155798 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715758D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308972 9 O px 111 0.309042 13 O px + 67 0.300878 8 O py 115 0.263068 13 O px + 79 -0.238654 9 O px 71 0.216724 8 O py + 86 -0.189946 10 O pz 51 0.175033 6 C s + 90 -0.161213 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640037D-01 + MO Center= -1.2D+00, -1.3D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353451 8 O py 66 -0.268965 8 O px + 71 0.255030 8 O py 52 -0.243457 6 C px + 75 0.226013 9 O px 85 0.184857 10 O py + 89 0.185711 10 O py 70 -0.183209 8 O px + 48 -0.174618 6 C px 79 0.171723 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543485D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526416 9 O py 80 0.380296 9 O py + 114 0.186675 13 O s 117 0.182468 13 O pz + 113 0.176968 13 O pz 40 0.158024 5 C py + 42 -0.152831 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657010D-01 + MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322014 6 C pz 54 0.290247 6 C pz + 32 -0.283706 4 C pz 36 -0.234679 4 C pz + 14 -0.213567 2 C pz 5 0.183640 1 C pz + 18 -0.175868 2 C pz 68 -0.171461 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537041D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295654 3 C pz 59 -0.294356 7 C pz + 27 0.252493 3 C pz 14 -0.241730 2 C pz + 5 0.228898 1 C pz 63 -0.216594 7 C pz + 18 -0.208124 2 C pz 9 0.193074 1 C pz + 113 0.151858 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427643D-02 + MO Center= -8.8D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426071 4 C pz 54 0.379105 6 C pz + 9 -0.311252 1 C pz 63 -0.278104 7 C pz + 72 -0.266286 8 O pz 99 0.267243 11 C pz + 95 0.265742 11 C pz 32 0.264097 4 C pz + 50 0.216938 6 C pz 68 -0.214700 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278422D-01 + MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501804 1 C pz 18 0.488038 2 C pz + 27 -0.477866 3 C pz 63 -0.457801 7 C pz + 59 -0.303639 7 C pz 5 0.271563 1 C pz + 14 0.263625 2 C pz 23 -0.254138 3 C pz + 105 0.150675 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698549D-01 + MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576372 12 C px 129 0.541723 19 H s + 102 0.484845 12 C px 133 -0.487107 21 H s + 79 -0.450169 9 O px 75 -0.336426 9 O px + 43 0.313032 5 C px 61 -0.286700 7 C px + 15 0.266188 2 C s 51 -0.249448 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117299D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384177 14 H s 87 -0.855482 10 O s + 42 -0.667261 5 C s 129 0.545643 19 H s + 96 0.494715 11 C s 52 0.472056 6 C px + 88 0.452674 10 O px 60 -0.436048 7 C s + 133 0.367228 21 H s 33 -0.333967 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.198895D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.599260 11 C pz 36 -0.529449 4 C pz + 95 0.429993 11 C pz 27 0.394827 3 C pz + 18 0.370928 2 C pz 72 -0.366353 8 O pz + 54 -0.334488 6 C pz 68 -0.250303 8 O pz + 32 -0.225065 4 C pz 90 -0.217085 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333461D-01 + MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198571 18 H s 33 -1.003267 4 C s + 125 0.965651 17 H s 123 0.911479 16 H s + 24 -0.834243 3 C s 15 -0.604708 2 C s + 42 0.601454 5 C s 121 0.548651 15 H s + 34 -0.498298 4 C px 6 -0.464455 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.567725D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360984 5 C s 133 -1.365991 21 H s + 131 -0.993411 20 H s 129 -0.909675 19 H s + 119 0.582285 14 H s 105 -0.513963 12 C s + 123 -0.464637 16 H s 44 0.369240 5 C py + 16 0.339641 2 C px 114 0.325690 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853268D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.391237 17 H s 123 1.368294 16 H s + 24 1.302579 3 C s 15 -0.881249 2 C s + 131 -0.864717 20 H s 121 -0.857575 15 H s + 26 -0.660852 3 C py 16 -0.621324 2 C px + 17 -0.549820 2 C py 7 -0.527356 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954415D-01 + MO Center= 5.6D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413532 20 H s 45 -1.027468 5 C pz + 127 0.854239 18 H s 129 -0.828886 19 H s + 33 -0.803152 4 C s 121 -0.788997 15 H s + 6 0.711209 1 C s 133 -0.695025 21 H s + 123 0.587449 16 H s 24 0.535560 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139585D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.928527 18 H s 123 -1.619911 16 H s + 6 1.434110 1 C s 34 -1.360792 4 C px + 16 1.234008 2 C px 33 -0.870988 4 C s + 60 0.729911 7 C s 35 0.598299 4 C py + 51 -0.589710 6 C s 131 -0.580817 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203093D-01 + MO Center= 3.3D-01, 1.5D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.359494 17 H s 26 1.177865 3 C py + 121 -1.148375 15 H s 43 -0.997822 5 C px + 129 -0.977845 19 H s 133 0.961652 21 H s + 7 -0.870859 1 C px 62 0.821372 7 C py + 16 -0.805937 2 C px 15 0.798544 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.307118D-01 + MO Center= 6.5D-02, 5.8D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.392528 15 H s 129 -1.322735 19 H s + 43 -1.126995 5 C px 125 -1.126063 17 H s + 133 1.088902 21 H s 26 -1.054813 3 C py + 7 1.019482 1 C px 60 0.742015 7 C s + 51 -0.702842 6 C s 52 -0.699800 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513586D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.714810 12 C s 44 1.069428 5 C py + 15 -0.897943 2 C s 114 -0.870366 13 O s + 121 0.797096 15 H s 131 -0.587562 20 H s + 8 0.523150 1 C py 35 0.519753 4 C py + 9 -0.503825 1 C pz 60 0.489083 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.716259D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.663714 15 H s 8 0.654094 1 C py + 62 0.654594 7 C py 54 -0.633473 6 C pz + 114 -0.603920 13 O s 24 0.598437 3 C s + 15 -0.575694 2 C s 35 0.532041 4 C py + 96 -0.507274 11 C s 18 -0.460387 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062422D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 -2.194855 12 C s 42 1.999575 5 C s + 44 -1.631222 5 C py 107 -1.490671 12 C py + 45 1.008449 5 C pz 33 0.707671 4 C s + 108 0.702181 12 C pz 96 -0.666264 11 C s + 17 0.540930 2 C py 16 -0.444772 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211858D-01 + MO Center= 4.2D-01, -1.2D+00, -6.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845818 7 C s 33 -1.768751 4 C s + 24 1.665010 3 C s 26 1.264679 3 C py + 34 1.142124 4 C px 96 1.105234 11 C s + 51 -1.023078 6 C s 69 -1.004546 8 O s + 15 -0.987080 2 C s 17 -0.943699 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.291875D-01 + MO Center= -7.7D-01, -3.5D-01, 5.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.121051 11 C s 6 1.579979 1 C s + 60 -1.365807 7 C s 52 1.098536 6 C px + 25 0.883536 3 C px 33 -0.841871 4 C s + 87 -0.763496 10 O s 89 0.760014 10 O py + 62 0.743985 7 C py 15 0.712413 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576403D-01 + MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.874351 11 C s 33 1.706839 4 C s + 6 -1.479904 1 C s 69 -1.332723 8 O s + 25 -1.296260 3 C px 97 -1.044907 11 C px + 34 -1.030946 4 C px 17 0.902606 2 C py + 53 -0.858645 6 C py 78 -0.812006 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848912D-01 + MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.707029 9 O s 60 1.681973 7 C s + 108 1.673692 12 C pz 96 -1.191451 11 C s + 33 -1.112071 4 C s 105 1.093499 12 C s + 42 1.051607 5 C s 107 -1.043086 12 C py + 8 -0.927884 1 C py 16 0.837477 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985306D-01 + MO Center= 1.0D+00, -1.7D+00, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.632249 2 C s 24 -2.147843 3 C s + 35 -2.074690 4 C py 6 1.434754 1 C s + 7 1.409649 1 C px 17 -1.380356 2 C py + 97 -1.359635 11 C px 52 -1.302009 6 C px + 33 -1.079763 4 C s 69 -0.945745 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989407D-01 + MO Center= 1.4D-01, -3.4D-02, 2.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.955586 6 C py 8 1.879112 1 C py + 60 -1.636907 7 C s 24 1.585712 3 C s + 108 1.556862 12 C pz 78 -1.218786 9 O s + 114 1.145994 13 O s 51 -1.127046 6 C s + 6 0.954743 1 C s 97 -0.904281 11 C px + + Vector 69 Occ=0.000000D+00 E= 5.389857D-01 + MO Center= 2.9D-01, 2.4D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.591885 7 C s 51 2.254808 6 C s + 17 -1.562755 2 C py 108 1.439042 12 C pz + 98 1.382457 11 C py 6 -1.317233 1 C s + 116 1.139126 13 O py 8 -1.123586 1 C py + 53 -1.064187 6 C py 107 1.054529 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01800327 y = -0.01499815 z = 0.08747512 + + moments of inertia (a.u.) + ------------------ + 2437.274941663289 68.094988115779 48.943689060631 + 68.094988115779 1556.603959078549 -52.609345382488 + 48.943689060631 -52.609345382488 3619.702006800381 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.768932 0.000000 2.088428 + 1 0 1 0 0.245160 0.000000 1.221674 + 1 0 0 1 -0.892120 0.000000 6.412039 + + 2 2 0 0 -53.279373 0.000000 736.647398 + 2 1 1 0 -7.373913 0.000000 -48.371411 + 2 1 0 1 -0.155483 0.000000 -28.878137 + 2 0 2 0 -44.810001 0.000000 1260.125097 + 2 0 1 1 -3.575978 0.000000 14.370222 + 2 0 0 2 -62.331187 0.000000 98.760130 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622140 -4.351389 0.343757 0.000118 0.000199 0.000266 + 2 C 3.721335 -1.631645 -0.646217 0.000064 0.000175 0.000023 + 3 C 1.680317 -5.579609 0.274042 0.000056 -0.000199 0.000013 + 4 C 3.859910 -4.210276 -0.228334 -0.000015 -0.000179 -0.000078 + 5 C 0.814678 6.513655 -0.572394 0.000098 -0.000113 -0.000343 + 6 C -0.805068 -1.754604 -0.082576 0.000154 -0.000042 -0.000123 + 7 C 1.410185 -0.416272 -0.567845 -0.000056 0.000202 0.000101 + 8 O -5.261382 -1.917632 0.446449 -0.000370 -0.000400 0.000122 + 9 O 0.937249 3.532951 2.874859 0.000129 -0.000006 0.000126 + 10 O -3.560314 1.832146 -0.410032 -0.000146 0.000440 0.000041 + 11 C -3.375209 -0.675863 0.019867 0.000149 0.000198 -0.000109 + 12 C 1.027391 3.989725 0.645512 -0.000245 -0.000088 -0.000153 + 13 O 1.423218 2.148014 -1.129461 -0.000037 -0.000116 -0.000069 + 14 H -5.259929 2.422711 -0.284624 0.000280 -0.000109 -0.000036 + 15 H -2.326679 -5.374202 0.720635 -0.000081 -0.000027 -0.000107 + 16 H 5.375883 -0.537131 -1.042006 -0.000040 0.000003 0.000023 + 17 H 1.774574 -7.575267 0.603821 -0.000005 -0.000001 -0.000031 + 18 H 5.659176 -5.140341 -0.291236 -0.000004 0.000008 0.000010 + 19 H -0.762348 6.501615 -1.870857 0.000054 0.000032 0.000078 + 20 H 0.541917 7.942978 0.853381 -0.000067 0.000027 0.000121 + 21 H 2.507263 6.915146 -1.646463 -0.000036 -0.000003 0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.12 | + ---------------------------------------- + | WALL | 0.07 | 13.12 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -644.67569981 -2.9D-06 0.00054 0.00009 0.00594 0.02391 684.9 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38142 0.00011 + 2 Stretch 1 6 1.39592 0.00002 + 3 Stretch 1 15 1.07067 0.00006 + 4 Stretch 2 4 1.38430 0.00019 + 5 Stretch 2 7 1.38243 0.00004 + 6 Stretch 2 16 1.07047 -0.00004 + 7 Stretch 3 4 1.38783 0.00000 + 8 Stretch 3 17 1.07154 -0.00000 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48724 -0.00005 + 11 Stretch 5 19 1.08102 -0.00009 + 12 Stretch 5 20 1.07804 0.00011 + 13 Stretch 5 21 1.08186 -0.00010 + 14 Stretch 6 7 1.39345 -0.00015 + 15 Stretch 6 11 1.47600 0.00013 + 16 Stretch 7 13 1.38914 -0.00024 + 17 Stretch 8 11 1.21614 0.00054 + 18 Stretch 9 12 1.20517 0.00012 + 19 Stretch 10 11 1.35010 0.00031 + 20 Stretch 10 14 0.95446 -0.00030 + 21 Stretch 12 13 1.36965 -0.00013 + 22 Bend 1 3 4 119.50301 -0.00008 + 23 Bend 1 3 17 120.02653 0.00004 + 24 Bend 1 6 7 118.14919 0.00006 + 25 Bend 1 6 11 116.02016 0.00005 + 26 Bend 2 4 3 120.08299 -0.00004 + 27 Bend 2 4 18 119.63691 0.00002 + 28 Bend 2 7 6 120.88577 0.00005 + 29 Bend 2 7 13 116.33651 0.00008 + 30 Bend 3 1 6 121.33271 0.00005 + 31 Bend 3 1 15 120.67607 -0.00001 + 32 Bend 3 4 18 120.27998 0.00002 + 33 Bend 4 2 7 120.04411 -0.00003 + 34 Bend 4 2 16 121.41753 0.00003 + 35 Bend 4 3 17 120.47041 0.00004 + 36 Bend 5 12 9 126.96403 -0.00001 + 37 Bend 5 12 13 110.69606 0.00002 + 38 Bend 6 1 15 117.99067 -0.00004 + 39 Bend 6 7 13 122.68868 -0.00013 + 40 Bend 6 11 8 123.64904 -0.00004 + 41 Bend 6 11 10 116.15835 -0.00008 + 42 Bend 7 2 16 118.53782 0.00000 + 43 Bend 7 6 11 125.83043 -0.00011 + 44 Bend 7 13 12 123.20271 -0.00014 + 45 Bend 8 11 10 120.19126 0.00012 + 46 Bend 9 12 13 122.31905 -0.00001 + 47 Bend 11 10 14 112.24210 -0.00001 + 48 Bend 12 5 19 109.18245 0.00003 + 49 Bend 12 5 20 109.68968 -0.00006 + 50 Bend 12 5 21 109.96007 -0.00000 + 51 Bend 19 5 20 110.21996 -0.00000 + 52 Bend 19 5 21 107.83943 0.00002 + 53 Bend 20 5 21 109.92259 0.00002 + 54 Torsion 1 3 4 2 0.23770 -0.00000 + 55 Torsion 1 3 4 18 -179.89434 -0.00001 + 56 Torsion 1 6 7 2 0.55112 0.00000 + 57 Torsion 1 6 7 13 176.99313 -0.00002 + 58 Torsion 1 6 11 8 0.04407 -0.00001 + 59 Torsion 1 6 11 10 -179.53222 -0.00004 + 60 Torsion 2 4 3 17 -179.84729 -0.00001 + 61 Torsion 2 7 6 11 -179.26966 -0.00001 + 62 Torsion 2 7 13 12 -108.98627 -0.00004 + 63 Torsion 3 1 6 7 -0.41710 -0.00002 + 64 Torsion 3 1 6 11 179.42120 -0.00001 + 65 Torsion 3 4 2 7 -0.10470 -0.00002 + 66 Torsion 3 4 2 16 -179.83295 0.00000 + 67 Torsion 4 2 7 6 -0.29824 0.00002 + 68 Torsion 4 2 7 13 -176.95722 0.00004 + 69 Torsion 4 3 1 6 0.02846 0.00002 + 70 Torsion 4 3 1 15 179.75134 -0.00003 + 71 Torsion 5 12 13 7 -172.50018 -0.00001 + 72 Torsion 6 1 3 17 -179.88693 0.00003 + 73 Torsion 6 7 2 16 179.43778 0.00000 + 74 Torsion 6 7 13 12 74.42062 -0.00002 + 75 Torsion 6 11 10 14 -178.80615 0.00001 + 76 Torsion 7 2 4 18 -179.97351 -0.00001 + 77 Torsion 7 6 1 15 179.85281 0.00003 + 78 Torsion 7 6 11 8 179.86822 -0.00000 + 79 Torsion 7 6 11 10 0.29193 -0.00003 + 80 Torsion 7 13 12 9 9.05383 0.00002 + 81 Torsion 8 11 10 14 1.60192 -0.00002 + 82 Torsion 9 12 5 19 -121.37336 -0.00001 + 83 Torsion 9 12 5 20 -0.49871 -0.00004 + 84 Torsion 9 12 5 21 120.49899 -0.00006 + 85 Torsion 11 6 1 15 -0.30889 0.00004 + 86 Torsion 11 6 7 13 -2.82764 -0.00003 + 87 Torsion 13 7 2 16 2.77880 0.00002 + 88 Torsion 13 12 5 19 60.27027 0.00002 + 89 Torsion 13 12 5 20 -178.85508 -0.00000 + 90 Torsion 13 12 5 21 -57.85738 -0.00002 + 91 Torsion 15 1 3 17 -0.16405 -0.00002 + 92 Torsion 16 2 4 18 0.29824 0.00001 + 93 Torsion 17 3 4 18 0.02067 -0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 685.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 685.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.241D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756587917 1.82D-02 2.80D-03 590.2 + 2 -644.6757020367 3.95D-04 6.92D-05 592.5 + 3 -644.6757020465 6.37D-06 1.93D-06 594.7 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675702046464 + One-electron energy = -2442.154605375057 + Two-electron energy = 1010.794901078090 + Nuclear repulsion energy = 786.684002250503 + + Time for solution = 13.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6204 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4150 + 7 -11.3416 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8373 + 25 -0.8045 + 26 -0.7344 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6750 + 31 -0.6682 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2200 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498243D+00 + MO Center= -1.4D+00, 5.1D-01, 2.6D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324892 10 O s 83 0.287430 10 O s + 114 0.228527 13 O s 92 0.206923 11 C s + 65 0.201508 8 O s 69 0.196364 8 O s + 110 0.177938 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487534D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337676 13 O s 110 0.280535 13 O s + 78 0.213446 9 O s 74 0.206980 9 O s + 101 0.199771 12 C s 87 -0.197655 10 O s + 83 -0.173343 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391554D+00 + MO Center= 5.5D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371905 9 O s 114 -0.372014 13 O s + 74 0.353226 9 O s 110 -0.271675 13 O s + 104 0.212357 12 C pz 73 -0.161705 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382714D+00 + MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395502 8 O s 87 -0.380678 10 O s + 65 0.344451 8 O s 83 -0.300888 10 O s + 94 -0.180194 11 C py 64 -0.159871 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191569D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202190 6 C s 2 0.183065 1 C s + 56 0.176268 7 C s 11 0.170707 2 C s + 29 0.170369 4 C s 20 0.169221 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073262D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236700 4 C s 47 -0.236986 6 C s + 33 0.159452 4 C s 20 0.157428 3 C s + 51 -0.155684 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064571D+00 + MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200517 1 C s 11 -0.187934 2 C s + 38 0.181613 5 C s 42 0.174543 5 C s + 56 -0.162737 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022180D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269265 5 C s 42 0.267811 5 C s + 20 -0.171900 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258044D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218859 11 C s 29 0.188627 4 C s + 85 -0.161966 10 O py 33 0.159201 4 C s + 84 0.153717 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775060D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244128 13 O py 20 -0.171219 3 C s + 116 0.153539 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.372703D-01 + MO Center= -5.2D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215734 7 C px 85 -0.205468 10 O py + 48 -0.161050 6 C px 92 0.156026 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044910D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187719 13 O py 58 0.181003 7 C py + 85 0.181186 10 O py 94 -0.165177 11 C py + 101 -0.153494 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344255D-01 + MO Center= -2.9D-02, -7.8D-01, 6.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205822 11 C py 85 0.197646 10 O py + 13 0.170274 2 C py 22 -0.167292 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.188083D-01 + MO Center= -7.9D-01, -3.2D-01, 7.1D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270447 8 O s 84 0.239505 10 O px + 111 -0.185395 13 O px 66 -0.167232 8 O px + 67 -0.156816 8 O py 88 0.153649 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994261D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243319 9 O py 103 0.226371 12 C py + 78 -0.210548 9 O s 77 -0.204259 9 O pz + 41 0.183247 5 C pz 101 0.177940 12 C s + 105 0.173807 12 C s 42 -0.166404 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937254D-01 + MO Center= 2.6D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288474 13 O pz 103 -0.186409 12 C py + 117 0.186778 13 O pz 78 -0.181422 9 O s + 77 -0.179835 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750438D-01 + MO Center= -2.1D-02, -3.8D-01, 5.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202179 10 O px 57 0.179501 7 C px + 111 0.157708 13 O px 67 -0.153646 8 O py + 69 0.153108 8 O s 22 0.151569 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681790D-01 + MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209460 8 O px 31 0.171232 4 C py + 111 -0.171660 13 O px 30 -0.162527 4 C px + 22 0.158444 3 C py 51 -0.155391 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479412D-01 + MO Center= -1.6D+00, 2.4D-01, -1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398665 10 O pz 90 0.278166 10 O pz + 95 0.271980 11 C pz 68 0.227082 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360945D-01 + MO Center= 2.5D-01, 6.0D-02, -3.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207753 1 C px 12 0.206965 2 C px + 39 0.169488 5 C px 57 -0.151698 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258121D-01 + MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244804 1 C py 13 0.200218 2 C py + 12 0.190145 2 C px 49 -0.186792 6 C py + 122 0.181044 16 H s 120 -0.156180 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913940D-01 + MO Center= -8.9D-01, -5.0D-02, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287347 10 O px 66 0.263055 8 O px + 88 0.185335 10 O px 93 -0.184071 11 C px + 70 0.168782 8 O px 85 0.167501 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853665D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297920 9 O pz 41 0.269579 5 C pz + 113 0.254874 13 O pz 104 -0.216974 12 C pz + 117 0.191235 13 O pz 81 0.180099 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766308D-01 + MO Center= 2.9D-01, 1.8D+00, -7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266458 5 C py 41 0.237282 5 C pz + 130 0.235701 20 H s 22 -0.174162 3 C py + 131 0.171127 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620363D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301644 13 O px 39 0.281274 5 C px + 115 -0.216810 13 O px 21 0.198281 3 C px + 30 -0.184268 4 C px 43 0.172030 5 C px + 3 -0.165108 1 C px 128 -0.162494 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385739D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221585 4 C py 22 -0.204918 3 C py + 4 0.188939 1 C py 13 -0.186988 2 C py + 124 0.163006 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223692D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226557 9 O px 30 -0.205747 4 C px + 57 -0.203598 7 C px 3 -0.190240 1 C px + 21 0.189812 3 C px 12 0.163501 2 C px + 79 0.160199 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195847D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217582 13 O pz 86 0.198779 10 O pz + 5 -0.179937 1 C pz 117 0.173760 13 O pz + 32 -0.169107 4 C pz 90 0.162016 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873497D-01 + MO Center= -1.5D+00, -1.6D-01, 9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.392656 8 O pz 86 -0.316028 10 O pz + 72 0.300934 8 O pz 90 -0.276863 10 O pz + 111 -0.171995 13 O px 95 0.155487 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715894D-01 + MO Center= -6.1D-01, 4.7D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.309682 9 O px 111 0.309089 13 O px + 67 0.300106 8 O py 115 0.263156 13 O px + 79 -0.239144 9 O px 71 0.216173 8 O py + 86 -0.191099 10 O pz 51 0.174656 6 C s + 90 -0.162288 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640183D-01 + MO Center= -1.2D+00, -1.7D-02, 3.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354015 8 O py 66 -0.269509 8 O px + 71 0.255421 8 O py 52 -0.243392 6 C px + 75 0.224723 9 O px 85 0.185409 10 O py + 89 0.186220 10 O py 70 -0.183569 8 O px + 48 -0.174541 6 C px 79 0.170751 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543532D-01 + MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526160 9 O py 80 0.380119 9 O py + 114 0.186603 13 O s 117 0.182088 13 O pz + 113 0.176561 13 O pz 40 0.157976 5 C py + 42 -0.152749 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656995D-01 + MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321960 6 C pz 54 0.290002 6 C pz + 32 -0.283624 4 C pz 36 -0.234595 4 C pz + 14 -0.213800 2 C pz 5 0.183886 1 C pz + 18 -0.176054 2 C pz 68 -0.171259 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536800D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294382 7 C pz + 27 0.252533 3 C pz 14 -0.241519 2 C pz + 5 0.228658 1 C pz 63 -0.216617 7 C pz + 18 -0.207987 2 C pz 9 0.192912 1 C pz + 113 0.152053 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429588D-02 + MO Center= -8.7D-02, -1.2D+00, -3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426115 4 C pz 54 0.378744 6 C pz + 9 -0.311418 1 C pz 63 -0.278455 7 C pz + 72 -0.265930 8 O pz 99 0.267071 11 C pz + 32 0.264075 4 C pz 95 0.265390 11 C pz + 50 0.217028 6 C pz 68 -0.214424 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278248D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501684 1 C pz 18 0.488064 2 C pz + 27 -0.477507 3 C pz 63 -0.457471 7 C pz + 59 -0.303442 7 C pz 5 0.271514 1 C pz + 14 0.263619 2 C pz 23 -0.253945 3 C pz + 105 0.150678 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698713D-01 + MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576083 12 C px 129 0.544221 19 H s + 102 0.484382 12 C px 133 -0.484298 21 H s + 79 -0.449888 9 O px 75 -0.336134 9 O px + 43 0.312731 5 C px 61 -0.285909 7 C px + 15 0.266347 2 C s 51 -0.249515 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116702D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.383658 14 H s 87 -0.854887 10 O s + 42 -0.666676 5 C s 129 0.545169 19 H s + 96 0.494648 11 C s 52 0.472514 6 C px + 88 0.452147 10 O px 60 -0.436378 7 C s + 133 0.367810 21 H s 33 -0.333110 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199513D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.598325 11 C pz 36 -0.529123 4 C pz + 95 0.429601 11 C pz 27 0.394850 3 C pz + 18 0.370464 2 C pz 72 -0.366077 8 O pz + 54 -0.334086 6 C pz 68 -0.250064 8 O pz + 32 -0.224944 4 C pz 90 -0.216452 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333387D-01 + MO Center= 1.6D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198862 18 H s 33 -1.003694 4 C s + 125 0.965733 17 H s 123 0.911737 16 H s + 24 -0.834277 3 C s 15 -0.604408 2 C s + 42 0.600454 5 C s 121 0.548767 15 H s + 34 -0.498103 4 C px 6 -0.464536 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568169D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361329 5 C s 133 -1.364987 21 H s + 131 -0.993870 20 H s 129 -0.911162 19 H s + 119 0.582193 14 H s 105 -0.513337 12 C s + 123 -0.464094 16 H s 44 0.368877 5 C py + 16 0.338823 2 C px 114 0.325716 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853223D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.390791 17 H s 123 1.367401 16 H s + 24 1.302107 3 C s 15 -0.879965 2 C s + 131 -0.865437 20 H s 121 -0.857595 15 H s + 26 -0.660513 3 C py 16 -0.621060 2 C px + 17 -0.549434 2 C py 7 -0.527293 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954583D-01 + MO Center= 5.6D-01, 1.6D+00, -5.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413745 20 H s 45 -1.026517 5 C pz + 127 0.855604 18 H s 129 -0.820638 19 H s + 33 -0.803956 4 C s 121 -0.789846 15 H s + 6 0.711777 1 C s 133 -0.701697 21 H s + 123 0.588205 16 H s 24 0.536817 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139687D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.925135 18 H s 123 -1.619541 16 H s + 6 1.434297 1 C s 34 -1.357468 4 C px + 16 1.230443 2 C px 33 -0.870497 4 C s + 60 0.726575 7 C s 35 0.596862 4 C py + 51 -0.588922 6 C s 131 -0.585275 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202940D-01 + MO Center= 3.3D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.363348 17 H s 26 1.183034 3 C py + 121 -1.145936 15 H s 43 -0.997102 5 C px + 129 -0.982580 19 H s 133 0.959309 21 H s + 7 -0.872088 1 C px 62 0.827418 7 C py + 16 -0.814871 2 C px 15 0.795552 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.307505D-01 + MO Center= 5.7D-02, 5.9D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.392784 15 H s 129 -1.325564 19 H s + 43 -1.127313 5 C px 125 -1.123809 17 H s + 133 1.086613 21 H s 26 -1.052149 3 C py + 7 1.018389 1 C px 60 0.742076 7 C s + 51 -0.700458 6 C s 52 -0.698344 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513271D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715151 12 C s 44 1.070605 5 C py + 15 -0.898868 2 C s 114 -0.870779 13 O s + 121 0.797084 15 H s 131 -0.591070 20 H s + 8 0.523175 1 C py 35 0.520183 4 C py + 9 -0.503546 1 C pz 60 0.491188 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.716767D-01 + MO Center= 3.7D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.663479 15 H s 8 0.653975 1 C py + 62 0.656653 7 C py 54 -0.634477 6 C pz + 114 -0.603873 13 O s 24 0.598579 3 C s + 15 -0.574755 2 C s 35 0.531661 4 C py + 96 -0.504468 11 C s 18 -0.459977 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062431D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.199836 12 C s 42 -1.998823 5 C s + 44 1.631015 5 C py 107 1.489763 12 C py + 45 -1.010525 5 C pz 33 -0.704420 4 C s + 108 -0.699043 12 C pz 96 0.667482 11 C s + 17 -0.538171 2 C py 16 0.440504 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211913D-01 + MO Center= 4.2D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.850029 7 C s 33 -1.770051 4 C s + 24 1.664320 3 C s 26 1.265847 3 C py + 34 1.142141 4 C px 96 1.103664 11 C s + 51 -1.023856 6 C s 69 -1.005508 8 O s + 15 -0.988027 2 C s 17 -0.945646 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.291931D-01 + MO Center= -7.6D-01, -3.4D-01, 5.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.122633 11 C s 6 1.579069 1 C s + 60 -1.363860 7 C s 52 1.099380 6 C px + 25 0.882737 3 C px 33 -0.842220 4 C s + 87 -0.763321 10 O s 89 0.759383 10 O py + 62 0.741754 7 C py 15 0.709961 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576380D-01 + MO Center= -4.0D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.868839 11 C s 33 1.706218 4 C s + 6 -1.484138 1 C s 69 -1.330796 8 O s + 25 -1.297020 3 C px 97 -1.042912 11 C px + 34 -1.030454 4 C px 17 0.901070 2 C py + 53 -0.860469 6 C py 78 -0.816964 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849116D-01 + MO Center= 1.9D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.698814 9 O s 60 1.688222 7 C s + 108 1.664965 12 C pz 96 -1.194335 11 C s + 33 -1.110542 4 C s 105 1.087580 12 C s + 42 1.049020 5 C s 107 -1.042240 12 C py + 8 -0.937858 1 C py 16 0.844693 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985455D-01 + MO Center= 9.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.662165 2 C s 24 -2.062536 3 C s + 35 -2.067934 4 C py 6 1.479006 1 C s + 97 -1.402013 11 C px 7 1.369735 1 C px + 17 -1.353023 2 C py 52 -1.321062 6 C px + 33 -1.079757 4 C s 69 -0.969015 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989249D-01 + MO Center= 1.8D-01, -1.5D-02, 2.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.912879 6 C py 8 1.848718 1 C py + 24 1.697982 3 C s 60 -1.636725 7 C s + 108 1.577855 12 C pz 78 -1.234518 9 O s + 114 1.166531 13 O s 51 -1.105455 6 C s + 6 0.870629 1 C s 16 -0.841788 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.389649D-01 + MO Center= 2.9D-01, 2.3D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.593197 7 C s 51 2.254484 6 C s + 17 -1.561826 2 C py 108 1.436926 12 C pz + 98 1.382924 11 C py 6 -1.320073 1 C s + 116 1.139800 13 O py 8 -1.126629 1 C py + 53 -1.067799 6 C py 107 1.054557 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01824013 y = -0.01478705 z = 0.08826220 + + moments of inertia (a.u.) + ------------------ + 2437.428257831948 69.327015721483 50.029716243568 + 69.327015721483 1556.153062252142 -52.402353793119 + 50.029716243568 -52.402353793119 3618.742297112099 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.770564 0.000000 2.068110 + 1 0 1 0 0.244305 0.000000 1.239388 + 1 0 0 1 -0.896340 0.000000 6.477443 + + 2 2 0 0 -53.268107 0.000000 736.258443 + 2 1 1 0 -7.356357 0.000000 -48.995824 + 2 1 0 1 -0.104821 0.000000 -29.413265 + 2 0 2 0 -44.801659 0.000000 1260.041685 + 2 0 1 1 -3.559556 0.000000 14.277740 + 2 0 0 2 -62.340623 0.000000 98.941030 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-06 hess= 2.8D-07 energy= -644.675702 mode=restrict + new step= 4.00 predicted energy= -644.675705 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32790645 -2.30159582 0.18501096 + 2 C 6.0000 1.97127899 -0.86519842 -0.34402974 + 3 C 6.0000 0.88944692 -2.95301148 0.14372035 + 4 C 6.0000 2.04312087 -2.23000113 -0.12518112 + 5 C 6.0000 0.43087443 3.44717489 -0.29972921 + 6 C 6.0000 -0.42343659 -0.92727163 -0.04010878 + 7 C 6.0000 0.74933528 -0.22025325 -0.29853940 + 8 O 8.0000 -2.77881012 -1.00756010 0.26010554 + 9 O 8.0000 0.47207590 1.86894173 1.52396449 + 10 O 8.0000 -1.88261065 0.96677908 -0.23815581 + 11 C 6.0000 -1.78271434 -0.35538191 0.01512487 + 12 C 6.0000 0.53704090 2.11130439 0.34524530 + 13 O 8.0000 0.75949528 1.13773947 -0.59213684 + 14 H 1.0000 -2.78242960 1.28074056 -0.17330674 + 15 H 1.0000 -1.23005088 -2.84182298 0.38633046 + 16 H 1.0000 2.84723754 -0.28687999 -0.55438971 + 17 H 1.0000 0.93831326 -4.00933216 0.31702602 + 18 H 1.0000 2.99438611 -2.72358856 -0.16225467 + 19 H 1.0000 -0.40986858 3.44587232 -0.97975451 + 20 H 1.0000 0.29784648 4.20565141 0.45454301 + 21 H 1.0000 1.32298336 3.65192246 -0.87640024 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7820638274 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0066263115 1.2932498167 6.6727964445 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 700.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 700.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6753269125 5.46D-02 8.49D-03 604.2 + 2 -644.6757032362 2.42D-03 5.76D-04 605.5 + 3 -644.6757044205 5.69D-06 1.07D-06 608.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675704420538 + One-electron energy = -2442.350499207163 + Two-electron energy = 1010.892730959248 + Nuclear repulsion energy = 786.782063827377 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4150 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4983 + 15 -1.4875 + 16 -1.3916 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7188 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5767 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4874 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1699 + 51 0.2115 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498273D+00 + MO Center= -1.4D+00, 5.1D-01, -5.4D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324979 10 O s 83 0.287480 10 O s + 114 0.227310 13 O s 92 0.207527 11 C s + 65 0.202456 8 O s 69 0.197340 8 O s + 110 0.176930 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487521D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338180 13 O s 110 0.280976 13 O s + 78 0.214041 9 O s 74 0.207527 9 O s + 101 0.200200 12 C s 87 -0.196241 10 O s + 83 -0.172096 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391627D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371771 9 O s 114 -0.372377 13 O s + 74 0.353083 9 O s 110 -0.271978 13 O s + 104 0.212195 12 C pz 73 -0.161643 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382751D+00 + MO Center= -2.3D+00, -1.5D-01, 4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394991 8 O s 87 -0.381531 10 O s + 65 0.344045 8 O s 83 -0.301520 10 O s + 94 -0.179711 11 C py 64 -0.159686 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191594D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202175 6 C s 2 0.183046 1 C s + 56 0.176281 7 C s 11 0.170743 2 C s + 29 0.170399 4 C s 20 0.169212 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073261D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236771 4 C s 47 -0.237180 6 C s + 33 0.159464 4 C s 20 0.157166 3 C s + 51 -0.155516 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064616D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200473 1 C s 11 -0.187740 2 C s + 38 0.181607 5 C s 42 0.174589 5 C s + 56 -0.162940 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022185D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269317 5 C s 42 0.267901 5 C s + 20 -0.171893 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258070D-01 + MO Center= -2.2D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218544 11 C s 29 0.188698 4 C s + 85 -0.161313 10 O py 33 0.159303 4 C s + 84 0.153400 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774256D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243873 13 O py 20 -0.171316 3 C s + 116 0.153475 13 O py 49 -0.150011 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.372909D-01 + MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215757 7 C px 85 -0.204417 10 O py + 48 -0.162040 6 C px 92 0.156031 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044770D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187281 13 O py 85 0.181866 10 O py + 58 0.180726 7 C py 94 -0.165625 11 C py + 101 -0.153235 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343422D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205211 11 C py 85 0.197459 10 O py + 13 0.170131 2 C py 22 -0.167503 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187689D-01 + MO Center= -7.8D-01, -3.2D-01, 3.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270119 8 O s 84 0.238794 10 O px + 111 -0.185945 13 O px 66 -0.167200 8 O px + 67 -0.155252 8 O py 88 0.153216 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994588D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243252 9 O py 103 0.225839 12 C py + 78 -0.210911 9 O s 77 -0.204630 9 O pz + 41 0.183032 5 C pz 101 0.177855 12 C s + 105 0.173561 12 C s 42 -0.166039 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937835D-01 + MO Center= 2.5D-01, 7.6D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287830 13 O pz 103 -0.185950 12 C py + 117 0.186291 13 O pz 78 -0.180677 9 O s + 77 -0.178595 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749157D-01 + MO Center= -1.8D-02, -3.6D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200736 10 O px 57 0.178872 7 C px + 111 0.157009 13 O px 67 -0.153302 8 O py + 69 0.152938 8 O s 22 0.150857 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682634D-01 + MO Center= 2.7D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209687 8 O px 31 0.170827 4 C py + 111 -0.171654 13 O px 30 -0.162481 4 C px + 22 0.158746 3 C py 51 -0.155626 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479574D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397073 10 O pz 90 0.277071 10 O pz + 95 0.270093 11 C pz 68 0.226359 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360862D-01 + MO Center= 2.5D-01, 6.3D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207867 1 C px 12 0.206840 2 C px + 39 0.168905 5 C px 57 -0.151333 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258432D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244580 1 C py 13 0.199955 2 C py + 12 0.190246 2 C px 49 -0.186696 6 C py + 122 0.181034 16 H s 120 -0.156239 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913534D-01 + MO Center= -9.0D-01, -5.7D-02, -6.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287748 10 O px 66 0.263209 8 O px + 88 0.185566 10 O px 93 -0.184063 11 C px + 70 0.168806 8 O px 85 0.166211 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853957D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297274 9 O pz 41 0.268407 5 C pz + 113 0.255010 13 O pz 104 -0.216641 12 C pz + 117 0.191257 13 O pz 81 0.179780 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766563D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266582 5 C py 41 0.237455 5 C pz + 130 0.236203 20 H s 22 -0.174085 3 C py + 131 0.171541 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620107D-01 + MO Center= 7.4D-01, 9.5D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301996 13 O px 39 0.281276 5 C px + 115 -0.217138 13 O px 21 0.197389 3 C px + 30 -0.183986 4 C px 43 0.172153 5 C px + 3 -0.163630 1 C px 128 -0.164290 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386494D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221380 4 C py 22 -0.205620 3 C py + 4 0.189427 1 C py 13 -0.187165 2 C py + 124 0.163400 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223831D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226547 9 O px 30 -0.205714 4 C px + 57 -0.203290 7 C px 3 -0.190186 1 C px + 21 0.189100 3 C px 12 0.162867 2 C px + 79 0.160169 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195556D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217629 13 O pz 86 0.198173 10 O pz + 5 -0.180089 1 C pz 117 0.173783 13 O pz + 32 -0.169215 4 C pz 90 0.161421 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.874079D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391609 8 O pz 86 -0.314148 10 O pz + 72 0.300025 8 O pz 90 -0.275187 10 O pz + 111 -0.174403 13 O px 95 0.154532 11 C pz + 75 0.150232 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716381D-01 + MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.311808 9 O px 111 0.309169 13 O px + 67 0.297668 8 O py 115 0.263371 13 O px + 79 -0.240605 9 O px 71 0.214426 8 O py + 86 -0.194479 10 O pz 51 0.173452 6 C s + 90 -0.165439 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640606D-01 + MO Center= -1.3D+00, -3.1D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.355705 8 O py 66 -0.271141 8 O px + 71 0.256593 8 O py 52 -0.243145 6 C px + 75 0.220726 9 O px 85 0.186995 10 O py + 89 0.187684 10 O py 70 -0.184651 8 O px + 48 -0.174290 6 C px 76 -0.170534 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.543705D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525353 9 O py 80 0.379565 9 O py + 114 0.186364 13 O s 117 0.180918 13 O pz + 113 0.175311 13 O pz 40 0.157829 5 C py + 42 -0.152478 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656933D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321798 6 C pz 54 0.289251 6 C pz + 32 -0.283382 4 C pz 36 -0.234346 4 C pz + 14 -0.214500 2 C pz 5 0.184631 1 C pz + 18 -0.176613 2 C pz 68 -0.170609 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536064D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295853 3 C pz 59 -0.294464 7 C pz + 27 0.252649 3 C pz 14 -0.240880 2 C pz + 5 0.227932 1 C pz 63 -0.216688 7 C pz + 18 -0.207569 2 C pz 9 0.192420 1 C pz + 113 0.152639 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.436294D-02 + MO Center= -8.4D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426252 4 C pz 54 0.377653 6 C pz + 9 -0.311868 1 C pz 63 -0.279520 7 C pz + 99 0.266564 11 C pz 32 0.264005 4 C pz + 72 -0.264804 8 O pz 95 0.264294 11 C pz + 50 0.217316 6 C pz 68 -0.213558 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277697D-01 + MO Center= 8.0D-01, -1.4D+00, -5.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501334 1 C pz 18 0.488158 2 C pz + 27 -0.476396 3 C pz 63 -0.456437 7 C pz + 59 -0.302820 7 C pz 5 0.271372 1 C pz + 14 0.263609 2 C pz 23 -0.253347 3 C pz + 105 0.150678 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.699153D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575141 12 C px 129 0.551567 19 H s + 102 0.482930 12 C px 133 -0.475761 21 H s + 79 -0.448982 9 O px 75 -0.335204 9 O px + 43 0.311816 5 C px 61 -0.283467 7 C px + 15 0.266802 2 C s 51 -0.249722 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.114885D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.381575 14 H s 87 -0.852820 10 O s + 42 -0.664290 5 C s 129 0.543109 19 H s + 96 0.494285 11 C s 52 0.473779 6 C px + 88 0.450403 10 O px 60 -0.437382 7 C s + 133 0.368887 21 H s 33 -0.330518 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201276D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.595114 11 C pz 36 -0.527860 4 C pz + 95 0.428171 11 C pz 27 0.394646 3 C pz + 18 0.368984 2 C pz 72 -0.365063 8 O pz + 54 -0.332814 6 C pz 68 -0.249226 8 O pz + 32 -0.224469 4 C pz 90 -0.214494 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333168D-01 + MO Center= 1.6D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.199676 18 H s 33 -1.004919 4 C s + 125 0.965910 17 H s 123 0.912497 16 H s + 24 -0.834312 3 C s 15 -0.603535 2 C s + 42 0.597376 5 C s 121 0.549127 15 H s + 34 -0.497473 4 C px 6 -0.464821 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.569450D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.362322 5 C s 133 -1.361725 21 H s + 131 -0.995441 20 H s 129 -0.915577 19 H s + 119 0.581965 14 H s 105 -0.511512 12 C s + 123 -0.462359 16 H s 44 0.367857 5 C py + 16 0.336315 2 C px 114 0.325805 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853103D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.389324 17 H s 123 1.364804 16 H s + 24 1.300678 3 C s 15 -0.876009 2 C s + 131 -0.867310 20 H s 121 -0.857845 15 H s + 26 -0.659399 3 C py 16 -0.620374 2 C px + 17 -0.548346 2 C py 7 -0.527228 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.955072D-01 + MO Center= 5.8D-01, 1.6D+00, -4.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.414179 20 H s 45 -1.023922 5 C pz + 127 0.859386 18 H s 33 -0.806124 4 C s + 121 -0.792219 15 H s 129 -0.796130 19 H s + 133 -0.721857 21 H s 6 0.713210 1 C s + 123 0.590489 16 H s 24 0.540475 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139936D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914170 18 H s 123 -1.617341 16 H s + 6 1.434424 1 C s 34 -1.346628 4 C px + 16 1.218700 2 C px 33 -0.869347 4 C s + 60 0.716109 7 C s 131 -0.597766 20 H s + 35 0.592093 4 C py 51 -0.585946 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.202489D-01 + MO Center= 3.5D-01, 1.0D-01, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.375078 17 H s 26 1.198824 3 C py + 121 -1.138511 15 H s 43 -0.994247 5 C px + 129 -0.995894 19 H s 133 0.951314 21 H s + 7 -0.875833 1 C px 16 -0.842151 2 C px + 62 0.845760 7 C py 15 0.786220 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308583D-01 + MO Center= 3.7D-02, 6.1D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.392982 15 H s 129 -1.333704 19 H s + 43 -1.128237 5 C px 125 -1.116962 17 H s + 133 1.079692 21 H s 26 -1.044052 3 C py + 7 1.014772 1 C px 60 0.742233 7 C s + 51 -0.693268 6 C s 52 -0.693827 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512278D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715710 12 C s 44 1.073848 5 C py + 15 -0.901379 2 C s 114 -0.871883 13 O s + 121 0.797079 15 H s 131 -0.601474 20 H s + 8 0.523232 1 C py 35 0.521378 4 C py + 9 -0.502823 1 C pz 60 0.497519 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718093D-01 + MO Center= 3.8D-01, -9.6D-01, -2.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.662679 7 C py 121 0.662846 15 H s + 8 0.653633 1 C py 54 -0.637168 6 C pz + 114 -0.604023 13 O s 24 0.598980 3 C s + 15 -0.572110 2 C s 35 0.530523 4 C py + 96 -0.495846 11 C s 18 -0.458683 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062320D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215039 12 C s 42 -1.996251 5 C s + 44 1.630196 5 C py 107 1.486682 12 C py + 45 -1.016634 5 C pz 33 -0.694394 4 C s + 108 -0.689227 12 C pz 96 0.671696 11 C s + 17 -0.529548 2 C py 16 0.427464 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212130D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.860075 7 C s 33 -1.775815 4 C s + 24 1.662340 3 C s 26 1.268584 3 C py + 34 1.142904 4 C px 96 1.102672 11 C s + 51 -1.027168 6 C s 69 -1.008099 8 O s + 15 -0.989521 2 C s 17 -0.952280 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292292D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.126273 11 C s 6 1.574558 1 C s + 60 -1.361499 7 C s 52 1.102090 6 C px + 25 0.878447 3 C px 33 -0.838875 4 C s + 87 -0.762695 10 O s 89 0.757100 10 O py + 62 0.735938 7 C py 15 0.704825 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576332D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.850714 11 C s 33 1.704718 4 C s + 6 -1.497863 1 C s 69 -1.324953 8 O s + 25 -1.300009 3 C px 97 -1.037209 11 C px + 34 -1.028750 4 C px 17 0.896601 2 C py + 53 -0.865748 6 C py 78 -0.831533 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849702D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.706921 7 C s 78 -1.672687 9 O s + 108 1.636864 12 C pz 96 -1.202608 11 C s + 33 -1.105821 4 C s 105 1.069023 12 C s + 42 1.041153 5 C s 107 -1.039985 12 C py + 8 -0.968230 1 C py 53 -0.875373 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.985780D-01 + MO Center= 8.0D-01, -1.7D+00, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.703983 2 C s 35 -1.985188 4 C py + 24 -1.674436 3 C s 6 1.608256 1 C s + 97 -1.525993 11 C px 52 -1.357889 6 C px + 17 -1.211265 2 C py 7 1.177882 1 C px + 53 1.074412 6 C py 33 -1.050595 4 C s + + Vector 68 Occ=0.000000D+00 E= 4.988948D-01 + MO Center= 3.6D-01, -5.7D-02, 2.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.088313 3 C s 53 1.707163 6 C py + 8 1.690829 1 C py 60 -1.609240 7 C s + 108 1.600132 12 C pz 78 -1.246176 9 O s + 114 1.215171 13 O s 7 -1.085687 1 C px + 51 -0.998989 6 C s 17 0.875084 2 C py + + Vector 69 Occ=0.000000D+00 E= 5.389079D-01 + MO Center= 2.9D-01, 2.3D-01, -2.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596642 7 C s 51 2.254414 6 C s + 17 -1.558876 2 C py 108 1.430268 12 C pz + 98 1.384175 11 C py 6 -1.327743 1 C s + 116 1.141548 13 O py 8 -1.135803 1 C py + 53 -1.077849 6 C py 107 1.054412 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 11 0 5643 5643 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.96e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01895692 y = -0.01414484 z = 0.09061323 + + moments of inertia (a.u.) + ------------------ + 2437.877277494180 73.000953751308 53.281517240081 + 73.000953751308 1554.856356784299 -51.788365007188 + 53.281517240081 -51.788365007188 3615.870941714017 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.775421 0.000000 2.006626 + 1 0 1 0 0.241740 0.000000 1.293250 + 1 0 0 1 -0.908880 0.000000 6.672796 + + 2 2 0 0 -53.234134 0.000000 735.111484 + 2 1 1 0 -7.302237 0.000000 -50.855354 + 2 1 0 1 0.046613 0.000000 -31.015935 + 2 0 2 0 -44.775995 0.000000 1259.776170 + 2 0 1 1 -3.510576 0.000000 14.004438 + 2 0 0 2 -62.369237 0.000000 99.494303 + + + Parallel integral file used 514 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619653 -4.349385 0.349620 0.000053 0.000093 0.000378 + 2 C 3.725177 -1.634988 -0.650122 0.000007 -0.000007 0.000009 + 3 C 1.680811 -5.580383 0.271592 -0.000006 0.000002 -0.000022 + 4 C 3.860939 -4.214091 -0.236558 -0.000018 -0.000064 -0.000113 + 5 C 0.814235 6.514216 -0.566406 0.000021 -0.000076 -0.000100 + 6 C -0.800179 -1.752289 -0.075795 -0.000040 -0.000088 -0.000079 + 7 C 1.416038 -0.416218 -0.564158 0.000051 0.000001 0.000071 + 8 O -5.251190 -1.904013 0.491528 0.000382 0.000242 -0.000047 + 9 O 0.892094 3.531788 2.879875 0.000047 0.000145 0.000051 + 10 O -3.557618 1.826948 -0.450049 0.000512 -0.000216 0.000066 + 11 C -3.368842 -0.671574 0.028582 -0.000261 -0.000234 -0.000016 + 12 C 1.014860 3.989787 0.652419 -0.000132 -0.000097 -0.000008 + 13 O 1.435238 2.150016 -1.118976 -0.000027 0.000042 -0.000137 + 14 H -5.258030 2.420249 -0.327502 -0.000510 0.000243 -0.000041 + 15 H -2.324459 -5.370267 0.730059 -0.000058 -0.000027 -0.000151 + 16 H 5.380499 -0.542125 -1.047645 0.000003 0.000007 0.000032 + 17 H 1.773155 -7.576539 0.599092 -0.000014 -0.000006 -0.000031 + 18 H 5.658569 -5.146836 -0.306617 0.000012 0.000018 -0.000007 + 19 H -0.774539 6.511754 -1.851468 -0.000039 0.000010 0.000034 + 20 H 0.562848 7.947529 0.858962 -0.000012 -0.000001 0.000045 + 21 H 2.500076 6.901133 -1.656156 0.000031 0.000014 0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.99 | + ---------------------------------------- + | WALL | 0.07 | 12.99 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -644.67570442 -4.6D-06 0.00056 0.00008 0.01308 0.04517 730.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00001 + 2 Stretch 1 6 1.39591 -0.00004 + 3 Stretch 1 15 1.07063 0.00003 + 4 Stretch 2 4 1.38410 0.00003 + 5 Stretch 2 7 1.38245 0.00000 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38781 0.00003 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48722 -0.00007 + 11 Stretch 5 19 1.08133 0.00001 + 12 Stretch 5 20 1.07792 0.00003 + 13 Stretch 5 21 1.08182 -0.00001 + 14 Stretch 6 7 1.39358 -0.00007 + 15 Stretch 6 11 1.47572 -0.00010 + 16 Stretch 7 13 1.38940 0.00004 + 17 Stretch 8 11 1.21555 -0.00045 + 18 Stretch 9 12 1.20513 0.00002 + 19 Stretch 10 11 1.34990 0.00002 + 20 Stretch 10 14 0.95522 0.00056 + 21 Stretch 12 13 1.36967 0.00007 + 22 Bend 1 3 4 119.52003 -0.00001 + 23 Bend 1 3 17 120.01622 0.00000 + 24 Bend 1 6 7 118.15179 0.00007 + 25 Bend 1 6 11 116.01073 0.00006 + 26 Bend 2 4 3 120.07915 -0.00002 + 27 Bend 2 4 18 119.63353 -0.00000 + 28 Bend 2 7 6 120.88149 0.00001 + 29 Bend 2 7 13 116.26726 0.00011 + 30 Bend 3 1 6 121.31843 -0.00002 + 31 Bend 3 1 15 120.68235 0.00002 + 32 Bend 3 4 18 120.28715 0.00002 + 33 Bend 4 2 7 120.04588 -0.00003 + 34 Bend 4 2 16 121.41874 0.00002 + 35 Bend 4 3 17 120.46368 0.00001 + 36 Bend 5 12 9 126.93938 -0.00009 + 37 Bend 5 12 13 110.68673 -0.00000 + 38 Bend 6 1 15 117.99831 -0.00000 + 39 Bend 6 7 13 122.76612 -0.00012 + 40 Bend 6 11 8 123.67098 0.00002 + 41 Bend 6 11 10 116.14916 -0.00004 + 42 Bend 7 2 16 118.53493 0.00001 + 43 Bend 7 6 11 125.83709 -0.00013 + 44 Bend 7 13 12 123.29333 -0.00001 + 45 Bend 8 11 10 120.17717 0.00003 + 46 Bend 9 12 13 122.35697 0.00009 + 47 Bend 11 10 14 112.26532 0.00007 + 48 Bend 12 5 19 109.09595 0.00001 + 49 Bend 12 5 20 109.71769 -0.00003 + 50 Bend 12 5 21 110.01770 -0.00000 + 51 Bend 19 5 20 110.17870 -0.00000 + 52 Bend 19 5 21 107.82807 0.00003 + 53 Bend 20 5 21 109.97451 0.00000 + 54 Torsion 1 3 4 2 0.28483 0.00000 + 55 Torsion 1 3 4 18 -179.86921 -0.00000 + 56 Torsion 1 6 7 2 0.64995 0.00002 + 57 Torsion 1 6 7 13 177.16839 -0.00000 + 58 Torsion 1 6 11 8 1.14426 0.00001 + 59 Torsion 1 6 11 10 -178.25788 -0.00000 + 60 Torsion 2 4 3 17 -179.81438 -0.00001 + 61 Torsion 2 7 6 11 -179.11094 0.00002 + 62 Torsion 2 7 13 12 -109.86885 -0.00003 + 63 Torsion 3 1 6 7 -0.53218 -0.00004 + 64 Torsion 3 1 6 11 179.25213 -0.00004 + 65 Torsion 3 4 2 7 -0.16759 -0.00002 + 66 Torsion 3 4 2 16 -179.92120 -0.00001 + 67 Torsion 4 2 7 6 -0.30981 0.00001 + 68 Torsion 4 2 7 13 -177.04533 0.00004 + 69 Torsion 4 3 1 6 0.07183 0.00003 + 70 Torsion 4 3 1 15 179.71735 -0.00005 + 71 Torsion 5 12 13 7 -172.41356 0.00002 + 72 Torsion 6 1 3 17 -179.82942 0.00004 + 73 Torsion 6 7 2 16 179.45086 -0.00000 + 74 Torsion 6 7 13 12 73.46303 -0.00001 + 75 Torsion 6 11 10 14 -179.03530 -0.00002 + 76 Torsion 7 2 4 18 179.98543 -0.00002 + 77 Torsion 7 6 1 15 179.81308 0.00004 + 78 Torsion 7 6 11 8 -179.09033 0.00000 + 79 Torsion 7 6 11 10 1.50754 -0.00001 + 80 Torsion 7 13 12 9 8.98683 0.00003 + 81 Torsion 8 11 10 14 1.54026 -0.00003 + 82 Torsion 9 12 5 19 -119.88494 0.00001 + 83 Torsion 9 12 5 20 0.90231 -0.00001 + 84 Torsion 9 12 5 21 122.01905 -0.00003 + 85 Torsion 11 6 1 15 -0.40261 0.00003 + 86 Torsion 11 6 7 13 -2.59250 -0.00000 + 87 Torsion 13 7 2 16 2.71533 0.00003 + 88 Torsion 13 12 5 19 61.59510 0.00002 + 89 Torsion 13 12 5 20 -177.61764 0.00000 + 90 Torsion 13 12 5 21 -56.50090 -0.00002 + 91 Torsion 15 1 3 17 -0.18389 -0.00003 + 92 Torsion 16 2 4 18 0.23182 -0.00000 + 93 Torsion 17 3 4 18 0.03159 -0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 730.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 730.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756995994 6.52D-03 7.62D-04 631.2 + 2 -644.6757060983 3.66D-04 6.93D-05 633.7 + 3 -644.6757061043 5.55D-06 2.83D-06 635.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706104325 + One-electron energy = -2442.259907290979 + Two-electron energy = 1010.846999282365 + Nuclear repulsion energy = 786.737201904289 + + Time for solution = 13.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9259 + 23 -0.8774 + 24 -0.8374 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5767 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498306D+00 + MO Center= -1.4D+00, 5.1D-01, -8.9D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325158 10 O s 83 0.287689 10 O s + 114 0.227609 13 O s 92 0.207241 11 C s + 65 0.201877 8 O s 69 0.196740 8 O s + 110 0.177200 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487594D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337933 13 O s 110 0.280796 13 O s + 78 0.213935 9 O s 74 0.207410 9 O s + 101 0.200089 12 C s 87 -0.196944 10 O s + 83 -0.172721 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391631D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371807 9 O s 114 -0.372529 13 O s + 74 0.353130 9 O s 110 -0.272075 13 O s + 104 0.212231 12 C pz 73 -0.161663 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382685D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395560 8 O s 87 -0.380878 10 O s + 65 0.344539 8 O s 83 -0.301010 10 O s + 94 -0.179655 11 C py 64 -0.159913 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191602D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202132 6 C s 2 0.183019 1 C s + 56 0.176289 7 C s 11 0.170774 2 C s + 29 0.170428 4 C s 20 0.169224 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073273D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236715 4 C s 47 -0.237078 6 C s + 33 0.159374 4 C s 20 0.157251 3 C s + 51 -0.155399 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200485 1 C s 11 -0.187793 2 C s + 38 0.181607 5 C s 42 0.174587 5 C s + 56 -0.162749 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022206D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269243 5 C s 42 0.267835 5 C s + 20 -0.171956 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258609D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218619 11 C s 29 0.188637 4 C s + 85 -0.161367 10 O py 33 0.159239 4 C s + 84 0.153746 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774483D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243934 13 O py 20 -0.171327 3 C s + 116 0.153525 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373504D-01 + MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215833 7 C px 85 -0.204230 10 O py + 48 -0.161877 6 C px 92 0.155858 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044959D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187218 13 O py 58 0.180759 7 C py + 85 0.181640 10 O py 94 -0.165552 11 C py + 101 -0.153230 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343376D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205106 11 C py 85 0.197069 10 O py + 13 0.170224 2 C py 22 -0.167379 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187305D-01 + MO Center= -7.8D-01, -3.2D-01, 3.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270018 8 O s 84 0.238524 10 O px + 111 -0.185799 13 O px 66 -0.166799 8 O px + 67 -0.155406 8 O py 88 0.152952 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994925D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243750 9 O py 103 0.226302 12 C py + 78 -0.210228 9 O s 77 -0.203796 9 O pz + 41 0.183047 5 C pz 101 0.177653 12 C s + 105 0.173621 12 C s 42 -0.166369 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938131D-01 + MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287509 13 O pz 103 -0.185535 12 C py + 117 0.186127 13 O pz 78 -0.181292 9 O s + 77 -0.179259 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749470D-01 + MO Center= -1.9D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200841 10 O px 57 0.178698 7 C px + 111 0.157093 13 O px 67 -0.153282 8 O py + 69 0.153040 8 O s 22 0.150845 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682683D-01 + MO Center= 2.8D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209272 8 O px 111 -0.171702 13 O px + 31 0.170821 4 C py 30 -0.162911 4 C px + 22 0.158716 3 C py 51 -0.155647 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479215D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397167 10 O pz 90 0.277143 10 O pz + 95 0.269959 11 C pz 68 0.226183 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360856D-01 + MO Center= 2.5D-01, 6.6D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207854 1 C px 12 0.206863 2 C px + 39 0.169163 5 C px 57 -0.151428 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258438D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244627 1 C py 13 0.200003 2 C py + 12 0.190088 2 C px 49 -0.186676 6 C py + 122 0.181027 16 H s 120 -0.156235 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913616D-01 + MO Center= -9.0D-01, -6.1D-02, -6.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287519 10 O px 66 0.263503 8 O px + 88 0.185262 10 O px 93 -0.184337 11 C px + 70 0.169011 8 O px 85 0.166477 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854351D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297127 9 O pz 41 0.269033 5 C pz + 113 0.254647 13 O pz 104 -0.216428 12 C pz + 117 0.190980 13 O pz 81 0.179679 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767342D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266581 5 C py 41 0.236882 5 C pz + 130 0.235885 20 H s 22 -0.174185 3 C py + 131 0.171270 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619867D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301879 13 O px 39 0.281402 5 C px + 115 -0.217064 13 O px 21 0.197317 3 C px + 30 -0.183905 4 C px 43 0.172220 5 C px + 3 -0.163495 1 C px 128 -0.164288 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386640D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221414 4 C py 22 -0.205636 3 C py + 4 0.189533 1 C py 13 -0.187113 2 C py + 124 0.163485 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224033D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226597 9 O px 30 -0.205749 4 C px + 57 -0.203230 7 C px 3 -0.190212 1 C px + 21 0.188963 3 C px 12 0.162709 2 C px + 79 0.160199 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195558D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217587 13 O pz 86 0.197894 10 O pz + 5 -0.180201 1 C pz 117 0.173767 13 O pz + 32 -0.169348 4 C pz 90 0.161198 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873224D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391747 8 O pz 86 -0.314074 10 O pz + 72 0.300148 8 O pz 90 -0.275130 10 O pz + 111 -0.174392 13 O px 95 0.154523 11 C pz + 75 0.150227 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716353D-01 + MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.312287 9 O px 111 0.309639 13 O px + 67 0.297005 8 O py 115 0.263827 13 O px + 79 -0.240982 9 O px 71 0.213952 8 O py + 86 -0.194517 10 O pz 51 0.173071 6 C s + 90 -0.165481 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640516D-01 + MO Center= -1.3D+00, -3.3D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.355995 8 O py 66 -0.271510 8 O px + 71 0.256800 8 O py 52 -0.243235 6 C px + 75 0.219821 9 O px 85 0.187071 10 O py + 89 0.187748 10 O py 70 -0.184906 8 O px + 48 -0.174221 6 C px 76 -0.171473 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544122D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525045 9 O py 80 0.379318 9 O py + 114 0.186236 13 O s 117 0.180951 13 O pz + 113 0.175401 13 O pz 40 0.157765 5 C py + 42 -0.152350 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656959D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321835 6 C pz 54 0.289230 6 C pz + 32 -0.283377 4 C pz 36 -0.234323 4 C pz + 14 -0.214380 2 C pz 5 0.184512 1 C pz + 18 -0.176517 2 C pz 68 -0.170622 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536154D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295819 3 C pz 59 -0.294457 7 C pz + 27 0.252625 3 C pz 14 -0.240929 2 C pz + 5 0.228006 1 C pz 63 -0.216644 7 C pz + 18 -0.207633 2 C pz 9 0.192443 1 C pz + 113 0.152592 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.434781D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426154 4 C pz 54 0.377558 6 C pz + 9 -0.311710 1 C pz 63 -0.279659 7 C pz + 99 0.266580 11 C pz 32 0.263955 4 C pz + 72 -0.264707 8 O pz 95 0.264309 11 C pz + 50 0.217295 6 C pz 68 -0.213509 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277663D-01 + MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501211 1 C pz 18 0.488150 2 C pz + 27 -0.476203 3 C pz 63 -0.456274 7 C pz + 59 -0.302760 7 C pz 5 0.271364 1 C pz + 14 0.263618 2 C pz 23 -0.253276 3 C pz + 105 0.150963 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698617D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575322 12 C px 129 0.551883 19 H s + 102 0.482910 12 C px 133 -0.475288 21 H s + 79 -0.449065 9 O px 75 -0.335248 9 O px + 43 0.311719 5 C px 61 -0.283371 7 C px + 15 0.266896 2 C s 51 -0.249494 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116858D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380226 14 H s 87 -0.852534 10 O s + 42 -0.665367 5 C s 129 0.543062 19 H s + 96 0.494897 11 C s 52 0.473559 6 C px + 88 0.449664 10 O px 60 -0.438210 7 C s + 133 0.370605 21 H s 33 -0.333287 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201022D-01 + MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594665 11 C pz 36 -0.527832 4 C pz + 95 0.428049 11 C pz 27 0.394864 3 C pz + 18 0.368446 2 C pz 72 -0.364808 8 O pz + 54 -0.332669 6 C pz 68 -0.249078 8 O pz + 32 -0.224462 4 C pz 90 -0.214228 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333272D-01 + MO Center= 1.6D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198905 18 H s 33 -1.003929 4 C s + 125 0.964730 17 H s 123 0.911781 16 H s + 24 -0.833512 3 C s 15 -0.603682 2 C s + 42 0.600513 5 C s 121 0.548187 15 H s + 34 -0.497394 4 C px 6 -0.464625 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568788D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360955 5 C s 133 -1.361268 21 H s + 131 -0.993795 20 H s 129 -0.915811 19 H s + 119 0.584114 14 H s 105 -0.511469 12 C s + 123 -0.463613 16 H s 44 0.366909 5 C py + 16 0.336962 2 C px 114 0.325486 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852980D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.388861 17 H s 123 1.364033 16 H s + 24 1.300057 3 C s 15 -0.875082 2 C s + 131 -0.870736 20 H s 121 -0.855953 15 H s + 26 -0.659005 3 C py 16 -0.620323 2 C px + 17 -0.547825 2 C py 7 -0.526029 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954881D-01 + MO Center= 5.8D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413210 20 H s 45 -1.023095 5 C pz + 127 0.860097 18 H s 33 -0.807478 4 C s + 121 -0.793771 15 H s 129 -0.795681 19 H s + 133 -0.720343 21 H s 6 0.714228 1 C s + 123 0.592849 16 H s 24 0.542979 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139887D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914130 18 H s 123 -1.615704 16 H s + 6 1.434512 1 C s 34 -1.346588 4 C px + 16 1.217297 2 C px 33 -0.869496 4 C s + 60 0.715141 7 C s 131 -0.598948 20 H s + 35 0.591750 4 C py 121 -0.587825 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.202092D-01 + MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.371085 17 H s 26 1.194649 3 C py + 121 -1.133059 15 H s 43 -0.997504 5 C px + 129 -1.000284 19 H s 133 0.955140 21 H s + 7 -0.871451 1 C px 16 -0.839033 2 C px + 62 0.843117 7 C py 15 0.786058 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308362D-01 + MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.395774 15 H s 129 -1.329335 19 H s + 43 -1.124872 5 C px 125 -1.121147 17 H s + 133 1.077226 21 H s 26 -1.048178 3 C py + 7 1.017258 1 C px 60 0.744807 7 C s + 51 -0.695784 6 C s 52 -0.695487 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512172D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715572 12 C s 44 1.073431 5 C py + 15 -0.902247 2 C s 114 -0.871006 13 O s + 121 0.800216 15 H s 131 -0.601101 20 H s + 8 0.523957 1 C py 35 0.521348 4 C py + 9 -0.504045 1 C pz 60 0.499353 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718257D-01 + MO Center= 3.8D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.663797 7 C py 121 0.663037 15 H s + 8 0.654335 1 C py 54 -0.636603 6 C pz + 114 -0.604785 13 O s 24 0.597614 3 C s + 15 -0.571082 2 C s 35 0.530294 4 C py + 96 -0.497566 11 C s 18 -0.458705 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061760D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215352 12 C s 42 -1.994612 5 C s + 44 1.629945 5 C py 107 1.486494 12 C py + 45 -1.016471 5 C pz 33 -0.693468 4 C s + 108 -0.686582 12 C pz 96 0.674955 11 C s + 17 -0.528554 2 C py 16 0.426989 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211780D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.867580 7 C s 33 -1.772345 4 C s + 24 1.662718 3 C s 26 1.270390 3 C py + 34 1.141554 4 C px 96 1.092007 11 C s + 51 -1.026039 6 C s 69 -1.006637 8 O s + 15 -0.992048 2 C s 17 -0.950808 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292583D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.130076 11 C s 6 1.576940 1 C s + 60 -1.352182 7 C s 52 1.100182 6 C px + 25 0.881580 3 C px 33 -0.847645 4 C s + 87 -0.762297 10 O s 89 0.757422 10 O py + 62 0.732801 7 C py 15 0.699280 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576184D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.850017 11 C s 33 1.704954 4 C s + 6 -1.498071 1 C s 69 -1.323564 8 O s + 25 -1.299510 3 C px 97 -1.035722 11 C px + 34 -1.028263 4 C px 17 0.897707 2 C py + 53 -0.866419 6 C py 78 -0.833103 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849936D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.701732 7 C s 78 -1.677835 9 O s + 108 1.643588 12 C pz 96 -1.204800 11 C s + 33 -1.104117 4 C s 105 1.070335 12 C s + 42 1.042069 5 C s 107 -1.038941 12 C py + 8 -0.962378 1 C py 53 -0.869930 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.986048D-01 + MO Center= 8.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.700871 2 C s 35 -2.030120 4 C py + 24 -1.837091 3 C s 6 1.559215 1 C s + 97 -1.477507 11 C px 52 -1.352763 6 C px + 17 -1.278448 2 C py 7 1.261067 1 C px + 33 -1.074916 4 C s 69 -1.006030 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988480D-01 + MO Center= 2.9D-01, -1.6D-02, 2.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.948425 3 C s 53 1.789916 6 C py + 8 1.755987 1 C py 60 -1.619379 7 C s + 108 1.603439 12 C pz 78 -1.250190 9 O s + 114 1.202570 13 O s 51 -1.039454 6 C s + 7 -0.990341 1 C px 34 0.842151 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388648D-01 + MO Center= 2.9D-01, 2.3D-01, -3.2D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596183 7 C s 51 2.257324 6 C s + 17 -1.560344 2 C py 108 1.427621 12 C pz + 98 1.383306 11 C py 6 -1.327401 1 C s + 8 -1.136384 1 C py 116 1.141318 13 O py + 53 -1.077960 6 C py 107 1.053880 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01984467 y = -0.01447088 z = 0.09048225 + + moments of inertia (a.u.) + ------------------ + 2437.665006117239 72.136129962490 53.433070454736 + 72.136129962490 1555.693539530304 -51.631452950969 + 53.433070454736 -51.631452950969 3616.354308675995 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.778376 0.000000 1.932253 + 1 0 1 0 0.243353 0.000000 1.265425 + 1 0 0 1 -0.908938 0.000000 6.661999 + + 2 2 0 0 -53.233731 0.000000 735.518849 + 2 1 1 0 -7.292658 0.000000 -50.360666 + 2 1 0 1 0.055274 0.000000 -31.098113 + 2 0 2 0 -44.773805 0.000000 1259.628374 + 2 0 1 1 -3.506582 0.000000 13.916016 + 2 0 0 2 -62.368987 0.000000 99.529784 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-06 hess= 7.9D-07 energy= -644.675706 mode=downhill + new step= 1.57 predicted energy= -644.675706 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32795853 -2.30192909 0.18440128 + 2 C 6.0000 1.97008947 -0.86404641 -0.34481802 + 3 C 6.0000 0.88993706 -2.95228968 0.14390641 + 4 C 6.0000 2.04307391 -2.22852758 -0.12503775 + 5 C 6.0000 0.43408218 3.44796468 -0.29894605 + 6 C 6.0000 -0.42464681 -0.92756833 -0.04062435 + 7 C 6.0000 0.74771233 -0.21996088 -0.29941133 + 8 O 8.0000 -2.78024045 -1.00954028 0.26209157 + 9 O 8.0000 0.47070483 1.86752304 1.52365288 + 10 O 8.0000 -1.88591612 0.96472534 -0.23976255 + 11 C 6.0000 -1.78447995 -0.35680087 0.01533390 + 12 C 6.0000 0.53749813 2.11144219 0.34536482 + 13 O 8.0000 0.75802909 1.13809966 -0.59252250 + 14 H 1.0000 -2.78532671 1.27694768 -0.17452153 + 15 H 1.0000 -1.22937155 -2.84269420 0.38708995 + 16 H 1.0000 2.84561418 -0.28517377 -0.55554101 + 17 H 1.0000 0.93977295 -4.00838391 0.31831622 + 18 H 1.0000 2.99467498 -2.72149136 -0.16165122 + 19 H 1.0000 -0.40669129 3.44828229 -0.97900198 + 20 H 1.0000 0.30288481 4.20678699 0.45515167 + 21 H 1.0000 1.32616556 3.65086337 -0.87638620 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7118268922 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8900823267 1.2496820111 6.6558883548 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 745.4s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 745.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757029885 3.71D-03 4.28D-04 644.9 + 2 -644.6757061082 3.63D-04 6.89D-05 647.7 + 3 -644.6757061140 3.20D-06 1.18D-06 649.0 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706113971 + One-electron energy = -2442.208661100143 + Two-electron energy = 1010.821128094001 + Nuclear repulsion energy = 786.711826892171 + + Time for solution = 13.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5704 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3826 + 18 -1.1916 + 19 -1.0733 + 20 -1.0647 + 21 -1.0222 + 22 -0.9259 + 23 -0.8775 + 24 -0.8374 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6750 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0743 + 49 0.1278 + 50 0.1698 + 51 0.2118 + 52 0.2201 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498325D+00 + MO Center= -1.4D+00, 5.1D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325260 10 O s 83 0.287808 10 O s + 114 0.227775 13 O s 92 0.207080 11 C s + 65 0.201551 8 O s 69 0.196402 8 O s + 110 0.177350 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487636D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337795 13 O s 110 0.280695 13 O s + 78 0.213876 9 O s 74 0.207345 9 O s + 101 0.200026 12 C s 87 -0.197338 10 O s + 83 -0.173072 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391633D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371828 9 O s 114 -0.372614 13 O s + 74 0.353157 9 O s 110 -0.272129 13 O s + 104 0.212251 12 C pz 73 -0.161675 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382648D+00 + MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395881 8 O s 87 -0.380507 10 O s + 65 0.344817 8 O s 83 -0.300720 10 O s + 94 -0.179622 11 C py 64 -0.160041 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191607D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202108 6 C s 2 0.183003 1 C s + 56 0.176293 7 C s 11 0.170792 2 C s + 29 0.170445 4 C s 20 0.169230 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073280D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236682 4 C s 47 -0.237020 6 C s + 33 0.159321 4 C s 20 0.157299 3 C s + 51 -0.155330 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064656D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200492 1 C s 11 -0.187824 2 C s + 38 0.181606 5 C s 42 0.174585 5 C s + 56 -0.162641 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022218D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269201 5 C s 42 0.267797 5 C s + 20 -0.171992 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258915D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218661 11 C s 29 0.188602 4 C s + 85 -0.161398 10 O py 33 0.159205 4 C s + 84 0.153942 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774612D-01 + MO Center= 5.6D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243969 13 O py 20 -0.171334 3 C s + 116 0.153554 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373842D-01 + MO Center= -4.8D-02, -5.8D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215876 7 C px 85 -0.204124 10 O py + 48 -0.161784 6 C px 92 0.155760 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045065D-01 + MO Center= 1.3D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187182 13 O py 58 0.180778 7 C py + 85 0.181512 10 O py 94 -0.165511 11 C py + 101 -0.153227 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343350D-01 + MO Center= -2.8D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205046 11 C py 85 0.196847 10 O py + 13 0.170276 2 C py 22 -0.167308 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187088D-01 + MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269960 8 O s 84 0.238370 10 O px + 111 -0.185716 13 O px 66 -0.166573 8 O px + 67 -0.155492 8 O py 88 0.152802 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995115D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244031 9 O py 103 0.226565 12 C py + 78 -0.209840 9 O s 77 -0.203322 9 O pz + 41 0.183055 5 C pz 101 0.177538 12 C s + 105 0.173655 12 C s 42 -0.166557 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938299D-01 + MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287326 13 O pz 103 -0.185298 12 C py + 117 0.186033 13 O pz 78 -0.181640 9 O s + 77 -0.179635 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749648D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200898 10 O px 57 0.178599 7 C px + 111 0.157143 13 O px 67 -0.153271 8 O py + 69 0.153097 8 O s 22 0.150837 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682712D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209036 8 O px 111 -0.171728 13 O px + 31 0.170816 4 C py 30 -0.163155 4 C px + 22 0.158700 3 C py 51 -0.155660 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479011D-01 + MO Center= -1.6D+00, 2.2D-01, -2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397219 10 O pz 90 0.277184 10 O pz + 95 0.269883 11 C pz 68 0.226083 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360854D-01 + MO Center= 2.5D-01, 6.7D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207848 1 C px 12 0.206876 2 C px + 39 0.169307 5 C px 57 -0.151482 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258442D-01 + MO Center= 6.4D-01, -6.3D-01, -5.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244653 1 C py 13 0.200030 2 C py + 12 0.189999 2 C px 49 -0.186666 6 C py + 122 0.181023 16 H s 120 -0.156233 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913661D-01 + MO Center= -9.1D-01, -6.4D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287387 10 O px 66 0.263667 8 O px + 88 0.185088 10 O px 93 -0.184491 11 C px + 70 0.169126 8 O px 85 0.166626 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854575D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297041 9 O pz 41 0.269390 5 C pz + 113 0.254440 13 O pz 104 -0.216306 12 C pz + 117 0.190821 13 O pz 81 0.179620 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767782D-01 + MO Center= 2.9D-01, 1.8D+00, -7.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266578 5 C py 41 0.236553 5 C pz + 130 0.235702 20 H s 22 -0.174240 3 C py + 131 0.171114 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619731D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301813 13 O px 39 0.281471 5 C px + 115 -0.217022 13 O px 21 0.197276 3 C px + 30 -0.183858 4 C px 43 0.172257 5 C px + 128 -0.164288 19 H s 3 -0.163418 1 C px + + Vector 39 Occ=2.000000D+00 E=-5.386723D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221434 4 C py 22 -0.205644 3 C py + 4 0.189593 1 C py 13 -0.187084 2 C py + 124 0.163533 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224147D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226621 9 O px 30 -0.205768 4 C px + 57 -0.203194 7 C px 3 -0.190226 1 C px + 21 0.188886 3 C px 12 0.162619 2 C px + 79 0.160213 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195558D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217562 13 O pz 86 0.197736 10 O pz + 5 -0.180263 1 C pz 117 0.173756 13 O pz + 32 -0.169422 4 C pz 90 0.161071 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872740D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391825 8 O pz 86 -0.314032 10 O pz + 72 0.300217 8 O pz 90 -0.275097 10 O pz + 111 -0.174385 13 O px 95 0.154517 11 C pz + 75 0.150222 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716338D-01 + MO Center= -5.8D-01, 4.8D-01, 3.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.312551 9 O px 111 0.309902 13 O px + 67 0.296637 8 O py 115 0.264082 13 O px + 79 -0.241190 9 O px 71 0.213689 8 O py + 86 -0.194538 10 O pz 51 0.172859 6 C s + 90 -0.165504 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640464D-01 + MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356152 8 O py 66 -0.271716 8 O px + 71 0.256912 8 O py 52 -0.243280 6 C px + 75 0.219317 9 O px 85 0.187112 10 O py + 89 0.187780 10 O py 70 -0.185048 8 O px + 48 -0.174182 6 C px 76 -0.171995 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544360D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524872 9 O py 80 0.379179 9 O py + 114 0.186166 13 O s 117 0.180971 13 O pz + 113 0.175454 13 O pz 40 0.157729 5 C py + 42 -0.152278 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656973D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321856 6 C pz 54 0.289219 6 C pz + 32 -0.283374 4 C pz 36 -0.234311 4 C pz + 14 -0.214313 2 C pz 5 0.184444 1 C pz + 18 -0.176464 2 C pz 68 -0.170629 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536204D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295799 3 C pz 59 -0.294453 7 C pz + 27 0.252612 3 C pz 14 -0.240957 2 C pz + 5 0.228048 1 C pz 63 -0.216620 7 C pz + 18 -0.207668 2 C pz 9 0.192456 1 C pz + 113 0.152565 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.433927D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426099 4 C pz 54 0.377502 6 C pz + 9 -0.311621 1 C pz 63 -0.279740 7 C pz + 99 0.266591 11 C pz 32 0.263927 4 C pz + 72 -0.264652 8 O pz 95 0.264317 11 C pz + 50 0.217283 6 C pz 68 -0.213481 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277644D-01 + MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501140 1 C pz 18 0.488146 2 C pz + 27 -0.476092 3 C pz 63 -0.456186 7 C pz + 59 -0.302727 7 C pz 5 0.271359 1 C pz + 14 0.263623 2 C pz 23 -0.253236 3 C pz + 105 0.151126 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698312D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575424 12 C px 129 0.552059 19 H s + 102 0.482898 12 C px 133 -0.475020 21 H s + 79 -0.449112 9 O px 75 -0.335273 9 O px + 43 0.311664 5 C px 61 -0.283328 7 C px + 15 0.266950 2 C s 51 -0.249370 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117973D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.379425 14 H s 87 -0.852350 10 O s + 42 -0.665958 5 C s 129 0.543017 19 H s + 96 0.495237 11 C s 52 0.473425 6 C px + 88 0.449231 10 O px 60 -0.438680 7 C s + 133 0.371583 21 H s 33 -0.334872 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200878D-01 + MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594401 11 C pz 36 -0.527812 4 C pz + 95 0.427976 11 C pz 27 0.394987 3 C pz + 18 0.368131 2 C pz 72 -0.364659 8 O pz + 54 -0.332576 6 C pz 68 -0.248991 8 O pz + 32 -0.224456 4 C pz 90 -0.214070 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333332D-01 + MO Center= 1.5D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198457 18 H s 33 -1.003357 4 C s + 125 0.964051 17 H s 123 0.911360 16 H s + 24 -0.833052 3 C s 15 -0.603761 2 C s + 42 0.602319 5 C s 121 0.547648 15 H s + 34 -0.497348 4 C px 6 -0.464510 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568414D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360168 5 C s 133 -1.361012 21 H s + 131 -0.992858 20 H s 129 -0.915931 19 H s + 119 0.585343 14 H s 105 -0.511441 12 C s + 123 -0.464326 16 H s 44 0.366371 5 C py + 16 0.337331 2 C px 114 0.325305 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852910D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.388588 17 H s 123 1.363590 16 H s + 24 1.299695 3 C s 15 -0.874545 2 C s + 131 -0.872692 20 H s 121 -0.854875 15 H s + 26 -0.658776 3 C py 16 -0.620293 2 C px + 17 -0.547532 2 C py 7 -0.525348 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954773D-01 + MO Center= 5.8D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412657 20 H s 45 -1.022619 5 C pz + 127 0.860499 18 H s 33 -0.808244 4 C s + 121 -0.794660 15 H s 129 -0.795389 19 H s + 133 -0.719514 21 H s 6 0.714797 1 C s + 123 0.594200 16 H s 24 0.544414 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139861D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914094 18 H s 123 -1.614765 16 H s + 6 1.434562 1 C s 34 -1.346550 4 C px + 16 1.216483 2 C px 33 -0.869584 4 C s + 60 0.714580 7 C s 131 -0.599629 20 H s + 35 0.591546 4 C py 121 -0.588457 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.201865D-01 + MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.368853 17 H s 26 1.192315 3 C py + 121 -1.129989 15 H s 43 -0.999314 5 C px + 129 -1.002753 19 H s 133 0.957256 21 H s + 7 -0.868993 1 C px 62 0.841645 7 C py + 16 -0.837292 2 C px 15 0.785962 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308240D-01 + MO Center= 4.2D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.397306 15 H s 129 -1.326889 19 H s + 43 -1.122979 5 C px 125 -1.123477 17 H s + 133 1.075828 21 H s 26 -1.050479 3 C py + 7 1.018630 1 C px 60 0.746249 7 C s + 51 -0.697201 6 C s 52 -0.696418 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512114D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715484 12 C s 44 1.073187 5 C py + 15 -0.902745 2 C s 114 -0.870505 13 O s + 121 0.801998 15 H s 131 -0.600887 20 H s + 8 0.524372 1 C py 35 0.521328 4 C py + 9 -0.504739 1 C pz 60 0.500387 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718349D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664425 7 C py 121 0.663157 15 H s + 8 0.654728 1 C py 54 -0.636272 6 C pz + 114 -0.605217 13 O s 24 0.596844 3 C s + 15 -0.570486 2 C s 35 0.530174 4 C py + 96 -0.498546 11 C s 18 -0.458716 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061444D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215544 12 C s 42 -1.993691 5 C s + 44 1.629806 5 C py 107 1.486387 12 C py + 45 -1.016385 5 C pz 33 -0.692899 4 C s + 108 -0.685088 12 C pz 96 0.676778 11 C s + 17 -0.527940 2 C py 16 0.426690 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211581D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.871729 7 C s 33 -1.770426 4 C s + 24 1.662902 3 C s 26 1.271374 3 C py + 34 1.140791 4 C px 96 1.086095 11 C s + 51 -1.025407 6 C s 69 -1.005810 8 O s + 15 -0.993421 2 C s 17 -0.950005 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292751D-01 + MO Center= -7.7D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132150 11 C s 6 1.578235 1 C s + 60 -1.346985 7 C s 52 1.099109 6 C px + 25 0.883323 3 C px 33 -0.852536 4 C s + 87 -0.762060 10 O s 89 0.757586 10 O py + 62 0.731063 7 C py 15 0.696194 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576097D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.849618 11 C s 33 1.705101 4 C s + 6 -1.498166 1 C s 69 -1.322777 8 O s + 25 -1.299217 3 C px 97 -1.034884 11 C px + 34 -1.027984 4 C px 17 0.898353 2 C py + 53 -0.866799 6 C py 78 -0.833998 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.850064D-01 + MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.698786 7 C s 78 -1.680751 9 O s + 108 1.647411 12 C pz 96 -1.206040 11 C s + 33 -1.103141 4 C s 105 1.071062 12 C s + 42 1.042581 5 C s 107 -1.038327 12 C py + 8 -0.959043 1 C py 16 0.864790 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.986178D-01 + MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.684051 2 C s 35 -2.058385 4 C py + 24 -1.968393 3 C s 6 1.508989 1 C s + 97 -1.428448 11 C px 52 -1.341191 6 C px + 7 1.326891 1 C px 17 -1.329872 2 C py + 33 -1.090404 4 C s 69 -0.980447 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988236D-01 + MO Center= 2.3D-01, 4.6D-03, 2.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.851335 6 C py 24 1.816661 3 C s + 8 1.802624 1 C py 60 -1.618557 7 C s + 108 1.599928 12 C pz 78 -1.249645 9 O s + 114 1.185023 13 O s 51 -1.069241 6 C s + 7 -0.901796 1 C px 34 0.824198 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388402D-01 + MO Center= 2.9D-01, 2.3D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.595873 7 C s 51 2.259022 6 C s + 17 -1.561209 2 C py 108 1.426122 12 C pz + 98 1.382785 11 C py 6 -1.327183 1 C s + 8 -1.136691 1 C py 116 1.141189 13 O py + 53 -1.077965 6 C py 107 1.053583 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02034805 y = -0.01465534 z = 0.09040811 + + moments of inertia (a.u.) + ------------------ + 2437.544302445792 71.645461050007 53.518886699160 + 71.645461050007 1556.168397155014 -51.542780846615 + 53.518886699160 -51.542780846615 3616.628139705955 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.780050 0.000000 1.890082 + 1 0 1 0 0.244266 0.000000 1.249682 + 1 0 0 1 -0.908970 0.000000 6.655888 + + 2 2 0 0 -53.233493 0.000000 735.749979 + 2 1 1 0 -7.287198 0.000000 -50.079978 + 2 1 0 1 0.060184 0.000000 -31.144636 + 2 0 2 0 -44.772570 0.000000 1259.544315 + 2 0 1 1 -3.504316 0.000000 13.866049 + 2 0 0 2 -62.368849 0.000000 99.549924 + + + Parallel integral file used 514 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619752 -4.350015 0.348468 0.000016 -0.000031 0.000159 + 2 C 3.722929 -1.632811 -0.651612 -0.000035 0.000004 -0.000004 + 3 C 1.681737 -5.579019 0.271944 0.000004 0.000048 -0.000020 + 4 C 3.860850 -4.211306 -0.236287 -0.000037 0.000018 -0.000040 + 5 C 0.820296 6.515708 -0.564926 -0.000032 0.000035 0.000030 + 6 C -0.802466 -1.752850 -0.076769 0.000025 0.000019 -0.000032 + 7 C 1.412971 -0.415666 -0.565805 0.000029 -0.000046 0.000019 + 8 O -5.253893 -1.907755 0.495281 -0.000167 -0.000017 0.000055 + 9 O 0.889503 3.529107 2.879286 0.000018 -0.000045 -0.000032 + 10 O -3.563865 1.823067 -0.453086 -0.000410 0.000080 0.000105 + 11 C -3.372178 -0.674256 0.028977 0.000042 0.000105 -0.000072 + 12 C 1.015724 3.990047 0.652645 0.000039 0.000018 -0.000014 + 13 O 1.432467 2.150696 -1.119705 0.000017 -0.000006 0.000061 + 14 H -5.263504 2.413081 -0.329798 0.000418 -0.000200 -0.000086 + 15 H -2.323175 -5.371913 0.731494 0.000022 0.000004 -0.000074 + 16 H 5.377431 -0.538900 -1.049820 0.000020 0.000003 0.000019 + 17 H 1.775913 -7.574747 0.601530 0.000004 -0.000001 -0.000007 + 18 H 5.659115 -5.142873 -0.305477 -0.000001 0.000004 -0.000016 + 19 H -0.768535 6.516309 -1.850045 0.000005 -0.000004 -0.000022 + 20 H 0.572369 7.949675 0.860112 0.000005 -0.000012 -0.000024 + 21 H 2.506090 6.899131 -1.656130 0.000018 0.000024 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.14 | + ---------------------------------------- + | WALL | 0.07 | 13.15 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -644.67570611 -1.7D-06 0.00047 0.00006 0.00301 0.00952 774.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38126 -0.00003 + 2 Stretch 1 6 1.39601 0.00001 + 3 Stretch 1 15 1.07054 -0.00003 + 4 Stretch 2 4 1.38399 -0.00005 + 5 Stretch 2 7 1.38243 -0.00005 + 6 Stretch 2 16 1.07053 0.00001 + 7 Stretch 3 4 1.38776 -0.00002 + 8 Stretch 3 17 1.07156 -0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48732 0.00005 + 11 Stretch 5 19 1.08138 0.00001 + 12 Stretch 5 20 1.07782 -0.00003 + 13 Stretch 5 21 1.08186 0.00002 + 14 Stretch 6 7 1.39359 0.00007 + 15 Stretch 6 11 1.47582 0.00009 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21593 0.00016 + 18 Stretch 9 12 1.20512 -0.00002 + 19 Stretch 10 11 1.34974 -0.00012 + 20 Stretch 10 14 0.95429 -0.00047 + 21 Stretch 12 13 1.36955 -0.00004 + 22 Bend 1 3 4 119.52325 0.00002 + 23 Bend 1 3 17 120.01896 -0.00001 + 24 Bend 1 6 7 118.13493 -0.00004 + 25 Bend 1 6 11 116.00514 -0.00001 + 26 Bend 2 4 3 120.07510 0.00002 + 27 Bend 2 4 18 119.64373 -0.00001 + 28 Bend 2 7 6 120.88941 -0.00000 + 29 Bend 2 7 13 116.22605 -0.00006 + 30 Bend 3 1 6 121.32461 -0.00001 + 31 Bend 3 1 15 120.67324 0.00000 + 32 Bend 3 4 18 120.28103 -0.00001 + 33 Bend 4 2 7 120.04981 0.00001 + 34 Bend 4 2 16 121.41541 -0.00001 + 35 Bend 4 3 17 120.45775 -0.00001 + 36 Bend 5 12 9 126.98335 0.00002 + 37 Bend 5 12 13 110.68185 0.00002 + 38 Bend 6 1 15 118.00179 0.00001 + 39 Bend 6 7 13 122.80200 0.00006 + 40 Bend 6 11 8 123.68631 0.00005 + 41 Bend 6 11 10 116.15118 -0.00001 + 42 Bend 7 2 16 118.53441 -0.00000 + 43 Bend 7 6 11 125.85956 0.00005 + 44 Bend 7 13 12 123.29971 0.00002 + 45 Bend 8 11 10 120.15960 -0.00004 + 46 Bend 9 12 13 122.31972 -0.00004 + 47 Bend 11 10 14 112.22511 -0.00004 + 48 Bend 12 5 19 109.07206 0.00000 + 49 Bend 12 5 20 109.75674 0.00001 + 50 Bend 12 5 21 110.02423 0.00001 + 51 Bend 19 5 20 110.19091 0.00000 + 52 Bend 19 5 21 107.78210 -0.00001 + 53 Bend 20 5 21 109.98487 -0.00001 + 54 Torsion 1 3 4 2 0.27979 0.00001 + 55 Torsion 1 3 4 18 -179.85736 0.00000 + 56 Torsion 1 6 7 2 0.62443 0.00001 + 57 Torsion 1 6 7 13 177.19493 -0.00000 + 58 Torsion 1 6 11 8 1.21748 0.00001 + 59 Torsion 1 6 11 10 -178.16168 0.00002 + 60 Torsion 2 4 3 17 -179.79051 -0.00000 + 61 Torsion 2 7 6 11 -179.14454 0.00002 + 62 Torsion 2 7 13 12 -109.75152 0.00001 + 63 Torsion 3 1 6 7 -0.47052 -0.00002 + 64 Torsion 3 1 6 11 179.32115 -0.00003 + 65 Torsion 3 4 2 7 -0.12712 -0.00001 + 66 Torsion 3 4 2 16 -179.90199 -0.00001 + 67 Torsion 4 2 7 6 -0.33470 0.00000 + 68 Torsion 4 2 7 13 -177.12148 0.00001 + 69 Torsion 4 3 1 6 0.02501 0.00001 + 70 Torsion 4 3 1 15 179.80268 -0.00002 + 71 Torsion 5 12 13 7 -172.54306 0.00000 + 72 Torsion 6 1 3 17 -179.90500 0.00002 + 73 Torsion 6 7 2 16 179.44661 -0.00000 + 74 Torsion 6 7 13 12 73.52910 0.00002 + 75 Torsion 6 11 10 14 -179.05408 -0.00003 + 76 Torsion 7 2 4 18 -179.99085 -0.00001 + 77 Torsion 7 6 1 15 179.74606 0.00002 + 78 Torsion 7 6 11 8 -179.00920 -0.00000 + 79 Torsion 7 6 11 10 1.61164 0.00001 + 80 Torsion 7 13 12 9 8.77837 -0.00000 + 81 Torsion 8 11 10 14 1.54339 -0.00002 + 82 Torsion 9 12 5 19 -119.80655 -0.00001 + 83 Torsion 9 12 5 20 1.00488 -0.00000 + 84 Torsion 9 12 5 21 122.16375 -0.00000 + 85 Torsion 11 6 1 15 -0.46227 0.00001 + 86 Torsion 11 6 7 13 -2.57404 0.00001 + 87 Torsion 13 7 2 16 2.65983 0.00001 + 88 Torsion 13 12 5 19 61.59143 -0.00001 + 89 Torsion 13 12 5 20 -177.59713 -0.00001 + 90 Torsion 13 12 5 21 -56.43827 -0.00001 + 91 Torsion 15 1 3 17 -0.12733 -0.00002 + 92 Torsion 16 2 4 18 0.23428 -0.00001 + 93 Torsion 17 3 4 18 0.07234 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 774.6s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 774.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757042888 2.46D-03 2.56D-04 671.7 + 2 -644.6757064965 3.62D-04 6.88D-05 674.9 + 3 -644.6757065024 2.88D-06 7.65D-07 676.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706502353 + One-electron energy = -2442.244393181957 + Two-electron energy = 1010.839565167149 + Nuclear repulsion energy = 786.729121512455 + + Time for solution = 13.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5704 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3826 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5913 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1698 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498261D+00 + MO Center= -1.4D+00, 5.2D-01, -1.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324455 10 O s 83 0.287061 10 O s + 114 0.228827 13 O s 92 0.206758 11 C s + 65 0.201370 8 O s 69 0.196282 8 O s + 110 0.178212 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487594D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337126 13 O s 110 0.280167 13 O s + 78 0.213473 9 O s 74 0.206961 9 O s + 101 0.199654 12 C s 87 -0.198147 10 O s + 83 -0.173777 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391631D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371860 9 O s 114 -0.372586 13 O s + 74 0.353178 9 O s 110 -0.272105 13 O s + 104 0.212250 12 C pz 73 -0.161685 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382635D+00 + MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395633 8 O s 87 -0.380907 10 O s + 65 0.344593 8 O s 83 -0.301022 10 O s + 94 -0.179708 11 C py 64 -0.159938 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191592D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202139 6 C s 2 0.183008 1 C s + 56 0.176302 7 C s 11 0.170773 2 C s + 29 0.170424 4 C s 20 0.169218 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073273D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236652 4 C s 47 -0.236916 6 C s + 33 0.159308 4 C s 20 0.157438 3 C s + 51 -0.155262 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200518 1 C s 11 -0.187914 2 C s + 38 0.181579 5 C s 42 0.174552 5 C s + 56 -0.162505 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022212D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269155 5 C s 42 0.267753 5 C s + 20 -0.172025 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258344D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218608 11 C s 29 0.188646 4 C s + 85 -0.161233 10 O py 33 0.159243 4 C s + 84 0.153719 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774417D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243914 13 O py 20 -0.171294 3 C s + 116 0.153517 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373347D-01 + MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215800 7 C px 85 -0.204129 10 O py + 48 -0.161978 6 C px 92 0.155913 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044835D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187129 13 O py 85 0.181715 10 O py + 58 0.180687 7 C py 94 -0.165545 11 C py + 101 -0.153209 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343305D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205061 11 C py 85 0.197035 10 O py + 13 0.170234 2 C py 22 -0.167343 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186980D-01 + MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269893 8 O s 84 0.238295 10 O px + 111 -0.185813 13 O px 66 -0.166642 8 O px + 67 -0.155422 8 O py 88 0.152795 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995066D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244016 9 O py 103 0.226540 12 C py + 78 -0.209910 9 O s 77 -0.203394 9 O pz + 41 0.183100 5 C pz 101 0.177556 12 C s + 105 0.173658 12 C s 42 -0.166536 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938091D-01 + MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287358 13 O pz 103 -0.185313 12 C py + 117 0.186055 13 O pz 78 -0.181656 9 O s + 77 -0.179629 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749448D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200938 10 O px 57 0.178634 7 C px + 111 0.157053 13 O px 67 -0.153454 8 O py + 69 0.153150 8 O s 22 0.150895 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682712D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209092 8 O px 111 -0.171728 13 O px + 31 0.170806 4 C py 30 -0.163094 4 C px + 22 0.158686 3 C py 51 -0.155630 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.478756D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397130 10 O pz 90 0.277116 10 O pz + 95 0.269901 11 C pz 68 0.226212 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360741D-01 + MO Center= 2.5D-01, 6.8D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207694 1 C px 12 0.206722 2 C px + 39 0.169359 5 C px 57 -0.151466 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258348D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244661 1 C py 13 0.199990 2 C py + 12 0.190164 2 C px 49 -0.186639 6 C py + 122 0.181092 16 H s 120 -0.156308 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913438D-01 + MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287352 10 O px 66 0.263439 8 O px + 88 0.185119 10 O px 93 -0.184236 11 C px + 70 0.168980 8 O px 85 0.166570 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854592D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296981 9 O pz 41 0.269482 5 C pz + 113 0.254363 13 O pz 104 -0.216260 12 C pz + 117 0.190766 13 O pz 81 0.179594 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767713D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266566 5 C py 41 0.236408 5 C pz + 130 0.235617 20 H s 22 -0.174249 3 C py + 131 0.171052 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619595D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301844 13 O px 39 0.281415 5 C px + 115 -0.217045 13 O px 21 0.197325 3 C px + 30 -0.183912 4 C px 43 0.172225 5 C px + 3 -0.163473 1 C px 128 -0.164271 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386589D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221428 4 C py 22 -0.205656 3 C py + 4 0.189639 1 C py 13 -0.187085 2 C py + 124 0.163533 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223893D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226654 9 O px 30 -0.205719 4 C px + 57 -0.203184 7 C px 3 -0.190210 1 C px + 21 0.188928 3 C px 12 0.162627 2 C px + 79 0.160240 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195602D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217496 13 O pz 86 0.197880 10 O pz + 5 -0.180262 1 C pz 117 0.173699 13 O pz + 32 -0.169413 4 C pz 90 0.161180 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872898D-01 + MO Center= -1.5D+00, -1.5D-01, 9.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391708 8 O pz 86 -0.313948 10 O pz + 72 0.300127 8 O pz 90 -0.275019 10 O pz + 111 -0.174552 13 O px 95 0.154470 11 C pz + 75 0.150228 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716315D-01 + MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.312460 9 O px 111 0.309770 13 O px + 67 0.296578 8 O py 115 0.263966 13 O px + 79 -0.241111 9 O px 71 0.213646 8 O py + 86 -0.194706 10 O pz 51 0.172880 6 C s + 90 -0.165627 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640376D-01 + MO Center= -1.3D+00, -3.3D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356090 8 O py 66 -0.271769 8 O px + 71 0.256875 8 O py 52 -0.243134 6 C px + 75 0.219451 9 O px 85 0.187116 10 O py + 89 0.187790 10 O py 70 -0.185095 8 O px + 48 -0.174186 6 C px 76 -0.172008 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544289D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524857 9 O py 80 0.379173 9 O py + 114 0.186170 13 O s 117 0.180947 13 O pz + 113 0.175410 13 O pz 40 0.157734 5 C py + 42 -0.152269 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656861D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321904 6 C pz 54 0.289261 6 C pz + 32 -0.283434 4 C pz 36 -0.234365 4 C pz + 14 -0.214193 2 C pz 5 0.184305 1 C pz + 18 -0.176366 2 C pz 68 -0.170658 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536135D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295770 3 C pz 59 -0.294408 7 C pz + 27 0.252594 3 C pz 14 -0.241082 2 C pz + 5 0.228174 1 C pz 63 -0.216607 7 C pz + 18 -0.207773 2 C pz 9 0.192545 1 C pz + 113 0.152524 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.435128D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426144 4 C pz 54 0.377559 6 C pz + 9 -0.311618 1 C pz 63 -0.279741 7 C pz + 99 0.266572 11 C pz 32 0.263957 4 C pz + 72 -0.264679 8 O pz 95 0.264310 11 C pz + 50 0.217298 6 C pz 68 -0.213496 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277649D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501084 1 C pz 18 0.488115 2 C pz + 27 -0.476131 3 C pz 63 -0.456221 7 C pz + 59 -0.302758 7 C pz 5 0.271359 1 C pz + 14 0.263618 2 C pz 23 -0.253272 3 C pz + 105 0.151200 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698366D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575426 12 C px 129 0.552160 19 H s + 102 0.482897 12 C px 133 -0.474922 21 H s + 79 -0.449098 9 O px 75 -0.335254 9 O px + 43 0.311610 5 C px 61 -0.283459 7 C px + 15 0.266968 2 C s 51 -0.249331 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116991D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380356 14 H s 87 -0.852574 10 O s + 42 -0.664860 5 C s 129 0.542253 19 H s + 96 0.495104 11 C s 52 0.473779 6 C px + 88 0.449754 10 O px 60 -0.438569 7 C s + 133 0.370544 21 H s 33 -0.333468 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200986D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594620 11 C pz 36 -0.527976 4 C pz + 95 0.428013 11 C pz 27 0.395065 3 C pz + 18 0.368410 2 C pz 72 -0.364741 8 O pz + 54 -0.332854 6 C pz 68 -0.249047 8 O pz + 32 -0.224529 4 C pz 90 -0.214208 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333349D-01 + MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198902 18 H s 33 -1.003886 4 C s + 125 0.964746 17 H s 123 0.911864 16 H s + 24 -0.833503 3 C s 15 -0.603814 2 C s + 42 0.600281 5 C s 121 0.548004 15 H s + 34 -0.497524 4 C px 6 -0.464634 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568388D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361226 5 C s 133 -1.361376 21 H s + 131 -0.993128 20 H s 129 -0.916834 19 H s + 119 0.583568 14 H s 105 -0.511519 12 C s + 123 -0.463909 16 H s 44 0.366462 5 C py + 16 0.337292 2 C px 114 0.325457 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852996D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.388632 17 H s 123 1.363720 16 H s + 24 1.299632 3 C s 15 -0.874747 2 C s + 131 -0.872510 20 H s 121 -0.854748 15 H s + 26 -0.658854 3 C py 16 -0.620342 2 C px + 17 -0.547524 2 C py 7 -0.525280 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954823D-01 + MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412871 20 H s 45 -1.022700 5 C pz + 127 0.860628 18 H s 33 -0.808161 4 C s + 121 -0.794510 15 H s 129 -0.795350 19 H s + 133 -0.719683 21 H s 6 0.714686 1 C s + 123 0.594090 16 H s 24 0.544227 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139881D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914818 18 H s 123 -1.615759 16 H s + 6 1.434542 1 C s 34 -1.347369 4 C px + 16 1.217811 2 C px 33 -0.869348 4 C s + 60 0.715742 7 C s 131 -0.598507 20 H s + 35 0.592087 4 C py 51 -0.585235 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201944D-01 + MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.368667 17 H s 26 1.191875 3 C py + 121 -1.130980 15 H s 43 -0.999422 5 C px + 129 -1.002437 19 H s 133 0.957717 21 H s + 7 -0.869337 1 C px 62 0.841127 7 C py + 16 -0.835783 2 C px 15 0.786456 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308389D-01 + MO Center= 4.1D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.397250 15 H s 129 -1.327317 19 H s + 43 -1.123029 5 C px 125 -1.123089 17 H s + 133 1.075719 21 H s 26 -1.050084 3 C py + 7 1.018709 1 C px 60 0.745612 7 C s + 51 -0.696754 6 C s 52 -0.696010 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512438D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.716320 12 C s 44 1.073653 5 C py + 15 -0.902808 2 C s 114 -0.870869 13 O s + 121 0.801785 15 H s 131 -0.600969 20 H s + 8 0.524190 1 C py 35 0.521727 4 C py + 9 -0.504679 1 C pz 60 0.501189 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717984D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664433 7 C py 121 0.663325 15 H s + 8 0.654756 1 C py 54 -0.635955 6 C pz + 114 -0.604897 13 O s 24 0.596433 3 C s + 15 -0.570565 2 C s 35 0.530278 4 C py + 96 -0.498935 11 C s 18 -0.458741 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061795D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215947 12 C s 42 -1.994452 5 C s + 44 1.630108 5 C py 107 1.487067 12 C py + 45 -1.016984 5 C pz 33 -0.691320 4 C s + 108 -0.685112 12 C pz 96 0.674929 11 C s + 17 -0.527421 2 C py 16 0.425399 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211834D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.868496 7 C s 33 -1.774467 4 C s + 24 1.662926 3 C s 26 1.270509 3 C py + 34 1.142446 4 C px 96 1.092060 11 C s + 51 -1.026458 6 C s 69 -1.005907 8 O s + 15 -0.992308 2 C s 17 -0.952049 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292474D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129557 11 C s 6 1.576594 1 C s + 60 -1.353727 7 C s 52 1.100229 6 C px + 25 0.880768 3 C px 33 -0.846208 4 C s + 87 -0.762148 10 O s 89 0.757361 10 O py + 62 0.733189 7 C py 15 0.699609 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576171D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.849744 11 C s 33 1.704021 4 C s + 6 -1.497935 1 C s 69 -1.323640 8 O s + 25 -1.299414 3 C px 97 -1.035742 11 C px + 34 -1.027447 4 C px 17 0.897446 2 C py + 53 -0.865705 6 C py 78 -0.833566 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849967D-01 + MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.699536 7 C s 78 -1.679466 9 O s + 108 1.645525 12 C pz 96 -1.204421 11 C s + 33 -1.104272 4 C s 105 1.070695 12 C s + 42 1.042672 5 C s 107 -1.039084 12 C py + 8 -0.960827 1 C py 16 0.864751 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.986178D-01 + MO Center= 9.6D-01, -1.8D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.674106 2 C s 35 -2.065652 4 C py + 24 -2.012315 3 C s 6 1.489961 1 C s + 97 -1.411592 11 C px 7 1.348660 1 C px + 17 -1.346432 2 C py 52 -1.335410 6 C px + 33 -1.094030 4 C s 69 -0.971949 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988549D-01 + MO Center= 2.1D-01, 1.0D-02, 2.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.870220 6 C py 8 1.815963 1 C py + 24 1.766654 3 C s 60 -1.614103 7 C s + 108 1.600020 12 C pz 78 -1.251560 9 O s + 114 1.176603 13 O s 51 -1.078060 6 C s + 7 -0.867240 1 C px 34 0.817501 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388629D-01 + MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596253 7 C s 51 2.256493 6 C s + 17 -1.559963 2 C py 108 1.427222 12 C pz + 98 1.382775 11 C py 6 -1.327293 1 C s + 8 -1.136989 1 C py 116 1.141879 13 O py + 53 -1.079496 6 C py 107 1.053867 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02025618 y = -0.01463507 z = 0.09029415 + + moments of inertia (a.u.) + ------------------ + 2437.529548710923 71.895838829449 53.630390636305 + 71.895838829449 1555.854393952436 -51.562964046122 + 53.630390636305 -51.562964046122 3616.393377495114 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.779512 0.000000 1.897734 + 1 0 1 0 0.244355 0.000000 1.251476 + 1 0 0 1 -0.908106 0.000000 6.646667 + + 2 2 0 0 -53.228337 0.000000 735.618001 + 2 1 1 0 -7.288635 0.000000 -50.215019 + 2 1 0 1 0.058697 0.000000 -31.199693 + 2 0 2 0 -44.773294 0.000000 1259.559168 + 2 0 1 1 -3.503123 0.000000 13.876139 + 2 0 0 2 -62.369411 0.000000 99.522334 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-8.3D-07 hess= 4.5D-07 energy= -644.675707 mode=accept + new step= 1.00 predicted energy= -644.675707 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32799493 -2.30195464 0.18368945 + 2 C 6.0000 1.97027302 -0.86412179 -0.34458627 + 3 C 6.0000 0.88988109 -2.95241668 0.14364245 + 4 C 6.0000 2.04317556 -2.22863716 -0.12472236 + 5 C 6.0000 0.43383239 3.44782193 -0.29917955 + 6 C 6.0000 -0.42449891 -0.92754547 -0.04106972 + 7 C 6.0000 0.74786861 -0.21996508 -0.29960207 + 8 O 8.0000 -2.77970841 -1.00952483 0.26219008 + 9 O 8.0000 0.47023463 1.86749666 1.52347813 + 10 O 8.0000 -1.88563446 0.96513543 -0.23911633 + 11 C 6.0000 -1.78416891 -0.35660541 0.01539225 + 12 C 6.0000 0.53723045 2.11135792 0.34517668 + 13 O 8.0000 0.75805649 1.13808641 -0.59276953 + 14 H 1.0000 -2.78529636 1.27774417 -0.17298009 + 15 H 1.0000 -1.22949742 -2.84261508 0.38641451 + 16 H 1.0000 2.84585078 -0.28525601 -0.55501731 + 17 H 1.0000 0.93959948 -4.00851370 0.31806118 + 18 H 1.0000 2.99478174 -2.72163019 -0.16085940 + 19 H 1.0000 -0.40681400 3.44805032 -0.97937086 + 20 H 1.0000 0.30249424 4.20667846 0.45488178 + 21 H 1.0000 1.32594300 3.65064365 -0.87656876 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7291215125 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8977342098 1.2514759594 6.6466668858 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675706502353 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619821 -4.350064 0.347123 0.000010 0.000003 0.000090 + 2 C 3.723276 -1.632953 -0.651174 -0.000008 0.000004 -0.000004 + 3 C 1.681631 -5.579259 0.271445 0.000004 0.000007 -0.000006 + 4 C 3.861042 -4.211514 -0.235691 -0.000007 -0.000008 -0.000024 + 5 C 0.819824 6.515439 -0.565367 -0.000025 0.000020 0.000025 + 6 C -0.802187 -1.752807 -0.077611 -0.000001 0.000010 -0.000026 + 7 C 1.413267 -0.415674 -0.566166 -0.000014 -0.000011 0.000025 + 8 O -5.252887 -1.907725 0.495467 -0.000030 -0.000013 0.000034 + 9 O 0.888615 3.529057 2.878956 0.000000 -0.000029 0.000007 + 10 O -3.563332 1.823842 -0.451864 -0.000005 0.000002 0.000061 + 11 C -3.371590 -0.673887 0.029087 0.000033 0.000022 -0.000030 + 12 C 1.015218 3.989888 0.652289 0.000032 0.000008 -0.000023 + 13 O 1.432519 2.150671 -1.120172 -0.000007 0.000008 0.000002 + 14 H -5.263447 2.414586 -0.326885 -0.000008 -0.000012 -0.000052 + 15 H -2.323413 -5.371764 0.730218 0.000002 -0.000004 -0.000047 + 16 H 5.377878 -0.539056 -1.048831 0.000003 0.000000 0.000020 + 17 H 1.775586 -7.574993 0.601048 0.000004 -0.000001 -0.000005 + 18 H 5.659317 -5.143135 -0.303980 -0.000003 -0.000004 -0.000012 + 19 H -0.768767 6.515870 -1.850743 0.000019 -0.000006 -0.000022 + 20 H 0.571631 7.949470 0.859602 -0.000001 -0.000008 -0.000009 + 21 H 2.505669 6.898716 -1.656475 0.000003 0.000010 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 13.26 | + ---------------------------------------- + | WALL | 0.07 | 13.27 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -644.67570650 -3.9D-07 0.00004 0.00001 0.00067 0.00291 803.3 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.00000 + 2 Stretch 1 6 1.39600 0.00001 + 3 Stretch 1 15 1.07057 -0.00001 + 4 Stretch 2 4 1.38404 -0.00000 + 5 Stretch 2 7 1.38247 -0.00000 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38779 -0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48729 0.00002 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07783 -0.00001 + 13 Stretch 5 21 1.08184 0.00001 + 14 Stretch 6 7 1.39354 0.00000 + 15 Stretch 6 11 1.47576 0.00001 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21586 0.00004 + 18 Stretch 9 12 1.20514 0.00001 + 19 Stretch 10 11 1.34984 -0.00001 + 20 Stretch 10 14 0.95472 0.00000 + 21 Stretch 12 13 1.36959 -0.00003 + 22 Bend 1 3 4 119.52016 0.00000 + 23 Bend 1 3 17 120.02048 0.00000 + 24 Bend 1 6 7 118.13917 -0.00001 + 25 Bend 1 6 11 116.00343 -0.00001 + 26 Bend 2 4 3 120.07432 0.00000 + 27 Bend 2 4 18 119.64626 -0.00000 + 28 Bend 2 7 6 120.88580 -0.00000 + 29 Bend 2 7 13 116.23740 -0.00002 + 30 Bend 3 1 6 121.32632 0.00000 + 31 Bend 3 1 15 120.67257 -0.00000 + 32 Bend 3 4 18 120.27928 -0.00000 + 33 Bend 4 2 7 120.05155 0.00001 + 34 Bend 4 2 16 121.41635 -0.00001 + 35 Bend 4 3 17 120.45933 -0.00000 + 36 Bend 5 12 9 126.98191 0.00001 + 37 Bend 5 12 13 110.67557 0.00000 + 38 Bend 6 1 15 118.00086 -0.00000 + 39 Bend 6 7 13 122.79442 0.00002 + 40 Bend 6 11 8 123.66919 -0.00000 + 41 Bend 6 11 10 116.15923 0.00001 + 42 Bend 7 2 16 118.53173 -0.00000 + 43 Bend 7 6 11 125.85711 0.00002 + 44 Bend 7 13 12 123.29323 0.00000 + 45 Bend 8 11 10 120.16873 -0.00001 + 46 Bend 9 12 13 122.32739 -0.00002 + 47 Bend 11 10 14 112.23408 -0.00000 + 48 Bend 12 5 19 109.07166 0.00000 + 49 Bend 12 5 20 109.75701 0.00000 + 50 Bend 12 5 21 110.02098 0.00000 + 51 Bend 19 5 20 110.19314 0.00000 + 52 Bend 19 5 21 107.77670 -0.00001 + 53 Bend 20 5 21 109.99127 -0.00000 + 54 Torsion 1 3 4 2 0.26873 0.00000 + 55 Torsion 1 3 4 18 -179.86554 0.00000 + 56 Torsion 1 6 7 2 0.60278 0.00000 + 57 Torsion 1 6 7 13 177.17705 -0.00000 + 58 Torsion 1 6 11 8 1.20822 0.00000 + 59 Torsion 1 6 11 10 -178.17719 0.00001 + 60 Torsion 2 4 3 17 -179.79384 -0.00000 + 61 Torsion 2 7 6 11 -179.19130 0.00001 + 62 Torsion 2 7 13 12 -109.74496 -0.00001 + 63 Torsion 3 1 6 7 -0.44801 -0.00001 + 64 Torsion 3 1 6 11 179.36630 -0.00001 + 65 Torsion 3 4 2 7 -0.11523 -0.00001 + 66 Torsion 3 4 2 16 -179.89221 -0.00000 + 67 Torsion 4 2 7 6 -0.32988 0.00001 + 68 Torsion 4 2 7 13 -177.11960 0.00001 + 69 Torsion 4 3 1 6 0.01856 0.00001 + 70 Torsion 4 3 1 15 179.83372 -0.00001 + 71 Torsion 5 12 13 7 -172.54703 -0.00000 + 72 Torsion 6 1 3 17 -179.91915 0.00001 + 73 Torsion 6 7 2 16 179.45349 0.00000 + 74 Torsion 6 7 13 12 73.53250 -0.00000 + 75 Torsion 6 11 10 14 -179.01644 -0.00003 + 76 Torsion 7 2 4 18 -179.98181 -0.00001 + 77 Torsion 7 6 1 15 179.73204 0.00001 + 78 Torsion 7 6 11 8 -178.99381 0.00000 + 79 Torsion 7 6 11 10 1.62078 0.00000 + 80 Torsion 7 13 12 9 8.77641 -0.00001 + 81 Torsion 8 11 10 14 1.57519 -0.00002 + 82 Torsion 9 12 5 19 -119.80588 -0.00001 + 83 Torsion 9 12 5 20 1.00821 0.00000 + 84 Torsion 9 12 5 21 122.17312 0.00000 + 85 Torsion 11 6 1 15 -0.45365 0.00001 + 86 Torsion 11 6 7 13 -2.61703 -0.00000 + 87 Torsion 13 7 2 16 2.66377 0.00001 + 88 Torsion 13 12 5 19 61.59408 -0.00001 + 89 Torsion 13 12 5 20 -177.59183 -0.00001 + 90 Torsion 13 12 5 21 -56.42692 -0.00001 + 91 Torsion 15 1 3 17 -0.10398 -0.00001 + 92 Torsion 16 2 4 18 0.24120 -0.00000 + 93 Torsion 17 3 4 18 0.07188 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 803.6s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 803.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.003D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757045535 2.09D-03 2.32D-04 698.8 + 2 -644.6757066042 3.63D-04 6.90D-05 701.1 + 3 -644.6757066101 3.20D-06 1.25D-06 702.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706610065 + One-electron energy = -2442.260907474965 + Two-electron energy = 1010.847683154242 + Nuclear repulsion energy = 786.737517710658 + + Time for solution = 12.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3917 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1698 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498265D+00 + MO Center= -1.4D+00, 5.1D-01, -2.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324596 10 O s 83 0.287185 10 O s + 114 0.228438 13 O s 92 0.206923 11 C s + 65 0.201596 8 O s 69 0.196504 8 O s + 110 0.177889 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487583D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337311 13 O s 110 0.280317 13 O s + 78 0.213659 9 O s 74 0.207148 9 O s + 101 0.199795 12 C s 87 -0.197733 10 O s + 83 -0.173409 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391652D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371801 9 O s 114 -0.372631 13 O s + 74 0.353125 9 O s 110 -0.272146 13 O s + 104 0.212239 12 C pz 73 -0.161661 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382662D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395533 8 O s 87 -0.381010 10 O s + 65 0.344508 8 O s 83 -0.301108 10 O s + 94 -0.179698 11 C py 64 -0.159898 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191589D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202152 6 C s 2 0.183016 1 C s + 56 0.176295 7 C s 11 0.170765 2 C s + 29 0.170416 4 C s 20 0.169214 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073272D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236666 4 C s 47 -0.236946 6 C s + 33 0.159323 4 C s 20 0.157392 3 C s + 51 -0.155282 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200494 1 C s 11 -0.187871 2 C s + 38 0.181621 5 C s 42 0.174588 5 C s + 56 -0.162545 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022210D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269139 5 C s 42 0.267734 5 C s + 20 -0.172037 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258296D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218597 11 C s 29 0.188659 4 C s + 85 -0.161246 10 O py 33 0.159257 4 C s + 84 0.153660 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774360D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243885 13 O py 20 -0.171293 3 C s + 116 0.153503 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373255D-01 + MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215801 7 C px 85 -0.204177 10 O py + 48 -0.161997 6 C px 92 0.155932 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044815D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.187133 13 O py 85 0.181758 10 O py + 58 0.180695 7 C py 94 -0.165555 11 C py + 101 -0.153217 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343347D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 -0.205066 11 C py 85 0.197120 10 O py + 13 0.170207 2 C py 22 -0.167353 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187084D-01 + MO Center= -7.8D-01, -3.2D-01, 3.7D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269943 8 O s 84 0.238354 10 O px + 111 -0.185824 13 O px 66 -0.166725 8 O px + 67 -0.155393 8 O py 88 0.152838 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995103D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243888 9 O py 103 0.226343 12 C py + 78 -0.210148 9 O s 77 -0.203661 9 O pz + 41 0.183063 5 C pz 101 0.177617 12 C s + 105 0.173615 12 C s 42 -0.166404 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938035D-01 + MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287389 13 O pz 103 -0.185506 12 C py + 117 0.186061 13 O pz 78 -0.181409 9 O s + 77 -0.179416 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749432D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200820 10 O px 57 0.178634 7 C px + 111 0.157086 13 O px 67 -0.153462 8 O py + 69 0.153138 8 O s 22 0.150833 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682773D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209108 8 O px 111 -0.171652 13 O px + 31 0.170760 4 C py 30 -0.163098 4 C px + 22 0.158755 3 C py 51 -0.155666 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.478795D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397139 10 O pz 90 0.277123 10 O pz + 95 0.269853 11 C pz 68 0.226377 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360832D-01 + MO Center= 2.5D-01, 6.9D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207647 1 C px 12 0.206642 2 C px + 39 0.169389 5 C px 57 -0.151453 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258409D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244643 1 C py 13 0.199963 2 C py + 12 0.190258 2 C px 49 -0.186620 6 C py + 122 0.181123 16 H s 120 -0.156347 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913523D-01 + MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287375 10 O px 66 0.263406 8 O px + 88 0.185150 10 O px 93 -0.184174 11 C px + 70 0.168952 8 O px 85 0.166519 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854604D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296981 9 O pz 41 0.269369 5 C pz + 113 0.254457 13 O pz 104 -0.216273 12 C pz + 117 0.190839 13 O pz 81 0.179599 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767589D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266556 5 C py 41 0.236518 5 C pz + 130 0.235704 20 H s 22 -0.174241 3 C py + 131 0.171131 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619610D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.301870 13 O px 39 0.281420 5 C px + 115 -0.217066 13 O px 21 0.197335 3 C px + 30 -0.183912 4 C px 43 0.172239 5 C px + 128 -0.164362 19 H s 3 -0.163484 1 C px + + Vector 39 Occ=2.000000D+00 E=-5.386600D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221412 4 C py 22 -0.205623 3 C py + 4 0.189641 1 C py 13 -0.187052 2 C py + 124 0.163517 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223921D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226658 9 O px 30 -0.205731 4 C px + 57 -0.203162 7 C px 3 -0.190199 1 C px + 21 0.189042 3 C px 12 0.162665 2 C px + 79 0.160255 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195636D-01 + MO Center= 3.7D-01, -7.6D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217451 13 O pz 86 0.197917 10 O pz + 5 -0.180250 1 C pz 117 0.173651 13 O pz + 32 -0.169394 4 C pz 90 0.161206 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873079D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391696 8 O pz 86 -0.313923 10 O pz + 72 0.300114 8 O pz 90 -0.274994 10 O pz + 111 -0.174554 13 O px 95 0.154444 11 C pz + 75 0.150070 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716432D-01 + MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.312575 9 O px 111 0.309861 13 O px + 67 0.296372 8 O py 115 0.264038 13 O px + 79 -0.241196 9 O px 71 0.213496 8 O py + 86 -0.194700 10 O pz 51 0.172829 6 C s + 90 -0.165618 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640503D-01 + MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356323 8 O py 66 -0.271839 8 O px + 71 0.257044 8 O py 52 -0.243152 6 C px + 75 0.219315 9 O px 85 0.187179 10 O py + 89 0.187860 10 O py 70 -0.185139 8 O px + 48 -0.174241 6 C px 76 -0.171826 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544311D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524902 9 O py 80 0.379212 9 O py + 114 0.186185 13 O s 117 0.180957 13 O pz + 113 0.175399 13 O pz 40 0.157755 5 C py + 42 -0.152274 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656888D-01 + MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321898 6 C pz 54 0.289242 6 C pz + 32 -0.283437 4 C pz 36 -0.234365 4 C pz + 14 -0.214266 2 C pz 5 0.184354 1 C pz + 18 -0.176427 2 C pz 68 -0.170632 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536105D-01 + MO Center= 8.2D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295805 3 C pz 59 -0.294431 7 C pz + 27 0.252628 3 C pz 14 -0.241027 2 C pz + 5 0.228125 1 C pz 63 -0.216628 7 C pz + 18 -0.207732 2 C pz 9 0.192503 1 C pz + 113 0.152558 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.435040D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426154 4 C pz 54 0.377567 6 C pz + 9 -0.311594 1 C pz 63 -0.279789 7 C pz + 99 0.266565 11 C pz 32 0.263971 4 C pz + 72 -0.264669 8 O pz 95 0.264291 11 C pz + 50 0.217304 6 C pz 68 -0.213484 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277622D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501060 1 C pz 18 0.488106 2 C pz + 27 -0.476145 3 C pz 63 -0.456237 7 C pz + 59 -0.302769 7 C pz 5 0.271363 1 C pz + 14 0.263622 2 C pz 23 -0.253288 3 C pz + 105 0.151223 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698409D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575430 12 C px 129 0.552336 19 H s + 102 0.482904 12 C px 133 -0.474665 21 H s + 79 -0.449105 9 O px 75 -0.335253 9 O px + 43 0.311548 5 C px 61 -0.283473 7 C px + 15 0.267008 2 C s 51 -0.249386 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116782D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380625 14 H s 87 -0.852697 10 O s + 42 -0.665117 5 C s 129 0.542618 19 H s + 96 0.495151 11 C s 52 0.473932 6 C px + 88 0.449806 10 O px 60 -0.438461 7 C s + 133 0.370364 21 H s 33 -0.333143 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200984D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594723 11 C pz 36 -0.528047 4 C pz + 95 0.428008 11 C pz 27 0.395073 3 C pz + 18 0.368601 2 C pz 72 -0.364770 8 O pz + 54 -0.333104 6 C pz 68 -0.249072 8 O pz + 32 -0.224566 4 C pz 90 -0.214291 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333322D-01 + MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198964 18 H s 33 -1.003959 4 C s + 125 0.964887 17 H s 123 0.911928 16 H s + 24 -0.833626 3 C s 15 -0.603799 2 C s + 42 0.600063 5 C s 121 0.548154 15 H s + 34 -0.497582 4 C px 6 -0.464666 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568644D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361285 5 C s 133 -1.361141 21 H s + 131 -0.993644 20 H s 129 -0.916643 19 H s + 119 0.583525 14 H s 105 -0.511495 12 C s + 123 -0.463775 16 H s 44 0.366595 5 C py + 16 0.337200 2 C px 114 0.325550 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852985D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 -1.388555 17 H s 123 1.363814 16 H s + 24 1.299674 3 C s 15 -0.874725 2 C s + 131 -0.871970 20 H s 121 -0.855173 15 H s + 26 -0.658774 3 C py 16 -0.620406 2 C px + 17 -0.547589 2 C py 7 -0.525553 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954869D-01 + MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412837 20 H s 45 -1.022793 5 C pz + 127 0.860706 18 H s 33 -0.808019 4 C s + 121 -0.794316 15 H s 129 -0.794526 19 H s + 133 -0.721004 21 H s 6 0.714644 1 C s + 123 0.593618 16 H s 24 0.543795 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139866D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914463 18 H s 123 -1.616020 16 H s + 6 1.434469 1 C s 34 -1.347087 4 C px + 16 1.217729 2 C px 33 -0.869276 4 C s + 60 0.715580 7 C s 131 -0.598611 20 H s + 35 0.591933 4 C py 51 -0.585426 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201957D-01 + MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.370222 17 H s 26 1.193454 3 C py + 121 -1.132042 15 H s 43 -0.998254 5 C px + 129 -1.001601 19 H s 133 0.956312 21 H s + 7 -0.870472 1 C px 62 0.842357 7 C py + 16 -0.837380 2 C px 15 0.786437 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308524D-01 + MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396136 15 H s 129 -1.328955 19 H s + 43 -1.124209 5 C px 125 -1.121399 17 H s + 133 1.076327 21 H s 26 -1.048355 3 C py + 7 1.017684 1 C px 60 0.744658 7 C s + 51 -0.695825 6 C s 52 -0.695214 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512454D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.716575 12 C s 44 1.073666 5 C py + 15 -0.902734 2 C s 114 -0.870759 13 O s + 121 0.802079 15 H s 131 -0.601360 20 H s + 8 0.524157 1 C py 35 0.521897 4 C py + 9 -0.504889 1 C pz 60 0.501786 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717806D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664862 7 C py 121 0.662982 15 H s + 8 0.654737 1 C py 54 -0.635767 6 C pz + 114 -0.604984 13 O s 24 0.595988 3 C s + 15 -0.570185 2 C s 35 0.530181 4 C py + 96 -0.499330 11 C s 18 -0.458782 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061984D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.216255 12 C s 42 -1.995282 5 C s + 44 1.630490 5 C py 107 1.487523 12 C py + 45 -1.017141 5 C pz 33 -0.690158 4 C s + 108 -0.685695 12 C pz 96 0.673126 11 C s + 17 -0.526979 2 C py 16 0.424923 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211803D-01 + MO Center= 4.3D-01, -1.2D+00, -6.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.867730 7 C s 33 -1.775337 4 C s + 24 1.662922 3 C s 26 1.270310 3 C py + 34 1.142930 4 C px 96 1.093674 11 C s + 51 -1.026703 6 C s 69 -1.006110 8 O s + 15 -0.992018 2 C s 17 -0.952629 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292361D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129514 11 C s 6 1.575974 1 C s + 60 -1.354941 7 C s 52 1.100555 6 C px + 25 0.880102 3 C px 33 -0.844901 4 C s + 87 -0.762185 10 O s 89 0.757342 10 O py + 62 0.733314 7 C py 15 0.700915 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576111D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.848744 11 C s 33 1.703653 4 C s + 6 -1.498286 1 C s 69 -1.323680 8 O s + 25 -1.299629 3 C px 97 -1.035849 11 C px + 34 -1.027437 4 C px 17 0.897013 2 C py + 53 -0.865791 6 C py 78 -0.833976 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849767D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.700616 7 C s 78 -1.678107 9 O s + 108 1.643979 12 C pz 96 -1.205227 11 C s + 33 -1.105658 4 C s 105 1.070047 12 C s + 42 1.042046 5 C s 107 -1.038675 12 C py + 8 -0.961473 1 C py 53 -0.869030 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.986150D-01 + MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.680829 2 C s 35 -2.060105 4 C py + 24 -1.980228 3 C s 6 1.504723 1 C s + 97 -1.425771 11 C px 7 1.332842 1 C px + 17 -1.334092 2 C py 52 -1.339457 6 C px + 33 -1.090620 4 C s 69 -0.979765 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988648D-01 + MO Center= 2.2D-01, 8.2D-03, 2.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.856171 6 C py 8 1.805606 1 C py + 24 1.802163 3 C s 60 -1.616038 7 C s + 108 1.602355 12 C pz 78 -1.252902 9 O s + 114 1.182063 13 O s 51 -1.071703 6 C s + 7 -0.890576 1 C px 34 0.823051 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388707D-01 + MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.595856 7 C s 51 2.256068 6 C s + 17 -1.559463 2 C py 108 1.428028 12 C pz + 98 1.382537 11 C py 6 -1.326885 1 C s + 8 -1.136856 1 C py 116 1.142066 13 O py + 53 -1.079243 6 C py 107 1.053881 12 C py + + +------------------------------------------------------------ +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 9 0 4617 4617 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02006306 y = -0.01456793 z = 0.09015133 + + moments of inertia (a.u.) + ------------------ + 2437.530782331296 72.074617390560 53.575205046855 + 72.074617390560 1555.723388260444 -51.621022183652 + 53.575205046855 -51.621022183652 3616.238570764435 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.778998 0.000000 1.913931 + 1 0 1 0 0.244024 0.000000 1.257217 + 1 0 0 1 -0.907273 0.000000 6.634940 + + 2 2 0 0 -53.228938 0.000000 735.541163 + 2 1 1 0 -7.290042 0.000000 -50.317866 + 2 1 0 1 0.056555 0.000000 -31.167579 + 2 0 2 0 -44.773568 0.000000 1259.550000 + 2 0 1 1 -3.501644 0.000000 13.906278 + 2 0 0 2 -62.370850 0.000000 99.524301 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-2.3D-07 hess= 1.2D-07 energy= -644.675707 mode=accept + new step= 1.00 predicted energy= -644.675707 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806997 -2.30196466 0.18315146 + 2 C 6.0000 1.97046148 -0.86425678 -0.34451626 + 3 C 6.0000 0.88978703 -2.95248874 0.14351227 + 4 C 6.0000 2.04322763 -2.22875589 -0.12447070 + 5 C 6.0000 0.43339088 3.44767201 -0.29921903 + 6 C 6.0000 -0.42438071 -0.92753171 -0.04146624 + 7 C 6.0000 0.74807700 -0.22001657 -0.29979057 + 8 O 8.0000 -2.77945827 -1.00914352 0.26231338 + 9 O 8.0000 0.47043305 1.86760950 1.52352055 + 10 O 8.0000 -1.88524916 0.96536540 -0.23934025 + 11 C 6.0000 -1.78393794 -0.35640418 0.01522933 + 12 C 6.0000 0.53721557 2.11130328 0.34519234 + 13 O 8.0000 0.75832376 1.13806548 -0.59279907 + 14 H 1.0000 -2.78479083 1.27826333 -0.17227027 + 15 H 1.0000 -1.22962771 -2.84250816 0.38603501 + 16 H 1.0000 2.84612126 -0.28543743 -0.55474381 + 17 H 1.0000 0.93938127 -4.00857323 0.31804276 + 18 H 1.0000 2.99483396 -2.72178533 -0.16017044 + 19 H 1.0000 -0.40775002 3.44779652 -0.97880012 + 20 H 1.0000 0.30249467 4.20660976 0.45486562 + 21 H 1.0000 1.32512516 3.65040979 -0.87719171 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7375177107 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9139306048 1.2572173020 6.6349404213 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675706610065 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619962 -4.350082 0.346106 -0.000000 0.000009 0.000028 + 2 C 3.723632 -1.633208 -0.651041 0.000002 -0.000004 -0.000015 + 3 C 1.681454 -5.579395 0.271199 -0.000006 -0.000002 0.000004 + 4 C 3.861140 -4.211738 -0.235216 0.000008 0.000002 -0.000008 + 5 C 0.818990 6.515155 -0.565442 -0.000012 -0.000001 0.000019 + 6 C -0.801963 -1.752781 -0.078360 -0.000011 0.000003 -0.000012 + 7 C 1.413661 -0.415771 -0.566522 -0.000015 -0.000004 0.000016 + 8 O -5.252415 -1.907005 0.495700 0.000044 0.000022 0.000015 + 9 O 0.888990 3.529270 2.879036 0.000008 0.000017 -0.000008 + 10 O -3.562604 1.824276 -0.452287 0.000049 -0.000007 0.000028 + 11 C -3.371154 -0.673506 0.028779 -0.000018 -0.000022 -0.000003 + 12 C 1.015190 3.989785 0.652319 0.000003 -0.000003 0.000019 + 13 O 1.433024 2.150632 -1.120228 -0.000002 0.000001 -0.000032 + 14 H -5.262492 2.415567 -0.325544 -0.000052 0.000008 -0.000029 + 15 H -2.323659 -5.371562 0.729500 -0.000006 -0.000007 -0.000019 + 16 H 5.378389 -0.539399 -1.048314 0.000002 0.000002 0.000018 + 17 H 1.775173 -7.575105 0.601014 -0.000001 -0.000001 -0.000004 + 18 H 5.659416 -5.143428 -0.302678 -0.000000 -0.000004 -0.000008 + 19 H -0.770536 6.515391 -1.849664 0.000010 -0.000013 -0.000012 + 20 H 0.571632 7.949340 0.859571 -0.000006 0.000001 0.000000 + 21 H 2.504123 6.898274 -1.657652 0.000004 0.000002 0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 12.92 | + ---------------------------------------- + | WALL | 0.07 | 12.99 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -644.67570661 -1.1D-07 0.00005 0.00001 0.00058 0.00177 830.8 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 0.00000 + 2 Stretch 1 6 1.39599 0.00000 + 3 Stretch 1 15 1.07059 0.00001 + 4 Stretch 2 4 1.38404 0.00000 + 5 Stretch 2 7 1.38249 0.00001 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38781 0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48725 -0.00001 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07785 0.00000 + 13 Stretch 5 21 1.08182 0.00000 + 14 Stretch 6 7 1.39354 -0.00001 + 15 Stretch 6 11 1.47574 -0.00002 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21580 -0.00004 + 18 Stretch 9 12 1.20512 -0.00001 + 19 Stretch 10 11 1.34987 0.00000 + 20 Stretch 10 14 0.95477 0.00005 + 21 Stretch 12 13 1.36964 0.00002 + 22 Bend 1 3 4 119.52018 -0.00000 + 23 Bend 1 3 17 120.01921 0.00000 + 24 Bend 1 6 7 118.14141 0.00000 + 25 Bend 1 6 11 116.00266 -0.00000 + 26 Bend 2 4 3 120.07487 -0.00000 + 27 Bend 2 4 18 119.64613 0.00000 + 28 Bend 2 7 6 120.88516 0.00000 + 29 Bend 2 7 13 116.24200 0.00000 + 30 Bend 3 1 6 121.32526 -0.00000 + 31 Bend 3 1 15 120.67273 -0.00000 + 32 Bend 3 4 18 120.27887 0.00000 + 33 Bend 4 2 7 120.05055 -0.00000 + 34 Bend 4 2 16 121.41769 0.00000 + 35 Bend 4 3 17 120.46059 0.00000 + 36 Bend 5 12 9 126.97669 -0.00001 + 37 Bend 5 12 13 110.67234 -0.00001 + 38 Bend 6 1 15 118.00186 0.00000 + 39 Bend 6 7 13 122.79091 -0.00000 + 40 Bend 6 11 8 123.66825 -0.00001 + 41 Bend 6 11 10 116.15843 0.00001 + 42 Bend 7 2 16 118.53142 0.00000 + 43 Bend 7 6 11 125.85567 0.00000 + 44 Bend 7 13 12 123.29562 0.00000 + 45 Bend 8 11 10 120.17050 0.00000 + 46 Bend 9 12 13 122.33568 0.00001 + 47 Bend 11 10 14 112.23237 -0.00000 + 48 Bend 12 5 19 109.06888 -0.00001 + 49 Bend 12 5 20 109.75669 0.00000 + 50 Bend 12 5 21 110.01923 -0.00000 + 51 Bend 19 5 20 110.18967 0.00000 + 52 Bend 19 5 21 107.78215 -0.00000 + 53 Bend 20 5 21 109.99415 0.00000 + 54 Torsion 1 3 4 2 0.26117 0.00000 + 55 Torsion 1 3 4 18 -179.87294 0.00000 + 56 Torsion 1 6 7 2 0.59313 -0.00000 + 57 Torsion 1 6 7 13 177.17680 -0.00000 + 58 Torsion 1 6 11 8 1.22124 0.00001 + 59 Torsion 1 6 11 10 -178.16792 0.00001 + 60 Torsion 2 4 3 17 -179.79556 -0.00000 + 61 Torsion 2 7 6 11 -179.21687 0.00000 + 62 Torsion 2 7 13 12 -109.74680 -0.00000 + 63 Torsion 3 1 6 7 -0.43097 -0.00000 + 64 Torsion 3 1 6 11 179.39769 -0.00000 + 65 Torsion 3 4 2 7 -0.10040 -0.00000 + 66 Torsion 3 4 2 16 -179.88675 -0.00000 + 67 Torsion 4 2 7 6 -0.33593 0.00000 + 68 Torsion 4 2 7 13 -177.13421 0.00001 + 69 Torsion 4 3 1 6 0.00996 0.00000 + 70 Torsion 4 3 1 15 179.86280 -0.00001 + 71 Torsion 5 12 13 7 -172.52154 0.00001 + 72 Torsion 6 1 3 17 -179.93356 0.00000 + 73 Torsion 6 7 2 16 179.45654 0.00000 + 74 Torsion 6 7 13 12 73.52182 -0.00000 + 75 Torsion 6 11 10 14 -178.96510 -0.00002 + 76 Torsion 7 2 4 18 -179.96714 -0.00000 + 77 Torsion 7 6 1 15 179.71238 0.00001 + 78 Torsion 7 6 11 8 -178.96517 0.00000 + 79 Torsion 7 6 11 10 1.64567 0.00001 + 80 Torsion 7 13 12 9 8.80892 0.00000 + 81 Torsion 8 11 10 14 1.62293 -0.00001 + 82 Torsion 9 12 5 19 -119.76943 -0.00001 + 83 Torsion 9 12 5 20 1.03846 -0.00000 + 84 Torsion 9 12 5 21 122.20563 -0.00000 + 85 Torsion 11 6 1 15 -0.45896 0.00000 + 86 Torsion 11 6 7 13 -2.63320 -0.00000 + 87 Torsion 13 7 2 16 2.65826 0.00001 + 88 Torsion 13 12 5 19 61.63773 -0.00001 + 89 Torsion 13 12 5 20 -177.55438 -0.00001 + 90 Torsion 13 12 5 21 -56.38721 -0.00001 + 91 Torsion 15 1 3 17 -0.08072 -0.00000 + 92 Torsion 16 2 4 18 0.24651 -0.00000 + 93 Torsion 17 3 4 18 0.07032 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -644.67570661 -1.1D-07 0.00005 0.00001 0.00058 0.00177 830.8 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 0.00000 + 2 Stretch 1 6 1.39599 0.00000 + 3 Stretch 1 15 1.07059 0.00001 + 4 Stretch 2 4 1.38404 0.00000 + 5 Stretch 2 7 1.38249 0.00001 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38781 0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48725 -0.00001 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07785 0.00000 + 13 Stretch 5 21 1.08182 0.00000 + 14 Stretch 6 7 1.39354 -0.00001 + 15 Stretch 6 11 1.47574 -0.00002 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21580 -0.00004 + 18 Stretch 9 12 1.20512 -0.00001 + 19 Stretch 10 11 1.34987 0.00000 + 20 Stretch 10 14 0.95477 0.00005 + 21 Stretch 12 13 1.36964 0.00002 + 22 Bend 1 3 4 119.52018 -0.00000 + 23 Bend 1 3 17 120.01921 0.00000 + 24 Bend 1 6 7 118.14141 0.00000 + 25 Bend 1 6 11 116.00266 -0.00000 + 26 Bend 2 4 3 120.07487 -0.00000 + 27 Bend 2 4 18 119.64613 0.00000 + 28 Bend 2 7 6 120.88516 0.00000 + 29 Bend 2 7 13 116.24200 0.00000 + 30 Bend 3 1 6 121.32526 -0.00000 + 31 Bend 3 1 15 120.67273 -0.00000 + 32 Bend 3 4 18 120.27887 0.00000 + 33 Bend 4 2 7 120.05055 -0.00000 + 34 Bend 4 2 16 121.41769 0.00000 + 35 Bend 4 3 17 120.46059 0.00000 + 36 Bend 5 12 9 126.97669 -0.00001 + 37 Bend 5 12 13 110.67234 -0.00001 + 38 Bend 6 1 15 118.00186 0.00000 + 39 Bend 6 7 13 122.79091 -0.00000 + 40 Bend 6 11 8 123.66825 -0.00001 + 41 Bend 6 11 10 116.15843 0.00001 + 42 Bend 7 2 16 118.53142 0.00000 + 43 Bend 7 6 11 125.85567 0.00000 + 44 Bend 7 13 12 123.29562 0.00000 + 45 Bend 8 11 10 120.17050 0.00000 + 46 Bend 9 12 13 122.33568 0.00001 + 47 Bend 11 10 14 112.23237 -0.00000 + 48 Bend 12 5 19 109.06888 -0.00001 + 49 Bend 12 5 20 109.75669 0.00000 + 50 Bend 12 5 21 110.01923 -0.00000 + 51 Bend 19 5 20 110.18967 0.00000 + 52 Bend 19 5 21 107.78215 -0.00000 + 53 Bend 20 5 21 109.99415 0.00000 + 54 Torsion 1 3 4 2 0.26117 0.00000 + 55 Torsion 1 3 4 18 -179.87294 0.00000 + 56 Torsion 1 6 7 2 0.59313 -0.00000 + 57 Torsion 1 6 7 13 177.17680 -0.00000 + 58 Torsion 1 6 11 8 1.22124 0.00001 + 59 Torsion 1 6 11 10 -178.16792 0.00001 + 60 Torsion 2 4 3 17 -179.79556 -0.00000 + 61 Torsion 2 7 6 11 -179.21687 0.00000 + 62 Torsion 2 7 13 12 -109.74680 -0.00000 + 63 Torsion 3 1 6 7 -0.43097 -0.00000 + 64 Torsion 3 1 6 11 179.39769 -0.00000 + 65 Torsion 3 4 2 7 -0.10040 -0.00000 + 66 Torsion 3 4 2 16 -179.88675 -0.00000 + 67 Torsion 4 2 7 6 -0.33593 0.00000 + 68 Torsion 4 2 7 13 -177.13421 0.00001 + 69 Torsion 4 3 1 6 0.00996 0.00000 + 70 Torsion 4 3 1 15 179.86280 -0.00001 + 71 Torsion 5 12 13 7 -172.52154 0.00001 + 72 Torsion 6 1 3 17 -179.93356 0.00000 + 73 Torsion 6 7 2 16 179.45654 0.00000 + 74 Torsion 6 7 13 12 73.52182 -0.00000 + 75 Torsion 6 11 10 14 -178.96510 -0.00002 + 76 Torsion 7 2 4 18 -179.96714 -0.00000 + 77 Torsion 7 6 1 15 179.71238 0.00001 + 78 Torsion 7 6 11 8 -178.96517 0.00000 + 79 Torsion 7 6 11 10 1.64567 0.00001 + 80 Torsion 7 13 12 9 8.80892 0.00000 + 81 Torsion 8 11 10 14 1.62293 -0.00001 + 82 Torsion 9 12 5 19 -119.76943 -0.00001 + 83 Torsion 9 12 5 20 1.03846 -0.00000 + 84 Torsion 9 12 5 21 122.20563 -0.00000 + 85 Torsion 11 6 1 15 -0.45896 0.00000 + 86 Torsion 11 6 7 13 -2.63320 -0.00000 + 87 Torsion 13 7 2 16 2.65826 0.00001 + 88 Torsion 13 12 5 19 61.63773 -0.00001 + 89 Torsion 13 12 5 20 -177.55438 -0.00001 + 90 Torsion 13 12 5 21 -56.38721 -0.00001 + 91 Torsion 15 1 3 17 -0.08072 -0.00000 + 92 Torsion 16 2 4 18 0.24651 -0.00000 + 93 Torsion 17 3 4 18 0.07032 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806997 -2.30196466 0.18315146 + 2 C 6.0000 1.97046148 -0.86425678 -0.34451626 + 3 C 6.0000 0.88978703 -2.95248874 0.14351227 + 4 C 6.0000 2.04322763 -2.22875589 -0.12447070 + 5 C 6.0000 0.43339088 3.44767201 -0.29921903 + 6 C 6.0000 -0.42438071 -0.92753171 -0.04146624 + 7 C 6.0000 0.74807700 -0.22001657 -0.29979057 + 8 O 8.0000 -2.77945827 -1.00914352 0.26231338 + 9 O 8.0000 0.47043305 1.86760950 1.52352055 + 10 O 8.0000 -1.88524916 0.96536540 -0.23934025 + 11 C 6.0000 -1.78393794 -0.35640418 0.01522933 + 12 C 6.0000 0.53721557 2.11130328 0.34519234 + 13 O 8.0000 0.75832376 1.13806548 -0.59279907 + 14 H 1.0000 -2.78479083 1.27826333 -0.17227027 + 15 H 1.0000 -1.22962771 -2.84250816 0.38603501 + 16 H 1.0000 2.84612126 -0.28543743 -0.55474381 + 17 H 1.0000 0.93938127 -4.00857323 0.31804276 + 18 H 1.0000 2.99483396 -2.72178533 -0.16017044 + 19 H 1.0000 -0.40775002 3.44779652 -0.97880012 + 20 H 1.0000 0.30249467 4.20660976 0.45486562 + 21 H 1.0000 1.32512516 3.65040979 -0.87719171 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7375177107 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9139306048 1.2572173020 6.6349404213 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.01703 + 2 Stretch 1 6 1.39599 -0.00912 + 3 Stretch 1 15 1.07059 -0.01873 + 4 Stretch 2 4 1.38404 -0.00955 + 5 Stretch 2 7 1.38249 -0.01808 + 6 Stretch 2 16 1.07052 -0.01600 + 7 Stretch 3 4 1.38781 -0.00545 + 8 Stretch 3 17 1.07156 -0.01590 + 9 Stretch 4 18 1.07234 -0.01479 + 10 Stretch 5 12 1.48725 -0.01206 + 11 Stretch 5 19 1.08136 -0.01154 + 12 Stretch 5 20 1.07785 -0.01667 + 13 Stretch 5 21 1.08182 -0.01060 + 14 Stretch 6 7 1.39354 -0.00777 + 15 Stretch 6 11 1.47574 -0.00926 + 16 Stretch 7 13 1.38937 -0.00757 + 17 Stretch 8 11 1.21580 -0.00307 + 18 Stretch 9 12 1.20512 -0.01894 + 19 Stretch 10 11 1.34987 0.00605 + 20 Stretch 10 14 0.95477 -0.02586 + 21 Stretch 12 13 1.36964 -0.02036 + 22 Bend 1 3 4 119.52018 -0.55623 + 23 Bend 1 3 17 120.01921 0.15821 + 24 Bend 1 6 7 118.14141 -0.15567 + 25 Bend 1 6 11 116.00266 -0.52154 + 26 Bend 2 4 3 120.07487 0.17936 + 27 Bend 2 4 18 119.64613 -0.41352 + 28 Bend 2 7 6 120.88516 -0.08843 + 29 Bend 2 7 13 116.24200 -0.03701 + 30 Bend 3 1 6 121.32526 0.49189 + 31 Bend 3 1 15 120.67273 1.70134 + 32 Bend 3 4 18 120.27887 0.23419 + 33 Bend 4 2 7 120.05055 0.14469 + 34 Bend 4 2 16 121.41769 1.58680 + 35 Bend 4 3 17 120.46059 0.39805 + 36 Bend 5 12 9 126.97669 2.63199 + 37 Bend 5 12 13 110.67234 1.91355 + 38 Bend 6 1 15 118.00186 -2.19323 + 39 Bend 6 7 13 122.79091 0.09413 + 40 Bend 6 11 8 123.66825 -1.35169 + 41 Bend 6 11 10 116.15843 1.17780 + 42 Bend 7 2 16 118.53142 -1.73013 + 43 Bend 7 6 11 125.85567 0.67835 + 44 Bend 7 13 12 123.29562 10.77300 + 45 Bend 8 11 10 120.17050 0.17548 + 46 Bend 9 12 13 122.33568 -4.55928 + 47 Bend 11 10 14 112.23237 9.08858 + 48 Bend 12 5 19 109.06888 -0.81912 + 49 Bend 12 5 20 109.75669 0.45944 + 50 Bend 12 5 21 110.01923 0.16722 + 51 Bend 19 5 20 110.18967 1.72437 + 52 Bend 19 5 21 107.78215 -2.90178 + 53 Bend 20 5 21 109.99415 1.37659 + 54 Torsion 1 3 4 2 0.26117 -0.06421 + 55 Torsion 1 3 4 18 -179.87294 -0.04788 + 56 Torsion 1 6 7 2 0.59313 -0.98913 + 57 Torsion 1 6 7 13 177.17680 -1.72077 + 58 Torsion 1 6 11 8 1.22124 -1.73235 + 59 Torsion 1 6 11 10 -178.16792 -1.88932 + 60 Torsion 2 4 3 17 -179.79556 -0.04107 + 61 Torsion 2 7 6 11 -179.21687 -1.24358 + 62 Torsion 2 7 13 12 -109.74680 -13.50339 + 63 Torsion 3 1 6 7 -0.43097 0.32644 + 64 Torsion 3 1 6 11 179.39769 0.56112 + 65 Torsion 3 4 2 7 -0.10040 -0.58933 + 66 Torsion 3 4 2 16 -179.88675 0.09615 + 67 Torsion 4 2 7 6 -0.33593 1.13070 + 68 Torsion 4 2 7 13 -177.13421 1.81285 + 69 Torsion 4 3 1 6 0.00996 0.19509 + 70 Torsion 4 3 1 15 179.86280 0.19195 + 71 Torsion 5 12 13 7 -172.52154 5.06687 + 72 Torsion 6 1 3 17 -179.93356 0.17186 + 73 Torsion 6 7 2 16 179.45654 0.44929 + 74 Torsion 6 7 13 12 73.52182 -12.80188 + 75 Torsion 6 11 10 14 -178.96510 1.17197 + 76 Torsion 7 2 4 18 -179.96714 -0.60654 + 77 Torsion 7 6 1 15 179.71238 0.32402 + 78 Torsion 7 6 11 8 -178.96517 -1.48139 + 79 Torsion 7 6 11 10 1.64567 -1.63835 + 80 Torsion 7 13 12 9 8.80892 5.95692 + 81 Torsion 8 11 10 14 1.62293 1.03398 + 82 Torsion 9 12 5 19 -119.76943 0.77696 + 83 Torsion 9 12 5 20 1.03846 2.66834 + 84 Torsion 9 12 5 21 122.20563 4.75467 + 85 Torsion 11 6 1 15 -0.45896 0.55870 + 86 Torsion 11 6 7 13 -2.63320 -1.97522 + 87 Torsion 13 7 2 16 2.65826 1.13144 + 88 Torsion 13 12 5 19 61.63773 1.75755 + 89 Torsion 13 12 5 20 -177.55438 3.64893 + 90 Torsion 13 12 5 21 -56.38721 5.73526 + 91 Torsion 15 1 3 17 -0.08072 0.16872 + 92 Torsion 16 2 4 18 0.24651 0.07894 + 93 Torsion 17 3 4 18 0.07032 -0.02474 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.61024 | 1.38128 + 4 C | 2 C | 2.61546 | 1.38404 + 4 C | 3 C | 2.62259 | 1.38781 + 6 C | 1 C | 2.63804 | 1.39599 + 7 C | 2 C | 2.61252 | 1.38249 + 7 C | 6 C | 2.63342 | 1.39354 + 11 C | 6 C | 2.78874 | 1.47574 + 11 C | 8 O | 2.29754 | 1.21580 + 11 C | 10 O | 2.55088 | 1.34987 + 12 C | 5 C | 2.81050 | 1.48725 + 12 C | 9 O | 2.27734 | 1.20512 + 13 O | 7 C | 2.62553 | 1.38937 + 13 O | 12 C | 2.58824 | 1.36964 + 14 H | 10 O | 1.80425 | 0.95477 + 15 H | 1 C | 2.02312 | 1.07059 + 16 H | 2 C | 2.02298 | 1.07052 + 17 H | 3 C | 2.02495 | 1.07156 + 18 H | 4 C | 2.02642 | 1.07234 + 19 H | 5 C | 2.04348 | 1.08136 + 20 H | 5 C | 2.03684 | 1.07785 + 21 H | 5 C | 2.04435 | 1.08182 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 121.33 + 3 C | 1 C | 15 H | 120.67 + 6 C | 1 C | 15 H | 118.00 + 4 C | 2 C | 7 C | 120.05 + 4 C | 2 C | 16 H | 121.42 + 7 C | 2 C | 16 H | 118.53 + 1 C | 3 C | 4 C | 119.52 + 1 C | 3 C | 17 H | 120.02 + 4 C | 3 C | 17 H | 120.46 + 2 C | 4 C | 3 C | 120.07 + 2 C | 4 C | 18 H | 119.65 + 3 C | 4 C | 18 H | 120.28 + 12 C | 5 C | 19 H | 109.07 + 12 C | 5 C | 20 H | 109.76 + 12 C | 5 C | 21 H | 110.02 + 19 H | 5 C | 20 H | 110.19 + 19 H | 5 C | 21 H | 107.78 + 20 H | 5 C | 21 H | 109.99 + 1 C | 6 C | 7 C | 118.14 + 1 C | 6 C | 11 C | 116.00 + 7 C | 6 C | 11 C | 125.86 + 2 C | 7 C | 6 C | 120.89 + 2 C | 7 C | 13 O | 116.24 + 6 C | 7 C | 13 O | 122.79 + 11 C | 10 O | 14 H | 112.23 + 6 C | 11 C | 8 O | 123.67 + 6 C | 11 C | 10 O | 116.16 + 8 O | 11 C | 10 O | 120.17 + 5 C | 12 C | 9 O | 126.98 + 5 C | 12 C | 13 O | 110.67 + 9 O | 12 C | 13 O | 122.34 + 7 C | 13 O | 12 C | 123.30 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + Task times cpu: 715.4s wall: 830.2s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 7055 7055 7.75e+05 3.45e+05 1.08e+05 0 0 6357 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.17e+09 6.46e+08 1.92e+08 0.00e+00 0.00e+00 5.09e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2049672 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 28 + current total bytes 0 0 + maximum total bytes 94080 22512504 + maximum total K-bytes 95 22513 + maximum total M-bytes 1 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 715.4s wall: 831.3s diff --git a/kml-orca-2.9.1/b3lyp/aspirin.xyz b/kml-orca-2.9.1/b3lyp/aspirin.xyz new file mode 100644 index 0000000..13a83fb --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin.xyz @@ -0,0 +1,23 @@ +21 + +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +O -1.36167 0.82832 -0.65825 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp new file mode 100644 index 0000000..d06ab9c --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp @@ -0,0 +1,3 @@ +! rks b3lyp/g 6-31g opt + +* xyzfile 0 1 aspirin.xyz * \ No newline at end of file diff --git a/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc new file mode 100644 index 0000000..4f9bac1 --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc @@ -0,0 +1,7296 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ###################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Bioinorganic Chemistry # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ###################################################### + + + Program Version 2.9.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX + Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods + Simone Kossmann : Meta GGA functionals, improved MP2 methods + Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CI + Christoph Riplinger : Improved optimizer, TS searches, QM/MM + Barbara Sandhoefer : DKH, picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF and multireference perturbation theory + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several collegues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme : VdW corrections, initial TS optimization + and many helpful discussions + Ed Valeev : LibInt (2-el integral package), F12 methods + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + +Your calculation utilizes the basis: 6-31G +Cite in your paper: +H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. + Pople, J. Chem. Phys. 62, 2921 (1975). +Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, + D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. + (accepted, 1998) +Note: He and Ne are unpublished basis sets taken from the Gaussian program + + + +***************************************** +The coordinations will be read from file: aspirin.xyz +***************************************** + + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + +WARNING: Gradients are needed + ===> : forcing at least TightSCF + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.inp +| 1> ! rks b3lyp/g 6-31g opt +| 2> +| 3> * xyzfile 0 1 aspirin.xyz ** ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Redundant Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.141e-02 +Small eigenvalue found = 1.718e-02 +The first mode is .... 36 +The number of degrees of freedom .... 57 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.606025 + 2. B(C 3,C 2) 1.3933 0.617358 + 3. B(C 3,C 1) 1.3936 0.616603 + 4. B(C 5,C 0) 1.4051 0.591045 + 5. B(C 6,C 5) 1.4013 0.599360 + 6. B(C 6,C 1) 1.4006 0.601017 + 7. B(C 10,C 5) 1.4850 0.440740 + 8. B(C 10,O 9) 1.3438 0.663063 + 9. B(C 10,O 7) 1.2189 1.049304 + 10. B(C 11,O 8) 1.2241 1.029502 + 11. B(C 11,C 4) 1.4993 0.418150 + 12. B(O 12,C 11) 1.3900 0.559592 + 13. B(O 12,C 6) 1.3969 0.545512 + 14. B(H 13,O 9) 0.9806 0.482016 + 15. B(H 14,C 0) 1.0893 0.361000 + 16. B(H 15,C 1) 1.0865 0.364742 + 17. B(H 16,C 2) 1.0875 0.363477 + 18. B(H 17,C 3) 1.0871 0.363915 + 19. B(H 18,C 4) 1.0929 0.356274 + 20. B(H 19,C 4) 1.0945 0.354162 + 21. B(H 20,C 4) 1.0924 0.356901 + 22. A(C 5,C 0,H 14) 120.1951 0.350215 + 23. A(C 2,C 0,C 5) 120.8334 0.428594 + 24. A(C 2,C 0,H 14) 118.9714 0.351699 + 25. A(C 3,C 1,C 6) 119.9059 0.431220 + 26. A(C 6,C 1,H 15) 120.2616 0.351819 + 27. A(C 3,C 1,H 15) 119.8309 0.353346 + 28. A(C 3,C 2,H 16) 120.0625 0.353212 + 29. A(C 0,C 2,H 16) 119.8610 0.352106 + 30. A(C 0,C 2,C 3) 120.0764 0.431958 + 31. A(C 1,C 3,H 17) 120.0596 0.353210 + 32. A(C 1,C 3,C 2) 119.8955 0.433304 + 33. A(C 2,C 3,H 17) 120.0447 0.353284 + 34. A(H 18,C 4,H 20) 110.6839 0.289946 + 35. A(C 11,C 4,H 20) 109.8520 0.329913 + 36. A(H 18,C 4,H 19) 108.4653 0.289596 + 37. A(C 11,C 4,H 19) 109.2973 0.329493 + 38. A(H 19,C 4,H 20) 108.6176 0.289676 + 39. A(C 11,C 4,H 18) 109.8880 0.329817 + 40. A(C 0,C 5,C 10) 116.5242 0.404977 + 41. A(C 0,C 5,C 6) 118.2971 0.427745 + 42. A(C 6,C 5,C 10) 125.1773 0.405978 + 43. A(C 5,C 6,O 12) 122.6968 0.418917 + 44. A(C 1,C 6,O 12) 116.2790 0.419123 + 45. A(C 1,C 6,C 5) 120.9736 0.429030 + 46. A(C 10,O 9,H 13) 103.1438 0.369568 + 47. A(O 7,C 10,O 9) 119.9950 0.477192 + 48. A(C 5,C 10,O 9) 114.9806 0.410639 + 49. A(C 5,C 10,O 7) 125.0199 0.445853 + 50. A(C 4,C 11,O 12) 108.7588 0.394858 + 51. A(C 4,C 11,O 8) 124.3447 0.440111 + 52. A(O 8,C 11,O 12) 126.8950 0.460960 + 53. A(C 6,O 12,C 11) 112.5226 0.411157 + 54. D(C 3,C 2,C 0,H 14) 179.6708 0.025346 + 55. D(H 16,C 2,C 0,C 5) 179.8946 0.025346 + 56. D(H 16,C 2,C 0,H 14) -0.2494 0.025346 + 57. D(C 3,C 2,C 0,C 5) -0.1851 0.025346 + 58. D(H 17,C 3,C 1,C 6) -179.3606 0.026291 + 59. D(C 1,C 3,C 2,H 16) -179.7545 0.026360 + 60. D(C 2,C 3,C 1,C 6) 0.4889 0.026291 + 61. D(H 17,C 3,C 2,H 16) 0.0951 0.026360 + 62. D(H 17,C 3,C 2,C 0) -179.8251 0.026360 + 63. D(C 2,C 3,C 1,H 15) -179.9829 0.026291 + 64. D(H 17,C 3,C 1,H 15) 0.1676 0.026291 + 65. D(C 1,C 3,C 2,C 0) 0.3254 0.026360 + 66. D(C 6,C 5,C 0,H 14) 179.3884 0.024045 + 67. D(C 10,C 5,C 0,C 2) 178.8366 0.024045 + 68. D(C 6,C 5,C 0,C 2) -0.7574 0.024045 + 69. D(C 10,C 5,C 0,H 14) -1.0177 0.024045 + 70. D(O 12,C 6,C 5,C 10) -0.6580 0.024762 + 71. D(C 1,C 6,C 5,C 10) -177.9733 0.024762 + 72. D(C 1,C 6,C 5,C 0) 1.5823 0.024762 + 73. D(O 12,C 6,C 1,H 15) 1.5268 0.024906 + 74. D(O 12,C 6,C 1,C 3) -178.9471 0.024906 + 75. D(O 12,C 6,C 5,C 0) 178.8976 0.024762 + 76. D(C 5,C 6,C 1,H 15) 179.0072 0.024906 + 77. D(C 5,C 6,C 1,C 3) -1.4666 0.024906 + 78. D(O 7,C 10,O 9,H 13) 0.5890 0.032601 + 79. D(C 5,C 10,O 9,H 13) 179.8629 0.032601 + 80. D(O 9,C 10,C 5,C 6) 3.2840 0.013253 + 81. D(O 9,C 10,C 5,C 0) -176.2786 0.013253 + 82. D(O 7,C 10,C 5,C 6) -177.4838 0.013253 + 83. D(O 7,C 10,C 5,C 0) 2.9536 0.013253 + 84. D(O 8,C 11,C 4,H 18) -120.5464 0.012933 + 85. D(O 12,C 11,C 4,H 20) -62.1225 0.012933 + 86. D(O 12,C 11,C 4,H 19) 178.7967 0.012933 + 87. D(O 12,C 11,C 4,H 18) 59.8802 0.012933 + 88. D(O 8,C 11,C 4,H 20) 117.4510 0.012933 + 89. D(O 8,C 11,C 4,H 19) -1.6299 0.012933 + 90. D(C 6,O 12,C 11,O 8) 2.8520 0.022686 + 91. D(C 6,O 12,C 11,C 4) -177.5884 0.022686 + 92. D(C 11,O 12,C 6,C 5) 86.3237 0.021507 + 93. D(C 11,O 12,C 6,C 1) -96.2434 0.021507 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 93 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.056390 -0.165430 0.397270 + C 0.688900 2.028540 -0.648160 + C 2.740710 1.023270 0.125330 + C 2.057340 2.117820 -0.400160 + C -3.593960 1.032090 0.045890 + C 0.677380 -0.275070 0.150970 + C 0.002740 0.842340 -0.358870 + O 0.632930 -2.545260 0.933600 + O -1.764520 1.432520 1.565710 + O -1.248940 -1.684110 0.129750 + C 0.052780 -1.588810 0.449580 + C -2.151990 1.128410 0.445130 + O -1.361670 0.828320 -0.658250 + H -1.476520 -2.601110 0.392320 + H 2.609480 -1.011730 0.802840 + H 0.157080 2.882660 -1.058230 + H 3.807770 1.091260 0.323640 + H 2.590440 3.040810 -0.614050 + H -3.816400 0.020490 -0.302870 + H -4.224800 1.245910 0.914400 + H -3.812960 1.765760 -0.733320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.886014 -0.312617 0.750732 + 1 C 6.0000 0 12.011 1.301832 3.833385 -1.224845 + 2 C 6.0000 0 12.011 5.179191 1.933700 0.236839 + 3 C 6.0000 0 12.011 3.887809 4.002100 -0.756193 + 4 C 6.0000 0 12.011 -6.791600 1.950367 0.086720 + 5 C 6.0000 0 12.011 1.280063 -0.519807 0.285292 + 6 C 6.0000 0 12.011 0.005178 1.591792 -0.678166 + 7 O 8.0000 0 15.999 1.196064 -4.809844 1.764248 + 8 O 8.0000 0 15.999 -3.334460 2.707070 2.958763 + 9 O 8.0000 0 15.999 -2.360155 -3.182507 0.245192 + 10 C 6.0000 0 12.011 0.099740 -3.002416 0.849583 + 11 C 6.0000 0 12.011 -4.066672 2.132386 0.841174 + 12 O 8.0000 0 15.999 -2.573183 1.565298 -1.243912 + 13 H 1.0000 0 1.008 -2.790218 -4.915386 0.741377 + 14 H 1.0000 0 1.008 4.931203 -1.911893 1.517148 + 15 H 1.0000 0 1.008 0.296838 5.447438 -1.999765 + 16 H 1.0000 0 1.008 7.195642 2.062183 0.611591 + 17 H 1.0000 0 1.008 4.895222 5.746298 -1.160386 + 18 H 1.0000 0 1.008 -7.211951 0.038720 -0.572341 + 19 H 1.0000 0 1.008 -7.983715 2.354429 1.727966 + 20 H 1.0000 0 1.008 -7.205450 3.336803 -1.385774 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788630 0.000 0.000 + C 1 2 0 1.398304 59.885 0.000 + C 3 1 2 1.393260 120.076 359.837 + C 2 1 3 4.451686 103.723 195.319 + C 1 2 3 1.405117 60.949 179.978 + C 2 1 3 1.400562 59.766 180.816 + O 6 1 2 2.401718 91.994 180.042 + O 5 2 1 2.411856 48.035 63.797 + O 8 6 1 2.220178 62.035 183.121 + C 8 6 1 1.218871 30.422 182.644 + C 9 5 2 1.224057 30.882 339.065 + O 12 9 5 1.390003 126.895 179.495 + H 10 8 6 0.980625 74.755 180.134 + H 1 2 3 1.089321 178.847 352.755 + H 2 1 3 1.086513 179.842 80.621 + H 3 1 2 1.087459 119.861 179.917 + H 4 3 1 1.087132 120.045 180.175 + H 5 2 1 1.092908 110.686 310.695 + H 5 2 1 1.094526 129.382 89.110 + H 5 2 1 1.092429 86.063 200.057 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.269747 0.000 0.000 + C 1 2 0 2.642411 59.885 0.000 + C 3 1 2 2.632880 120.076 359.837 + C 2 1 3 8.412467 103.723 195.319 + C 1 2 3 2.655286 60.949 179.978 + C 2 1 3 2.646679 59.766 180.816 + O 6 1 2 4.538589 91.994 180.042 + O 5 2 1 4.557747 48.035 63.797 + O 8 6 1 4.195528 62.035 183.121 + C 8 6 1 2.303332 30.422 182.644 + C 9 5 2 2.313132 30.882 339.065 + O 12 9 5 2.626724 126.895 179.495 + H 10 8 6 1.853112 74.755 180.134 + H 1 2 3 2.058518 178.847 352.755 + H 2 1 3 2.053212 179.842 80.621 + H 3 1 2 2.054999 119.861 179.917 + H 4 3 1 2.054381 120.045 180.175 + H 5 2 1 2.065297 110.686 310.695 + H 5 2 1 2.068355 129.382 89.110 + H 5 2 1 2.064391 86.063 200.057 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 782.6611615805 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.374e-04 +Time for diagonalization ... 0.028 sec +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.033 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25848 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25848 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.68 (62.56%) +Average number of basis functions per batch ... 89.64 (67.40%) +Average number of large shells per batch ... 36.34 (71.71%) +Average number of large basis fcns per batch ... 65.84 (73.45%) +Maximum spatial batch extension ... 17.55, 19.49, 25.60 au +Average spatial batch extension ... 3.29, 3.47, 3.93 au + +Time for grid setup = 0.861 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 1.5 sec) + promolecular density results + # of electrons = 93.995068301 + EX = -81.421450878 + EC = -3.253784450 + EX+EC = -84.675235328 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.9 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.0746690315 0.000000000000 0.11258421 0.00490721 0.2714410 0.7000 + 1 -648.2766903208 -0.202021289353 0.06154757 0.00283872 0.0973933 0.7000 + ***Turning on DIIS*** + 2 -648.3423118860 -0.065621565164 0.06434474 0.00376909 0.0420455 0.0000 + 3 -648.4645945265 -0.122282640490 0.03888905 0.00187961 0.0546861 0.0000 + 4 -648.4836127948 -0.019018268375 0.01264351 0.00067916 0.0211082 0.0000 + 5 -648.4863925098 -0.002779714992 0.00327727 0.00019944 0.0035296 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -648.48648372 -0.0000912150 0.000392 0.000392 0.001529 0.000064 + *** Restarting incremental Fock matrix formation *** + 7 -648.48649725 -0.0000135281 0.000148 0.000721 0.000695 0.000032 + 8 -648.48649736 -0.0000001114 0.000157 0.000287 0.000375 0.000016 + 9 -648.48649831 -0.0000009425 0.000111 0.000254 0.000336 0.000010 + 10 -648.48649821 0.0000000924 0.000122 0.000137 0.000217 0.000006 + 11 -648.48649844 -0.0000002256 0.000016 0.000043 0.000086 0.000003 + 12 -648.48649842 0.0000000156 0.000024 0.000026 0.000051 0.000002 + 13 -648.48649845 -0.0000000270 0.000005 0.000016 0.000023 0.000001 + 14 -648.48649845 0.0000000007 0.000010 0.000011 0.000016 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97468 ( 1.4 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97468 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4641 +Average number of shells per batch ... 45.97 (56.75%) +Average number of basis functions per batch ... 81.64 (61.38%) +Average number of large shells per batch ... 32.33 (70.32%) +Average number of large basis fcns per batch ... 58.81 (72.03%) +Maximum spatial batch extension ... 18.32, 19.16, 21.17 au +Average spatial batch extension ... 2.30, 2.39, 2.56 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... -0.000024359 +Integrated number of electrons ... 93.999997540 +Previous integrated no of electrons ... 94.000873294 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -648.48652281 Eh -17646.21540 eV + +Components: +Nuclear Repulsion : 782.66116158 Eh 21297.29294 eV +Electronic Energy : -1431.14768439 Eh -38943.50834 eV + +One Electron Energy: -2436.35794682 Eh -66296.67019 eV +Two Electron Energy: 1005.21026243 Eh 27353.16185 eV + +Virial components: +Potential Energy : -1293.65111607 Eh -35202.03651 eV +Kinetic Energy : 645.16459326 Eh 17555.82110 eV +Virial Ratio : 2.00514896 + + +DFT components: +N(Alpha) : 46.999998770058 electrons +N(Beta) : 46.999998770058 electrons +N(Total) : 93.999997540116 electrons +E(X) : -65.540267517018 Eh +E(C) : -4.180973344773 Eh +E(XC) : -69.721240861791 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0006e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9162e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1843e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 9.6204e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0797e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.207992 -522.6760 + 1 2.0000 -19.204671 -522.5857 + 2 2.0000 -19.154170 -521.2115 + 3 2.0000 -19.150478 -521.1110 + 4 2.0000 -10.339365 -281.3484 + 5 2.0000 -10.335772 -281.2507 + 6 2.0000 -10.273404 -279.5535 + 7 2.0000 -10.225054 -278.2379 + 8 2.0000 -10.212103 -277.8854 + 9 2.0000 -10.211101 -277.8582 + 10 2.0000 -10.208726 -277.7936 + 11 2.0000 -10.205296 -277.7002 + 12 2.0000 -10.193345 -277.3750 + 13 2.0000 -1.145806 -31.1790 + 14 2.0000 -1.129932 -30.7470 + 15 2.0000 -1.049673 -28.5630 + 16 2.0000 -1.041303 -28.3353 + 17 2.0000 -0.883530 -24.0421 + 18 2.0000 -0.794044 -21.6070 + 19 2.0000 -0.784848 -21.3568 + 20 2.0000 -0.748229 -20.3603 + 21 2.0000 -0.683649 -18.6030 + 22 2.0000 -0.648605 -17.6495 + 23 2.0000 -0.614279 -16.7154 + 24 2.0000 -0.591145 -16.0859 + 25 2.0000 -0.533129 -14.5072 + 26 2.0000 -0.513455 -13.9718 + 27 2.0000 -0.497708 -13.5433 + 28 2.0000 -0.493178 -13.4201 + 29 2.0000 -0.480050 -13.0628 + 30 2.0000 -0.475726 -12.9452 + 31 2.0000 -0.465731 -12.6732 + 32 2.0000 -0.460927 -12.5425 + 33 2.0000 -0.451852 -12.2955 + 34 2.0000 -0.413695 -11.2572 + 35 2.0000 -0.410517 -11.1707 + 36 2.0000 -0.407047 -11.0763 + 37 2.0000 -0.396367 -10.7857 + 38 2.0000 -0.382386 -10.4053 + 39 2.0000 -0.372234 -10.1290 + 40 2.0000 -0.368636 -10.0311 + 41 2.0000 -0.327505 -8.9119 + 42 2.0000 -0.315834 -8.5943 + 43 2.0000 -0.290921 -7.9164 + 44 2.0000 -0.284126 -7.7315 + 45 2.0000 -0.275572 -7.4987 + 46 2.0000 -0.265601 -7.2274 + 47 0.0000 -0.060157 -1.6370 + 48 0.0000 -0.019596 -0.5332 + 49 0.0000 -0.008613 -0.2344 + 50 0.0000 0.043257 1.1771 + 51 0.0000 0.063861 1.7378 + 52 0.0000 0.084908 2.3105 + 53 0.0000 0.110351 3.0028 + 54 0.0000 0.131852 3.5879 + 55 0.0000 0.138753 3.7756 + 56 0.0000 0.151095 4.1115 + 57 0.0000 0.159743 4.3468 + 58 0.0000 0.167300 4.5525 + 59 0.0000 0.175140 4.7658 + 60 0.0000 0.185771 5.0551 + 61 0.0000 0.217967 5.9312 + 62 0.0000 0.234145 6.3714 + 63 0.0000 0.242914 6.6100 + 64 0.0000 0.261651 7.1199 + 65 0.0000 0.284467 7.7407 + 66 0.0000 0.316404 8.6098 + 67 0.0000 0.319641 8.6979 + 68 0.0000 0.346362 9.4250 + 69 0.0000 0.362176 9.8553 + 70 0.0000 0.393393 10.7048 + 71 0.0000 0.491272 13.3682 + 72 0.0000 0.498525 13.5655 + 73 0.0000 0.508308 13.8318 + 74 0.0000 0.531521 14.4634 + 75 0.0000 0.539472 14.6798 + 76 0.0000 0.550752 14.9867 + 77 0.0000 0.564739 15.3673 + 78 0.0000 0.577808 15.7230 + 79 0.0000 0.582754 15.8575 + 80 0.0000 0.589059 16.0291 + 81 0.0000 0.600970 16.3532 + 82 0.0000 0.612404 16.6644 + 83 0.0000 0.621338 16.9075 + 84 0.0000 0.628884 17.1128 + 85 0.0000 0.632616 17.2143 + 86 0.0000 0.645112 17.5544 + 87 0.0000 0.650357 17.6971 + 88 0.0000 0.662567 18.0294 + 89 0.0000 0.682202 18.5636 + 90 0.0000 0.690414 18.7871 + 91 0.0000 0.733113 19.9490 + 92 0.0000 0.757763 20.6198 + 93 0.0000 0.783070 21.3084 + 94 0.0000 0.802689 21.8423 + 95 0.0000 0.814046 22.1513 + 96 0.0000 0.823019 22.3955 + 97 0.0000 0.848948 23.1010 + 98 0.0000 0.853736 23.2313 + 99 0.0000 0.877686 23.8830 + 100 0.0000 0.887972 24.1629 + 101 0.0000 0.902422 24.5561 + 102 0.0000 0.924445 25.1554 + 103 0.0000 0.931274 25.3413 + 104 0.0000 0.947241 25.7757 + 105 0.0000 0.951578 25.8938 + 106 0.0000 0.961858 26.1735 + 107 0.0000 0.978424 26.6243 + 108 0.0000 0.978901 26.6372 + 109 0.0000 0.995637 27.0927 + 110 0.0000 1.022085 27.8123 + 111 0.0000 1.035014 28.1642 + 112 0.0000 1.050019 28.5725 + 113 0.0000 1.082128 29.4462 + 114 0.0000 1.109868 30.2010 + 115 0.0000 1.121169 30.5086 + 116 0.0000 1.130582 30.7647 + 117 0.0000 1.174025 31.9468 + 118 0.0000 1.202365 32.7180 + 119 0.0000 1.209619 32.9154 + 120 0.0000 1.248007 33.9600 + 121 0.0000 1.289414 35.0867 + 122 0.0000 1.327849 36.1326 + 123 0.0000 1.411711 38.4146 + 124 0.0000 1.439872 39.1809 + 125 0.0000 1.461572 39.7714 + 126 0.0000 1.486573 40.4517 + 127 0.0000 1.572736 42.7963 + 128 0.0000 1.777533 48.3691 + 129 0.0000 1.817692 49.4619 + 130 0.0000 1.911157 52.0052 + 131 0.0000 2.083404 56.6923 + 132 0.0000 2.116591 57.5954 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160582 + 1 C : -0.099409 + 2 C : -0.118905 + 3 C : -0.116045 + 4 C : -0.456642 + 5 C : 0.129938 + 6 C : 0.226087 + 7 O : -0.395225 + 8 O : -0.390898 + 9 O : -0.537410 + 10 C : 0.400118 + 11 C : 0.501756 + 12 O : -0.512621 + 13 H : 0.386135 + 14 H : 0.178225 + 15 H : 0.146287 + 16 H : 0.142633 + 17 H : 0.143289 + 18 H : 0.185615 + 19 H : 0.172682 + 20 H : 0.174973 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.228483 s : 3.228483 + pz : 0.957832 p : 2.932099 + px : 0.971577 + py : 1.002689 + 1 C s : 3.194758 s : 3.194758 + pz : 1.010743 p : 2.904651 + px : 0.935485 + py : 0.958423 + 2 C s : 3.198933 s : 3.198933 + pz : 0.988317 p : 2.919973 + px : 1.011198 + py : 0.920458 + 3 C s : 3.202512 s : 3.202512 + pz : 0.961223 p : 2.913533 + px : 0.952384 + py : 0.999926 + 4 C s : 3.340164 s : 3.340164 + pz : 1.086083 p : 3.116478 + px : 0.930559 + py : 1.099835 + 5 C s : 3.140342 s : 3.140342 + pz : 1.021465 p : 2.729720 + px : 0.861243 + py : 0.847012 + 6 C s : 3.143166 s : 3.143166 + pz : 0.975839 p : 2.630746 + px : 0.636403 + py : 1.018504 + 7 O s : 3.930728 s : 3.930728 + pz : 1.402253 p : 4.464497 + px : 1.628693 + py : 1.433552 + 8 O s : 3.950862 s : 3.950862 + pz : 1.336884 p : 4.440036 + px : 1.719003 + py : 1.384150 + 9 O s : 3.924535 s : 3.924535 + pz : 1.763899 p : 4.612875 + px : 1.391951 + py : 1.457026 + 10 C s : 2.950837 s : 2.950837 + pz : 0.849520 p : 2.649045 + px : 0.781593 + py : 1.017932 + 11 C s : 3.009784 s : 3.009784 + pz : 0.735562 p : 2.488461 + px : 0.937753 + py : 0.815145 + 12 O s : 3.951216 s : 3.951216 + pz : 1.544254 p : 4.561405 + px : 1.270060 + py : 1.747091 + 13 H s : 0.613865 s : 0.613865 + 14 H s : 0.821775 s : 0.821775 + 15 H s : 0.853713 s : 0.853713 + 16 H s : 0.857367 s : 0.857367 + 17 H s : 0.856711 s : 0.856711 + 18 H s : 0.814385 s : 0.814385 + 19 H s : 0.827318 s : 0.827318 + 20 H s : 0.825027 s : 0.825027 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070505 + 1 C : -0.120007 + 2 C : -0.114597 + 3 C : -0.086927 + 4 C : -0.344927 + 5 C : -0.082740 + 6 C : 0.132978 + 7 O : -0.286981 + 8 O : -0.263089 + 9 O : -0.308043 + 10 C : 0.236300 + 11 C : 0.264465 + 12 O : -0.207226 + 13 H : 0.303313 + 14 H : 0.143698 + 15 H : 0.132966 + 16 H : 0.125480 + 17 H : 0.125708 + 18 H : 0.145627 + 19 H : 0.133916 + 20 H : 0.140589 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.944460 s : 2.944460 + pz : 0.972820 p : 3.126046 + px : 1.064112 + py : 1.089114 + 1 C s : 2.946211 s : 2.946211 + pz : 1.024527 p : 3.173795 + px : 1.082334 + py : 1.066934 + 2 C s : 2.941091 s : 2.941091 + pz : 1.010638 p : 3.173506 + px : 1.094394 + py : 1.068474 + 3 C s : 2.943870 s : 2.943870 + pz : 0.980153 p : 3.143057 + px : 1.078983 + py : 1.083921 + 4 C s : 2.996521 s : 2.996521 + pz : 1.145122 p : 3.348407 + px : 1.058182 + py : 1.145103 + 5 C s : 2.914282 s : 2.914282 + pz : 1.049665 p : 3.168458 + px : 1.078042 + py : 1.040751 + 6 C s : 2.895908 s : 2.895908 + pz : 1.001958 p : 2.971114 + px : 0.873696 + py : 1.095460 + 7 O s : 3.626259 s : 3.626259 + pz : 1.430491 p : 4.660723 + px : 1.704258 + py : 1.525974 + 8 O s : 3.635446 s : 3.635446 + pz : 1.449018 p : 4.627643 + px : 1.779505 + py : 1.399120 + 9 O s : 3.586650 s : 3.586650 + pz : 1.769693 p : 4.721392 + px : 1.452346 + py : 1.499353 + 10 C s : 2.889417 s : 2.889417 + pz : 0.879238 p : 2.874283 + px : 0.938483 + py : 1.056561 + 11 C s : 2.911801 s : 2.911801 + pz : 0.970912 p : 2.823735 + px : 1.018427 + py : 0.834396 + 12 O s : 3.546785 s : 3.546785 + pz : 1.589478 p : 4.660441 + px : 1.309060 + py : 1.761902 + 13 H s : 0.696687 s : 0.696687 + 14 H s : 0.856302 s : 0.856302 + 15 H s : 0.867034 s : 0.867034 + 16 H s : 0.874520 s : 0.874520 + 17 H s : 0.874292 s : 0.874292 + 18 H s : 0.854373 s : 0.854373 + 19 H s : 0.866084 s : 0.866084 + 20 H s : 0.859411 s : 0.859411 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1606 6.0000 -0.1606 3.8912 3.8912 -0.0000 + 1 C 6.0994 6.0000 -0.0994 3.8579 3.8579 -0.0000 + 2 C 6.1189 6.0000 -0.1189 3.8675 3.8675 -0.0000 + 3 C 6.1160 6.0000 -0.1160 3.8896 3.8896 -0.0000 + 4 C 6.4566 6.0000 -0.4566 3.7308 3.7308 -0.0000 + 5 C 5.8701 6.0000 0.1299 3.6839 3.6839 -0.0000 + 6 C 5.7739 6.0000 0.2261 3.7821 3.7821 -0.0000 + 7 O 8.3952 8.0000 -0.3952 2.0548 2.0548 -0.0000 + 8 O 8.3909 8.0000 -0.3909 2.0433 2.0433 0.0000 + 9 O 8.5374 8.0000 -0.5374 1.8316 1.8316 -0.0000 + 10 C 5.5999 6.0000 0.4001 3.8824 3.8824 -0.0000 + 11 C 5.4982 6.0000 0.5018 3.8022 3.8022 -0.0000 + 12 O 8.5126 8.0000 -0.5126 1.7955 1.7955 -0.0000 + 13 H 0.6139 1.0000 0.3861 0.8422 0.8422 -0.0000 + 14 H 0.8218 1.0000 0.1782 0.9417 0.9417 -0.0000 + 15 H 0.8537 1.0000 0.1463 0.9427 0.9427 -0.0000 + 16 H 0.8574 1.0000 0.1426 0.9417 0.9417 -0.0000 + 17 H 0.8567 1.0000 0.1433 0.9408 0.9408 -0.0000 + 18 H 0.8144 1.0000 0.1856 0.9336 0.9336 0.0000 + 19 H 0.8273 1.0000 0.1727 0.9359 0.9359 -0.0000 + 20 H 0.8250 1.0000 0.1750 0.9335 0.9335 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4363 B( 0-C , 5-C ) : 1.3716 B( 0-C , 14-H ) : 0.9128 +B( 1-C , 3-C ) : 1.4308 B( 1-C , 6-C ) : 1.4122 B( 1-C , 15-H ) : 0.9233 +B( 2-C , 3-C ) : 1.4274 B( 2-C , 16-H ) : 0.9306 B( 3-C , 17-H ) : 0.9275 +B( 4-C , 11-C ) : 0.9471 B( 4-C , 18-H ) : 0.9295 B( 4-C , 19-H ) : 0.9439 +B( 4-C , 20-H ) : 0.9319 B( 5-C , 6-C ) : 1.3290 B( 5-C , 10-C ) : 0.9203 +B( 6-C , 12-O ) : 0.8237 B( 7-O , 10-C ) : 1.8823 B( 8-O , 11-C ) : 1.9140 +B( 9-O , 10-C ) : 1.0003 B( 9-O , 13-H ) : 0.7762 B( 11-C , 12-O ) : 0.8963 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 31 sec + +Total time .... 91.657 sec +Sum of individual times .... 94.279 sec (102.9%) + +Fock matrix formation .... 87.790 sec ( 95.8%) + Coulomb formation .... 79.225 sec ( 90.2% of F) + XC integration .... 8.525 sec ( 9.7% of F) + Basis function eval. .... 3.913 sec ( 45.9% of XC) + Density eval. .... 1.818 sec ( 21.3% of XC) + XC-Functional eval. .... 0.807 sec ( 9.5% of XC) + XC-Potential eval. .... 1.661 sec ( 19.5% of XC) +Diagonalization .... 0.062 sec ( 0.1%) +Density matrix formation .... 0.010 sec ( 0.0%) +Population analysis .... 0.033 sec ( 0.0%) +Initial guess .... 1.882 sec ( 2.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.029 sec ( 0.0%) +SOSCF solution .... 0.070 sec ( 0.1%) +Grid generation .... 4.404 sec ( 4.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.486522811423 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.009208387 -0.004358958 -0.000165756 + 2 C : 0.000421690 0.000323749 -0.000946480 + 3 C : -0.004026316 0.006397377 -0.003307884 + 4 C : -0.001065263 -0.004137397 0.001644522 + 5 C : 0.005118293 -0.001386896 -0.007841862 + 6 C : -0.001944858 0.008135817 -0.003020692 + 7 C : -0.022808813 -0.008760014 0.013534664 + 8 O : -0.021436438 0.025407297 -0.014284002 + 9 O : -0.014170983 0.000760257 0.000639511 + 10 O : 0.023853332 0.007410426 0.002257695 + 11 C : -0.013219130 -0.037171763 0.009130263 + 12 C : 0.039779235 0.001166398 0.000813146 + 13 O : -0.004109041 -0.003325195 -0.011308682 + 14 H : 0.012733182 0.003592742 0.002244095 + 15 H : 0.006178087 -0.000489158 0.001590972 + 16 H : 0.002041701 0.003571715 -0.000938995 + 17 H : 0.002025549 0.000698358 0.000102202 + 18 H : 0.001327105 0.000975437 0.000118590 + 19 H : -0.000525250 -0.001200781 0.004552909 + 20 H : -0.002062666 -0.000315478 0.001232565 + 21 H : 0.001207273 0.002690721 0.004039828 + +Norm of the cartesian gradient ... 0.083440837 +RMS gradient ... 0.010512557 +MAX gradient ... 0.039779235 + +------- +TIMINGS +------- + +Total SCF gradient time ... 48.233 sec + +One electron gradient .... 0.305 sec ( 0.6%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.851 sec ( 74.3%) +XC gradient .... 11.452 sec ( 23.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.486522811 Eh +Current gradient norm .... 0.083440837 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.977749021 +Lowest eigenvalues of augmented Hessian: + -0.012818317 0.012933714 0.013360904 0.015495543 0.019280371 +Length of the computed step .... 0.214552094 +The final length of the internal step .... 0.214552094 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0222480158 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1215259720 RMS(Int)= 1.1264673094 + Iter 1: RMS(Cart)= 0.0075656804 RMS(Int)= 0.0030891075 + Iter 2: RMS(Cart)= 0.0006305105 RMS(Int)= 0.0002123818 + Iter 3: RMS(Cart)= 0.0000864676 RMS(Int)= 0.0000315333 + Iter 4: RMS(Cart)= 0.0000072334 RMS(Int)= 0.0000031828 + Iter 5: RMS(Cart)= 0.0000009430 RMS(Int)= 0.0000003504 + Iter 6: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000429 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + RMS gradient 0.00842453 0.00010000 NO + MAX gradient 0.03957500 0.00030000 NO + RMS step 0.02224802 0.00200000 NO + MAX step 0.09334274 0.00400000 NO + .................................................... + Max(Bonds) 0.0292 Max(Angles) 5.35 + Max(Dihed) 3.94 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.003618 -0.0031 1.3952 + 2. B(C 3,C 2) 1.3933 -0.005834 0.0049 1.3982 + 3. B(C 3,C 1) 1.3936 -0.003417 0.0029 1.3965 + 4. B(C 5,C 0) 1.4051 -0.001383 0.0012 1.4063 + 5. B(C 6,C 5) 1.4013 -0.006292 0.0054 1.4067 + 6. B(C 6,C 1) 1.4006 0.004050 -0.0035 1.3971 + 7. B(C 10,C 5) 1.4850 -0.000270 0.0003 1.4853 + 8. B(C 10,O 9) 1.3438 -0.037293 0.0292 1.3730 + 9. B(C 10,O 7) 1.2189 -0.035814 0.0178 1.2367 + 10. B(C 11,O 8) 1.2241 -0.003727 0.0019 1.2259 + 11. B(C 11,C 4) 1.4993 -0.004064 0.0050 1.5043 + 12. B(O 12,C 11) 1.3900 -0.013652 0.0126 1.4026 + 13. B(O 12,C 6) 1.3969 -0.022875 0.0217 1.4186 + 14. B(H 13,O 9) 0.9806 -0.005712 0.0061 0.9867 + 15. B(H 14,C 0) 1.0893 0.004104 -0.0058 1.0835 + 16. B(H 15,C 1) 1.0865 0.002168 -0.0030 1.0835 + 17. B(H 16,C 2) 1.0875 0.002045 -0.0029 1.0846 + 18. B(H 17,C 3) 1.0871 0.001456 -0.0020 1.0851 + 19. B(H 18,C 4) 1.0929 -0.000221 0.0003 1.0932 + 20. B(H 19,C 4) 1.0945 0.002093 -0.0030 1.0915 + 21. B(H 20,C 4) 1.0924 -0.001307 0.0019 1.0943 + 22. A(C 5,C 0,H 14) 120.20 0.006155 -0.94 119.25 + 23. A(C 2,C 0,C 5) 120.83 -0.002214 0.30 121.13 + 24. A(C 2,C 0,H 14) 118.97 -0.003941 0.65 119.62 + 25. A(C 3,C 1,C 6) 119.91 -0.001213 0.18 120.09 + 26. A(C 6,C 1,H 15) 120.26 0.004320 -0.67 119.59 + 27. A(C 3,C 1,H 15) 119.83 -0.003110 0.50 120.33 + 28. A(C 3,C 2,H 16) 120.06 -0.001580 0.23 120.29 + 29. A(C 0,C 2,H 16) 119.86 -0.000275 0.02 119.89 + 30. A(C 0,C 2,C 3) 120.08 0.001855 -0.25 119.82 + 31. A(C 1,C 3,H 17) 120.06 0.000755 -0.12 119.94 + 32. A(C 1,C 3,C 2) 119.90 0.000032 0.01 119.90 + 33. A(C 2,C 3,H 17) 120.04 -0.000787 0.12 120.16 + 34. A(H 18,C 4,H 20) 110.68 0.004422 -1.34 109.34 + 35. A(C 11,C 4,H 20) 109.85 -0.002390 0.29 110.14 + 36. A(H 18,C 4,H 19) 108.47 -0.002066 0.66 109.13 + 37. A(C 11,C 4,H 19) 109.30 0.000748 0.11 109.41 + 38. A(H 19,C 4,H 20) 108.62 -0.000837 0.43 109.05 + 39. A(C 11,C 4,H 18) 109.89 0.000093 -0.13 109.76 + 40. A(C 0,C 5,C 10) 116.52 0.003836 -0.52 116.00 + 41. A(C 0,C 5,C 6) 118.30 0.000291 -0.04 118.25 + 42. A(C 6,C 5,C 10) 125.18 -0.004130 0.57 125.75 + 43. A(C 5,C 6,O 12) 122.70 0.001414 -0.20 122.50 + 44. A(C 1,C 6,O 12) 116.28 -0.002630 0.34 116.62 + 45. A(C 1,C 6,C 5) 120.97 0.001234 -0.17 120.81 + 46. A(C 10,O 9,H 13) 103.14 -0.022504 3.37 106.52 + 47. A(O 7,C 10,O 9) 120.00 -0.003556 0.42 120.41 + 48. A(C 5,C 10,O 9) 114.98 -0.004765 0.64 115.62 + 49. A(C 5,C 10,O 7) 125.02 0.008310 -1.04 123.98 + 50. A(C 4,C 11,O 12) 108.76 -0.008784 1.15 109.91 + 51. A(C 4,C 11,O 8) 124.34 -0.011467 1.37 125.72 + 52. A(O 8,C 11,O 12) 126.89 0.020249 -2.52 124.37 + 53. A(C 6,O 12,C 11) 112.52 -0.039575 5.35 117.87 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000269 0.40 180.07 + 55. D(H 16,C 2,C 0,C 5) 179.89 0.000089 -0.14 179.75 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000153 0.23 -0.02 + 57. D(C 3,C 2,C 0,C 5) -0.19 -0.000027 0.03 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.36 0.000303 -0.47 -179.83 + 59. D(C 1,C 3,C 2,H 16) -179.75 -0.000015 0.02 -179.73 + 60. D(C 2,C 3,C 1,C 6) 0.49 0.000168 -0.29 0.20 + 61. D(H 17,C 3,C 2,H 16) 0.10 -0.000148 0.21 0.30 + 62. D(H 17,C 3,C 2,C 0) -179.83 -0.000033 0.03 -179.79 + 63. D(C 2,C 3,C 1,H 15) -179.98 -0.000312 0.44 -179.54 + 64. D(H 17,C 3,C 1,H 15) 0.17 -0.000176 0.26 0.42 + 65. D(C 1,C 3,C 2,C 0) 0.33 0.000100 -0.15 0.18 + 66. D(C 6,C 5,C 0,H 14) 179.39 -0.000107 0.14 179.53 + 67. D(C 10,C 5,C 0,C 2) 178.84 -0.000853 1.31 180.14 + 68. D(C 6,C 5,C 0,C 2) -0.76 -0.000366 0.52 -0.24 + 69. D(C 10,C 5,C 0,H 14) -1.02 -0.000593 0.93 -0.08 + 70. D(O 12,C 6,C 5,C 10) -0.66 0.001580 -2.54 -3.20 + 71. D(C 1,C 6,C 5,C 10) -177.97 0.001165 -1.82 -179.79 + 72. D(C 1,C 6,C 5,C 0) 1.58 0.000669 -0.96 0.62 + 73. D(O 12,C 6,C 1,H 15) 1.53 -0.000559 0.81 2.34 + 74. D(O 12,C 6,C 1,C 3) -178.95 -0.001076 1.55 -177.40 + 75. D(O 12,C 6,C 5,C 0) 178.90 0.001085 -1.68 177.22 + 76. D(C 5,C 6,C 1,H 15) 179.01 -0.000072 0.12 179.13 + 77. D(C 5,C 6,C 1,C 3) -1.47 -0.000589 0.86 -0.61 + 78. D(O 7,C 10,O 9,H 13) 0.59 0.000478 -0.89 -0.30 + 79. D(C 5,C 10,O 9,H 13) 179.86 -0.000379 0.76 180.63 + 80. D(O 9,C 10,C 5,C 6) 3.28 0.001130 -2.37 0.91 + 81. D(O 9,C 10,C 5,C 0) -176.28 0.001630 -3.22 -179.50 + 82. D(O 7,C 10,C 5,C 6) -177.48 0.000117 -0.62 -178.10 + 83. D(O 7,C 10,C 5,C 0) 2.95 0.000618 -1.47 1.49 + 84. D(O 8,C 11,C 4,H 18) -120.55 0.001859 -0.42 -120.97 + 85. D(O 12,C 11,C 4,H 20) -62.12 -0.002018 0.77 -61.35 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000013 0.00 178.80 + 87. D(O 12,C 11,C 4,H 18) 59.88 0.002000 -0.80 59.08 + 88. D(O 8,C 11,C 4,H 20) 117.45 -0.002158 1.15 118.60 + 89. D(O 8,C 11,C 4,H 19) -1.63 -0.000154 0.38 -1.25 + 90. D(C 6,O 12,C 11,O 8) 2.85 0.000526 -0.79 2.06 + 91. D(C 6,O 12,C 11,C 4) -177.59 0.000204 -0.39 -177.97 + 92. D(C 11,O 12,C 6,C 5) 86.32 0.001906 -3.24 83.08 + 93. D(C 11,O 12,C 6,C 1) -96.24 0.002395 -3.94 -100.18 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.099934 -0.175489 0.340384 + C 0.732709 2.064080 -0.602516 + C 2.799575 1.000194 0.066854 + C 2.114320 2.122722 -0.407746 + C -3.660268 1.011318 -0.011612 + C 0.708801 -0.254649 0.150292 + C 0.034925 0.887207 -0.319781 + O 0.699788 -2.532881 0.923671 + O -1.887645 1.297567 1.630058 + O -1.276937 -1.631023 0.281404 + C 0.079728 -1.559126 0.480064 + C -2.238646 1.090013 0.473913 + O -1.356156 0.890698 -0.597926 + H -1.551863 -2.540059 0.549196 + H 2.634125 -1.043057 0.709113 + H 0.195911 2.927503 -0.977037 + H 3.871890 1.040072 0.224554 + H 2.653464 3.038866 -0.625499 + H -3.842197 0.033500 -0.465388 + H -4.339677 1.146135 0.831964 + H -3.849600 1.795090 -0.751439 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.968300 -0.331626 0.643232 + 1 C 6.0000 0 12.011 1.384619 3.900546 -1.138590 + 2 C 6.0000 0 12.011 5.290429 1.890092 0.126336 + 3 C 6.0000 0 12.011 3.995485 4.011364 -0.770529 + 4 C 6.0000 0 12.011 -6.916904 1.911115 -0.021943 + 5 C 6.0000 0 12.011 1.339440 -0.481217 0.284011 + 6 C 6.0000 0 12.011 0.065998 1.676578 -0.604299 + 7 O 8.0000 0 15.999 1.322408 -4.786451 1.745485 + 8 O 8.0000 0 15.999 -3.567133 2.452046 3.080363 + 9 O 8.0000 0 15.999 -2.413062 -3.082187 0.531777 + 10 C 6.0000 0 12.011 0.150664 -2.946320 0.907189 + 11 C 6.0000 0 12.011 -4.230428 2.059825 0.895566 + 12 O 8.0000 0 15.999 -2.562763 1.683175 -1.129916 + 13 H 1.0000 0 1.008 -2.932596 -4.800016 1.037831 + 14 H 1.0000 0 1.008 4.977775 -1.971093 1.340029 + 15 H 1.0000 0 1.008 0.370219 5.532178 -1.846333 + 16 H 1.0000 0 1.008 7.316812 1.965450 0.424346 + 17 H 1.0000 0 1.008 5.014321 5.742625 -1.182022 + 18 H 1.0000 0 1.008 -7.260701 0.063306 -0.879456 + 19 H 1.0000 0 1.008 -8.200801 2.165881 1.572183 + 20 H 1.0000 0 1.008 -7.274690 3.392229 -1.420015 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788195 0.000 0.000 + C 1 2 0 1.395187 60.181 0.000 + C 2 1 3 1.396504 60.095 0.089 + C 2 1 3 4.555844 104.085 191.472 + C 1 2 3 1.406290 60.950 179.935 + C 2 1 3 1.397094 59.990 180.380 + O 6 1 2 2.405938 90.777 180.705 + O 5 2 1 2.432942 50.043 63.247 + O 8 6 1 2.265678 62.304 180.728 + C 8 6 1 1.236714 30.795 181.333 + C 9 5 2 1.225949 30.132 340.424 + O 12 9 5 1.402624 124.373 179.945 + H 10 8 6 0.986733 78.431 180.291 + H 1 2 3 1.083511 179.757 34.296 + H 2 1 3 1.083475 179.367 131.763 + H 3 1 2 1.084583 119.886 179.820 + H 4 2 1 1.085087 119.936 179.879 + H 5 2 1 1.093225 108.259 308.446 + H 5 2 1 1.091509 132.214 88.370 + H 5 2 1 1.094299 85.046 199.694 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268925 0.000 0.000 + C 1 2 0 2.636521 60.181 0.000 + C 2 1 3 2.639010 60.095 0.089 + C 2 1 3 8.609298 104.085 191.472 + C 1 2 3 2.657503 60.950 179.935 + C 2 1 3 2.640125 59.990 180.380 + O 6 1 2 4.546564 90.777 180.705 + O 5 2 1 4.597594 50.043 63.247 + O 8 6 1 4.281511 62.304 180.728 + C 8 6 1 2.337051 30.795 181.333 + C 9 5 2 2.316708 30.132 340.424 + O 12 9 5 2.650575 124.373 179.945 + H 10 8 6 1.864656 78.431 180.291 + H 1 2 3 2.047539 179.757 34.296 + H 2 1 3 2.047470 179.367 131.763 + H 3 1 2 2.049565 119.886 179.820 + H 4 2 1 2.050516 119.936 179.879 + H 5 2 1 2.065896 108.259 308.446 + H 5 2 1 2.062652 132.214 88.370 + H 5 2 1 2.067925 85.046 199.694 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.455e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25887 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25887 +Total number of batches ... 413 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1233 +Average number of shells per batch ... 50.33 (62.14%) +Average number of basis functions per batch ... 89.07 (66.97%) +Average number of large shells per batch ... 36.06 (71.64%) +Average number of large basis fcns per batch ... 65.30 (73.31%) +Maximum spatial batch extension ... 18.36, 21.51, 25.60 au +Average spatial batch extension ... 3.31, 3.57, 4.03 au + +Time for grid setup = 0.862 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4716858989 0.000000000000 0.01099458 0.00052569 0.0609640 0.7000 + 1 -648.4775816227 -0.005895723848 0.01077157 0.00048632 0.0482685 0.7000 + ***Turning on DIIS*** + 2 -648.4822612435 -0.004679620779 0.02885024 0.00126815 0.0363498 0.0000 + 3 -648.4941293191 -0.011868075532 0.00357560 0.00019308 0.0051785 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -648.49430202 -0.0001726967 0.000683 0.000683 0.001353 0.000074 + *** Restarting incremental Fock matrix formation *** + 5 -648.49432979 -0.0000277727 0.000429 0.001907 0.001255 0.000057 + 6 -648.49433598 -0.0000061894 0.000185 0.001117 0.000759 0.000038 + 7 -648.49433678 -0.0000008034 0.000159 0.000527 0.000356 0.000021 + 8 -648.49433793 -0.0000011512 0.000103 0.000250 0.000462 0.000015 + 9 -648.49433775 0.0000001781 0.000113 0.000184 0.000264 0.000009 + 10 -648.49433812 -0.0000003673 0.000015 0.000035 0.000076 0.000004 + 11 -648.49433811 0.0000000116 0.000020 0.000025 0.000052 0.000002 + 12 -648.49433813 -0.0000000249 0.000009 0.000026 0.000033 0.000001 + 13 -648.49433813 0.0000000033 0.000017 0.000018 0.000022 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97558 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97558 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4646 +Average number of shells per batch ... 45.53 (56.21%) +Average number of basis functions per batch ... 80.92 (60.84%) +Average number of large shells per batch ... 31.91 (70.09%) +Average number of large basis fcns per batch ... 58.04 (71.73%) +Maximum spatial batch extension ... 16.58, 19.92, 21.18 au +Average spatial batch extension ... 2.27, 2.39, 2.59 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000088950 +Integrated number of electrons ... 93.999975852 +Previous integrated no of electrons ... 94.002545886 +Total Energy : -648.49424919 Eh -17646.42565 eV + Last Energy change ... -4.0271e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0664e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 24 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.494249185947 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.004966882 -0.003996967 0.000523900 + 2 C : -0.000375841 -0.000124774 0.000033710 + 3 C : -0.000158819 0.001763750 -0.000726445 + 4 C : -0.000168231 -0.000127314 0.000463097 + 5 C : -0.000978969 -0.000870313 -0.002999292 + 6 C : 0.003208752 0.005693115 -0.001426119 + 7 C : -0.001005736 -0.002934679 0.004554913 + 8 O : -0.002899004 0.004012742 -0.000325485 + 9 O : -0.005678118 -0.000056072 0.002238596 + 10 O : 0.003257905 0.006686800 -0.001052776 + 11 C : -0.004100654 -0.009748259 -0.000426106 + 12 C : 0.013534058 0.002653948 0.000029366 + 13 O : -0.006032128 -0.003114448 -0.006366719 + 14 H : 0.002798047 -0.003326570 0.001294518 + 15 H : 0.002978552 0.001632885 0.000068699 + 16 H : 0.001844709 0.001139771 -0.000344898 + 17 H : 0.000127692 0.000176606 -0.000021558 + 18 H : 0.000587481 -0.000162200 0.000106860 + 19 H : -0.000730882 -0.000725399 0.002523950 + 20 H : -0.001364936 -0.000379522 -0.000182441 + 21 H : 0.000136538 0.001797650 0.002168677 + +Norm of the cartesian gradient ... 0.026320718 +RMS gradient ... 0.003316099 +MAX gradient ... 0.013534058 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.381 sec + +One electron gradient .... 0.302 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.125 sec ( 75.7%) +XC gradient .... 10.332 sec ( 22.3%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.494249186 Eh +Current gradient norm .... 0.026320718 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983569270 +Lowest eigenvalues of augmented Hessian: + -0.001820871 0.012935010 0.013317434 0.015526844 0.019617891 +Length of the computed step .... 0.183546947 +The final length of the internal step .... 0.183546947 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0190329318 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0629314175 RMS(Int)= 1.2973411744 + Iter 1: RMS(Cart)= 0.0023723465 RMS(Int)= 0.0011043597 + Iter 2: RMS(Cart)= 0.0001560647 RMS(Int)= 0.0000743416 + Iter 3: RMS(Cart)= 0.0000142429 RMS(Int)= 0.0000070273 + Iter 4: RMS(Cart)= 0.0000009693 RMS(Int)= 0.0000005534 + Iter 5: RMS(Cart)= 0.0000000893 RMS(Int)= 0.0000000513 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00772637 0.00000500 NO + RMS gradient 0.00205320 0.00010000 NO + MAX gradient 0.00890935 0.00030000 NO + RMS step 0.01903293 0.00200000 NO + MAX step 0.07447593 0.00400000 NO + .................................................... + Max(Bonds) 0.0083 Max(Angles) 1.93 + Max(Dihed) 4.27 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3952 0.000963 -0.0013 1.3939 + 2. B(C 3,C 2) 1.3982 -0.001932 0.0025 1.4006 + 3. B(C 3,C 1) 1.3965 -0.000634 0.0009 1.3974 + 4. B(C 5,C 0) 1.4063 -0.000957 0.0012 1.4075 + 5. B(C 6,C 5) 1.4067 -0.001027 0.0015 1.4082 + 6. B(C 6,C 1) 1.3971 0.002333 -0.0029 1.3942 + 7. B(C 10,C 5) 1.4853 0.002359 -0.0036 1.4817 + 8. B(C 10,O 9) 1.3730 -0.006203 0.0083 1.3813 + 9. B(C 10,O 7) 1.2367 -0.004730 0.0043 1.2410 + 10. B(C 11,O 8) 1.2259 0.000462 -0.0002 1.2258 + 11. B(C 11,C 4) 1.5043 0.002329 -0.0034 1.5009 + 12. B(O 12,C 11) 1.4026 0.000068 0.0008 1.4034 + 13. B(O 12,C 6) 1.4186 0.001635 -0.0005 1.4181 + 14. B(H 13,O 9) 0.9867 0.002635 -0.0033 0.9835 + 15. B(H 14,C 0) 1.0835 0.000179 -0.0007 1.0828 + 16. B(H 15,C 1) 1.0835 0.000119 -0.0004 1.0831 + 17. B(H 16,C 2) 1.0846 0.000128 -0.0004 1.0842 + 18. B(H 17,C 3) 1.0851 0.000137 -0.0004 1.0847 + 19. B(H 18,C 4) 1.0932 -0.000262 0.0005 1.0937 + 20. B(H 19,C 4) 1.0915 0.000649 -0.0014 1.0901 + 21. B(H 20,C 4) 1.0943 -0.000197 0.0005 1.0948 + 22. A(C 5,C 0,H 14) 119.25 0.003829 -0.85 118.40 + 23. A(C 2,C 0,C 5) 121.13 -0.000705 0.16 121.29 + 24. A(C 2,C 0,H 14) 119.62 -0.003123 0.69 120.31 + 25. A(C 3,C 1,C 6) 120.08 0.000151 -0.01 120.07 + 26. A(C 6,C 1,H 15) 119.59 0.002153 -0.49 119.10 + 27. A(C 3,C 1,H 15) 120.32 -0.002303 0.50 120.83 + 28. A(C 3,C 2,H 16) 120.29 -0.000484 0.10 120.39 + 29. A(C 0,C 2,H 16) 119.89 -0.000103 0.01 119.90 + 30. A(C 0,C 2,C 3) 119.82 0.000587 -0.11 119.71 + 31. A(C 1,C 3,H 17) 119.94 0.000603 -0.14 119.80 + 32. A(C 1,C 3,C 2) 119.90 0.000014 0.00 119.91 + 33. A(C 2,C 3,H 17) 120.16 -0.000617 0.13 120.29 + 34. A(H 18,C 4,H 20) 109.34 0.002271 -1.05 108.29 + 35. A(C 11,C 4,H 20) 110.14 -0.001199 0.19 110.33 + 36. A(H 18,C 4,H 19) 109.13 -0.001668 0.66 109.78 + 37. A(C 11,C 4,H 19) 109.41 0.001211 -0.08 109.33 + 38. A(H 19,C 4,H 20) 109.05 -0.000981 0.49 109.54 + 39. A(C 11,C 4,H 18) 109.76 0.000349 -0.18 109.57 + 40. A(C 0,C 5,C 10) 116.00 0.000559 -0.14 115.86 + 41. A(C 0,C 5,C 6) 118.25 0.001088 -0.19 118.06 + 42. A(C 6,C 5,C 10) 125.75 -0.001647 0.33 126.07 + 43. A(C 5,C 6,O 12) 122.50 0.001273 -0.24 122.26 + 44. A(C 1,C 6,O 12) 116.62 -0.000124 0.04 116.66 + 45. A(C 1,C 6,C 5) 120.81 -0.001138 0.17 120.98 + 46. A(C 10,O 9,H 13) 106.52 -0.006869 1.57 108.09 + 47. A(O 7,C 10,O 9) 120.40 0.000114 -0.01 120.39 + 48. A(C 5,C 10,O 9) 115.62 -0.001019 0.20 115.81 + 49. A(C 5,C 10,O 7) 123.97 0.000888 -0.24 123.73 + 50. A(C 4,C 11,O 12) 109.91 -0.000508 0.14 110.05 + 51. A(C 4,C 11,O 8) 125.72 -0.006776 1.19 126.91 + 52. A(O 8,C 11,O 12) 124.37 0.007284 -1.34 123.03 + 53. A(C 6,O 12,C 11) 117.87 -0.008909 1.93 119.80 + 54. D(C 3,C 2,C 0,H 14) -179.93 -0.000061 0.11 -179.82 + 55. D(H 16,C 2,C 0,C 5) 179.75 0.000023 -0.06 179.70 + 56. D(H 16,C 2,C 0,H 14) -0.02 -0.000022 0.02 -0.00 + 57. D(C 3,C 2,C 0,C 5) -0.16 -0.000016 0.04 -0.12 + 58. D(H 17,C 3,C 1,C 6) -179.83 0.000098 -0.24 -180.07 + 59. D(C 1,C 3,C 2,H 16) -179.73 0.000018 -0.06 -179.79 + 60. D(C 2,C 3,C 1,C 6) 0.20 0.000103 -0.26 -0.06 + 61. D(H 17,C 3,C 2,H 16) 0.30 0.000024 -0.09 0.21 + 62. D(H 17,C 3,C 2,C 0) -179.79 0.000063 -0.18 -179.97 + 63. D(C 2,C 3,C 1,H 15) -179.54 -0.000063 0.12 -179.43 + 64. D(H 17,C 3,C 1,H 15) 0.43 -0.000069 0.14 0.57 + 65. D(C 1,C 3,C 2,C 0) 0.18 0.000058 -0.15 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.54 -0.000162 0.41 179.95 + 67. D(C 10,C 5,C 0,C 2) -179.86 -0.000194 0.45 -179.42 + 68. D(C 6,C 5,C 0,C 2) -0.24 -0.000192 0.49 0.25 + 69. D(C 10,C 5,C 0,H 14) -0.08 -0.000164 0.37 0.29 + 70. D(O 12,C 6,C 5,C 10) -3.20 0.000586 -1.48 -4.68 + 71. D(C 1,C 6,C 5,C 10) -179.80 0.000357 -0.86 -180.66 + 72. D(C 1,C 6,C 5,C 0) 0.62 0.000344 -0.91 -0.28 + 73. D(O 12,C 6,C 1,H 15) 2.34 -0.000415 1.02 3.36 + 74. D(O 12,C 6,C 1,C 3) -177.40 -0.000569 1.40 -176.00 + 75. D(O 12,C 6,C 5,C 0) 177.22 0.000573 -1.53 175.69 + 76. D(C 5,C 6,C 1,H 15) 179.13 -0.000150 0.42 179.55 + 77. D(C 5,C 6,C 1,C 3) -0.61 -0.000304 0.80 0.19 + 78. D(O 7,C 10,O 9,H 13) -0.31 -0.000797 2.47 2.16 + 79. D(C 5,C 10,O 9,H 13) -179.37 0.000261 -1.33 -180.70 + 80. D(O 9,C 10,C 5,C 6) 0.91 -0.000084 -0.00 0.91 + 81. D(O 9,C 10,C 5,C 0) -179.50 -0.000069 0.04 -179.45 + 82. D(O 7,C 10,C 5,C 6) -178.10 0.001026 -4.03 -182.14 + 83. D(O 7,C 10,C 5,C 0) 1.48 0.001040 -3.99 -2.50 + 84. D(O 8,C 11,C 4,H 18) -120.97 0.001191 -0.92 -121.89 + 85. D(O 12,C 11,C 4,H 20) -61.35 -0.001414 1.80 -59.55 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000224 1.13 179.93 + 87. D(O 12,C 11,C 4,H 18) 59.08 0.000863 0.49 59.57 + 88. D(O 8,C 11,C 4,H 20) 118.60 -0.001086 0.39 118.99 + 89. D(O 8,C 11,C 4,H 19) -1.25 0.000104 -0.28 -1.53 + 90. D(C 6,O 12,C 11,O 8) 2.07 -0.000723 2.45 4.52 + 91. D(C 6,O 12,C 11,C 4) -177.98 -0.000409 1.01 -176.98 + 92. D(C 11,O 12,C 6,C 5) 83.08 0.001270 -3.67 79.41 + 93. D(C 11,O 12,C 6,C 1) -100.19 0.001454 -4.27 -104.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.105040 -0.175789 0.322750 + C 0.752775 2.089085 -0.580443 + C 2.819210 0.986501 0.036241 + C 2.140220 2.124335 -0.417754 + C -3.666616 0.976249 -0.035737 + C 0.707273 -0.231726 0.167625 + C 0.045136 0.922804 -0.292559 + O 0.700106 -2.525809 0.885325 + O -1.922250 1.229390 1.654778 + O -1.301415 -1.579241 0.355695 + C 0.069017 -1.521910 0.519182 + C -2.263145 1.057284 0.489998 + O -1.346266 0.939062 -0.565894 + H -1.601572 -2.481068 0.608348 + H 2.619731 -1.060114 0.677036 + H 0.213785 2.957200 -0.939444 + H 3.895095 1.006089 0.168485 + H 2.686604 3.033641 -0.644033 + H -3.813864 0.017309 -0.540729 + H -4.368371 1.068236 0.793336 + H -3.848312 1.777153 -0.759688 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.977949 -0.332193 0.609910 + 1 C 6.0000 0 12.011 1.422538 3.947798 -1.096877 + 2 C 6.0000 0 12.011 5.327534 1.864217 0.068486 + 3 C 6.0000 0 12.011 4.044430 4.014412 -0.789440 + 4 C 6.0000 0 12.011 -6.928900 1.844843 -0.067533 + 5 C 6.0000 0 12.011 1.336552 -0.437898 0.316765 + 6 C 6.0000 0 12.011 0.085295 1.743847 -0.552856 + 7 O 8.0000 0 15.999 1.323008 -4.773087 1.673022 + 8 O 8.0000 0 15.999 -3.632527 2.323210 3.127078 + 9 O 8.0000 0 15.999 -2.459317 -2.984334 0.672165 + 10 C 6.0000 0 12.011 0.130424 -2.875993 0.981112 + 11 C 6.0000 0 12.011 -4.276724 1.997978 0.925962 + 12 O 8.0000 0 15.999 -2.544074 1.774570 -1.069385 + 13 H 1.0000 0 1.008 -3.026533 -4.688540 1.149611 + 14 H 1.0000 0 1.008 4.950574 -2.003325 1.279412 + 15 H 1.0000 0 1.008 0.403995 5.588298 -1.775291 + 16 H 1.0000 0 1.008 7.360662 1.901234 0.318391 + 17 H 1.0000 0 1.008 5.076946 5.732750 -1.217047 + 18 H 1.0000 0 1.008 -7.207159 0.032709 -1.021830 + 19 H 1.0000 0 1.008 -8.255024 2.018673 1.499188 + 20 H 1.0000 0 1.008 -7.272255 3.358333 -1.435602 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788195 0.000 0.000 + C 1 2 0 1.393931 60.303 0.000 + C 2 1 3 1.397395 60.082 0.000 + C 2 1 3 4.589785 103.391 189.006 + C 1 2 3 1.407461 60.983 179.892 + C 2 1 3 1.394217 59.985 179.967 + O 6 1 2 2.403740 90.457 179.405 + O 5 2 1 2.442281 50.898 63.201 + O 8 6 1 2.276529 62.376 179.621 + C 8 6 1 1.241026 30.841 177.758 + C 9 5 2 1.225782 29.434 340.849 + O 12 9 5 1.403407 123.030 178.337 + H 10 8 6 0.983474 80.055 180.289 + H 1 2 3 1.082800 179.364 164.956 + H 2 1 3 1.083058 178.954 150.777 + H 3 1 2 1.084159 119.896 179.807 + H 4 2 1 1.084700 119.801 179.980 + H 5 2 1 1.093739 106.703 307.243 + H 5 2 1 1.090084 133.604 87.940 + H 5 2 1 1.094790 84.488 199.778 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268925 0.000 0.000 + C 1 2 0 2.634147 60.303 0.000 + C 2 1 3 2.640695 60.082 0.000 + C 2 1 3 8.673436 103.391 189.006 + C 1 2 3 2.659716 60.983 179.892 + C 2 1 3 2.634688 59.985 179.967 + O 6 1 2 4.542409 90.457 179.405 + O 5 2 1 4.615241 50.898 63.201 + O 8 6 1 4.302016 62.376 179.621 + C 8 6 1 2.345200 30.841 177.758 + C 9 5 2 2.316393 29.434 340.849 + O 12 9 5 2.652055 123.030 178.337 + H 10 8 6 1.858496 80.055 180.289 + H 1 2 3 2.046195 179.364 164.956 + H 2 1 3 2.046684 178.954 150.777 + H 3 1 2 2.048764 119.896 179.807 + H 4 2 1 2.049787 119.801 179.980 + H 5 2 1 2.066867 106.703 307.243 + H 5 2 1 2.059961 133.604 87.940 + H 5 2 1 2.068854 84.488 199.778 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.487e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25872 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25872 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.28 (62.08%) +Average number of basis functions per batch ... 89.00 (66.91%) +Average number of large shells per batch ... 36.04 (71.68%) +Average number of large basis fcns per batch ... 65.36 (73.44%) +Maximum spatial batch extension ... 18.33, 20.45, 25.60 au +Average spatial batch extension ... 3.33, 3.57, 3.96 au + +Time for grid setup = 0.981 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4871989830 0.000000000000 0.00775935 0.00034283 0.0287489 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.48930622 -0.0021072409 0.002442 0.002442 0.022883 0.001056 + *** Restarting incremental Fock matrix formation *** + 2 -648.49513986 -0.0058336378 0.001718 0.004211 0.005417 0.000262 + 3 -648.49532570 -0.0001858380 0.001237 0.004521 0.006212 0.000187 + 4 -648.49526810 0.0000575976 0.002476 0.003014 0.004084 0.000124 + 5 -648.49534654 -0.0000784349 0.000116 0.000290 0.000646 0.000028 + 6 -648.49534570 0.0000008389 0.000172 0.000224 0.000497 0.000016 + 7 -648.49534726 -0.0000015577 0.000072 0.000190 0.000277 0.000009 + 8 -648.49534711 0.0000001436 0.000121 0.000123 0.000209 0.000006 + 9 -648.49534732 -0.0000002040 0.000013 0.000028 0.000066 0.000002 + 10 -648.49534731 0.0000000066 0.000018 0.000017 0.000040 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97562 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97562 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4646 +Average number of shells per batch ... 45.49 (56.16%) +Average number of basis functions per batch ... 80.86 (60.80%) +Average number of large shells per batch ... 31.87 (70.06%) +Average number of large basis fcns per batch ... 58.00 (71.72%) +Maximum spatial batch extension ... 16.62, 20.99, 21.94 au +Average spatial batch extension ... 2.28, 2.38, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000203447 +Integrated number of electrons ... 93.999986060 +Previous integrated no of electrons ... 94.003749783 +Total Energy : -648.49514387 Eh -17646.44999 eV + Last Energy change ... -1.1632e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5160e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 9 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495143874075 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002722934 -0.002492985 -0.000096446 + 2 C : -0.001451246 -0.000832659 0.001000135 + 3 C : 0.000818949 0.000036578 0.000176793 + 4 C : 0.000028973 0.000858274 -0.000235202 + 5 C : -0.001305367 0.000375494 -0.001342527 + 6 C : 0.002549151 0.001692347 -0.003000889 + 7 C : 0.003761365 0.000779509 0.001189148 + 8 O : 0.001877031 -0.001989507 -0.001748013 + 9 O : -0.001020898 0.000367927 0.000558601 + 10 O : -0.001691118 0.001331235 -0.002308187 + 11 C : -0.002033319 0.002002293 0.006579307 + 12 C : 0.003386988 -0.000694000 -0.000405524 + 13 O : -0.004193781 -0.002007994 -0.001723132 + 14 H : 0.000340948 -0.001197466 0.000182863 + 15 H : 0.001331356 0.001123463 -0.000184527 + 16 H : 0.001021112 0.000441776 -0.000089238 + 17 H : -0.000162118 -0.000018175 0.000088951 + 18 H : 0.000177428 -0.000239523 0.000003088 + 19 H : -0.000265537 -0.000295763 0.000931956 + 20 H : -0.000179009 -0.000144700 -0.000214644 + 21 H : -0.000249244 0.000791478 0.000812190 + +Norm of the cartesian gradient ... 0.013256630 +RMS gradient ... 0.001670178 +MAX gradient ... 0.006579307 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.366 sec + +One electron gradient .... 0.322 sec ( 0.7%) +Prescreening matrices .... 0.078 sec ( 0.2%) +Two electron gradient .... 35.205 sec ( 75.9%) +XC gradient .... 10.228 sec ( 22.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495143874 Eh +Current gradient norm .... 0.013256630 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983204997 +Lowest eigenvalues of augmented Hessian: + -0.000960835 0.012745252 0.013169986 0.015629379 0.017922481 +Length of the computed step .... 0.185622139 +The final length of the internal step .... 0.185622139 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0192481192 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0606999028 RMS(Int)= 1.7162071744 + Iter 1: RMS(Cart)= 0.0026111505 RMS(Int)= 0.0009795061 + Iter 2: RMS(Cart)= 0.0001790557 RMS(Int)= 0.0000518189 + Iter 3: RMS(Cart)= 0.0000152514 RMS(Int)= 0.0000055791 + Iter 4: RMS(Cart)= 0.0000011094 RMS(Int)= 0.0000003603 + Iter 5: RMS(Cart)= 0.0000000921 RMS(Int)= 0.0000000358 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00089469 0.00000500 NO + RMS gradient 0.00089873 0.00010000 NO + MAX gradient 0.00403623 0.00030000 NO + RMS step 0.01924812 0.00200000 NO + MAX step 0.07156615 0.00400000 NO + .................................................... + Max(Bonds) 0.0044 Max(Angles) 1.19 + Max(Dihed) 4.10 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3939 0.000368 -0.0010 1.3930 + 2. B(C 3,C 2) 1.4006 0.000178 0.0011 1.4018 + 3. B(C 3,C 1) 1.3974 0.000312 0.0002 1.3976 + 4. B(C 5,C 0) 1.4075 -0.000912 0.0014 1.4089 + 5. B(C 6,C 5) 1.4082 -0.000607 0.0013 1.4095 + 6. B(C 6,C 1) 1.3942 -0.000086 -0.0015 1.3928 + 7. B(C 10,C 5) 1.4817 0.001131 -0.0033 1.4785 + 8. B(C 10,O 9) 1.3813 0.001580 0.0029 1.3843 + 9. B(C 10,O 7) 1.2410 0.002042 0.0011 1.2421 + 10. B(C 11,O 8) 1.2258 0.000286 -0.0003 1.2255 + 11. B(C 11,C 4) 1.5009 0.001792 -0.0041 1.4968 + 12. B(O 12,C 11) 1.4034 -0.000005 0.0003 1.4037 + 13. B(O 12,C 6) 1.4181 0.004036 -0.0044 1.4137 + 14. B(H 13,O 9) 0.9835 0.001034 -0.0030 0.9805 + 15. B(H 14,C 0) 1.0828 -0.000355 0.0002 1.0830 + 16. B(H 15,C 1) 1.0831 -0.000114 -0.0000 1.0830 + 17. B(H 16,C 2) 1.0842 -0.000152 0.0000 1.0842 + 18. B(H 17,C 3) 1.0847 -0.000104 -0.0000 1.0847 + 19. B(H 18,C 4) 1.0937 -0.000126 0.0005 1.0942 + 20. B(H 19,C 4) 1.0901 -0.000071 -0.0006 1.0894 + 21. B(H 20,C 4) 1.0948 0.000091 0.0001 1.0949 + 22. A(C 5,C 0,H 14) 118.40 0.001968 -0.76 117.65 + 23. A(C 2,C 0,C 5) 121.29 -0.000406 0.14 121.42 + 24. A(C 2,C 0,H 14) 120.31 -0.001563 0.62 120.93 + 25. A(C 3,C 1,C 6) 120.07 -0.000063 -0.01 120.06 + 26. A(C 6,C 1,H 15) 119.10 0.001164 -0.44 118.66 + 27. A(C 3,C 1,H 15) 120.83 -0.001103 0.44 121.27 + 28. A(C 3,C 2,H 16) 120.39 0.000033 0.05 120.44 + 29. A(C 0,C 2,H 16) 119.90 -0.000036 0.01 119.91 + 30. A(C 0,C 2,C 3) 119.71 0.000003 -0.06 119.65 + 31. A(C 1,C 3,H 17) 119.80 0.000313 -0.12 119.69 + 32. A(C 1,C 3,C 2) 119.90 -0.000113 0.01 119.91 + 33. A(C 2,C 3,H 17) 120.29 -0.000200 0.11 120.40 + 34. A(H 18,C 4,H 20) 108.28 0.000811 -0.85 107.43 + 35. A(C 11,C 4,H 20) 110.32 -0.000081 0.08 110.40 + 36. A(H 18,C 4,H 19) 109.78 -0.000527 0.52 110.31 + 37. A(C 11,C 4,H 19) 109.33 0.000125 -0.00 109.33 + 38. A(H 19,C 4,H 20) 109.53 -0.000442 0.42 109.95 + 39. A(C 11,C 4,H 18) 109.57 0.000112 -0.15 109.42 + 40. A(C 0,C 5,C 10) 115.86 0.000278 -0.11 115.75 + 41. A(C 0,C 5,C 6) 118.06 0.000818 -0.21 117.85 + 42. A(C 6,C 5,C 10) 126.08 -0.001097 0.32 126.39 + 43. A(C 5,C 6,O 12) 122.26 -0.000813 -0.02 122.24 + 44. A(C 1,C 6,O 12) 116.65 0.001053 -0.12 116.53 + 45. A(C 1,C 6,C 5) 120.97 -0.000240 0.13 121.10 + 46. A(C 10,O 9,H 13) 108.09 -0.001241 1.00 109.08 + 47. A(O 7,C 10,O 9) 120.39 0.000810 -0.08 120.30 + 48. A(C 5,C 10,O 9) 115.81 -0.000060 0.13 115.94 + 49. A(C 5,C 10,O 7) 123.73 -0.000897 0.02 123.75 + 50. A(C 4,C 11,O 12) 110.05 0.001179 -0.10 109.95 + 51. A(C 4,C 11,O 8) 126.90 -0.001939 0.88 127.79 + 52. A(O 8,C 11,O 12) 123.03 0.000747 -0.78 122.25 + 53. A(C 6,O 12,C 11) 119.80 -0.001594 1.19 120.99 + 54. D(C 3,C 2,C 0,H 14) -179.82 0.000142 -0.25 -180.07 + 55. D(H 16,C 2,C 0,C 5) 179.70 -0.000135 0.25 179.94 + 56. D(H 16,C 2,C 0,H 14) -0.00 0.000074 -0.15 -0.16 + 57. D(C 3,C 2,C 0,C 5) -0.12 -0.000066 0.15 0.03 + 58. D(H 17,C 3,C 1,C 6) 179.93 -0.000086 0.06 179.99 + 59. D(C 1,C 3,C 2,H 16) -179.79 0.000024 -0.09 -179.89 + 60. D(C 2,C 3,C 1,C 6) -0.06 -0.000011 -0.10 -0.16 + 61. D(H 17,C 3,C 2,H 16) 0.21 0.000099 -0.25 -0.04 + 62. D(H 17,C 3,C 2,C 0) -179.97 0.000030 -0.16 -180.12 + 63. D(C 2,C 3,C 1,H 15) -179.42 0.000137 -0.21 -179.63 + 64. D(H 17,C 3,C 1,H 15) 0.57 0.000062 -0.05 0.52 + 65. D(C 1,C 3,C 2,C 0) 0.03 -0.000045 -0.00 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.95 0.000015 0.20 180.15 + 67. D(C 10,C 5,C 0,C 2) -179.42 0.000396 -0.65 -180.07 + 68. D(C 6,C 5,C 0,C 2) 0.25 0.000230 -0.21 0.04 + 69. D(C 10,C 5,C 0,H 14) 0.29 0.000181 -0.24 0.05 + 70. D(O 12,C 6,C 5,C 10) -4.68 -0.000427 0.27 -4.41 + 71. D(C 1,C 6,C 5,C 10) 179.34 -0.000465 0.60 179.94 + 72. D(C 1,C 6,C 5,C 0) -0.28 -0.000286 0.11 -0.17 + 73. D(O 12,C 6,C 1,H 15) 3.37 0.000052 0.46 3.83 + 74. D(O 12,C 6,C 1,C 3) -176.00 0.000211 0.35 -175.66 + 75. D(O 12,C 6,C 5,C 0) 175.70 -0.000247 -0.22 175.48 + 76. D(C 5,C 6,C 1,H 15) 179.56 0.000019 0.15 179.71 + 77. D(C 5,C 6,C 1,C 3) 0.19 0.000179 0.04 0.23 + 78. D(O 7,C 10,O 9,H 13) 2.19 0.001346 -2.48 -0.29 + 79. D(C 5,C 10,O 9,H 13) 179.28 -0.001788 3.82 183.10 + 80. D(O 9,C 10,C 5,C 6) 0.90 0.001560 -4.10 -3.20 + 81. D(O 9,C 10,C 5,C 0) -179.47 0.001386 -3.62 -183.09 + 82. D(O 7,C 10,C 5,C 6) 177.88 -0.001634 2.60 180.47 + 83. D(O 7,C 10,C 5,C 0) -2.49 -0.001808 3.08 0.58 + 84. D(O 8,C 11,C 4,H 18) -121.90 0.000152 0.54 -121.36 + 85. D(O 12,C 11,C 4,H 20) -59.54 -0.000328 0.59 -58.95 + 86. D(O 12,C 11,C 4,H 19) 179.94 0.000189 0.03 179.97 + 87. D(O 12,C 11,C 4,H 18) 59.58 0.000689 -0.51 59.07 + 88. D(O 8,C 11,C 4,H 20) 118.97 -0.000865 1.64 120.62 + 89. D(O 8,C 11,C 4,H 19) -1.54 -0.000348 1.08 -0.46 + 90. D(C 6,O 12,C 11,O 8) 4.48 -0.000538 2.27 6.75 + 91. D(C 6,O 12,C 11,C 4) -176.94 -0.001098 3.41 -173.52 + 92. D(C 11,O 12,C 6,C 5) 79.41 0.000306 -2.62 76.79 + 93. D(C 11,O 12,C 6,C 1) -104.45 0.000297 -2.93 -107.38 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.100426 -0.179911 0.299889 + C 0.771933 2.113603 -0.564081 + C 2.829189 0.973473 0.018864 + C 2.161550 2.126819 -0.415837 + C -3.658673 0.929574 -0.050188 + C 0.699329 -0.216685 0.156500 + C 0.051375 0.955223 -0.283448 + O 0.673953 -2.506695 0.879507 + O -1.935128 1.197717 1.666724 + O -1.328715 -1.525453 0.411210 + C 0.053307 -1.504725 0.487357 + C -2.271084 1.054853 0.496840 + O -1.336632 0.995089 -0.548862 + H -1.652368 -2.405662 0.697344 + H 2.595052 -1.082890 0.635825 + H 0.234424 2.990187 -0.904149 + H 3.906743 0.974692 0.138546 + H 2.716686 3.032222 -0.636207 + H -3.754596 -0.020474 -0.584483 + H -4.374910 0.976379 0.769392 + H -3.859681 1.731343 -0.768223 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.969229 -0.339983 0.566708 + 1 C 6.0000 0 12.011 1.458743 3.994131 -1.065959 + 2 C 6.0000 0 12.011 5.346392 1.839597 0.035647 + 3 C 6.0000 0 12.011 4.084737 4.019106 -0.785818 + 4 C 6.0000 0 12.011 -6.913890 1.756641 -0.094842 + 5 C 6.0000 0 12.011 1.321541 -0.409475 0.295741 + 6 C 6.0000 0 12.011 0.097085 1.805109 -0.535639 + 7 O 8.0000 0 15.999 1.273586 -4.736966 1.662027 + 8 O 8.0000 0 15.999 -3.656861 2.263358 3.149651 + 9 O 8.0000 0 15.999 -2.510908 -2.882689 0.777075 + 10 C 6.0000 0 12.011 0.100735 -2.843517 0.920972 + 11 C 6.0000 0 12.011 -4.291726 1.993382 0.938892 + 12 O 8.0000 0 15.999 -2.525869 1.880445 -1.037199 + 13 H 1.0000 0 1.008 -3.122524 -4.546043 1.317789 + 14 H 1.0000 0 1.008 4.903937 -2.046365 1.201536 + 15 H 1.0000 0 1.008 0.442998 5.650635 -1.708594 + 16 H 1.0000 0 1.008 7.382675 1.841900 0.261815 + 17 H 1.0000 0 1.008 5.133793 5.730069 -1.202258 + 18 H 1.0000 0 1.008 -7.095158 -0.038690 -1.104514 + 19 H 1.0000 0 1.008 -8.267382 1.845090 1.453940 + 20 H 1.0000 0 1.008 -7.293740 3.271765 -1.451731 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.787749 0.000 0.000 + C 1 2 0 1.392970 60.369 0.000 + C 2 1 3 1.397564 60.071 0.000 + C 2 1 3 4.614789 102.235 187.618 + C 1 2 3 1.408895 61.055 180.043 + C 2 1 3 1.392768 59.989 179.871 + O 6 1 2 2.401568 90.273 180.222 + O 5 2 1 2.447508 51.238 64.325 + O 8 6 1 2.278775 62.408 178.270 + C 8 6 1 1.242146 30.802 180.503 + C 9 5 2 1.225522 28.900 343.499 + O 12 9 5 1.403661 122.251 179.556 + H 10 8 6 0.980506 81.000 181.853 + H 1 2 3 1.082995 178.699 182.423 + H 2 1 3 1.083034 178.615 166.184 + H 3 1 2 1.084181 119.910 179.902 + H 4 2 1 1.084663 119.685 180.133 + H 5 2 1 1.094195 104.629 307.431 + H 5 2 1 1.089449 134.744 87.218 + H 5 2 1 1.094902 85.144 200.666 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268082 0.000 0.000 + C 1 2 0 2.632332 60.369 0.000 + C 2 1 3 2.641012 60.071 0.000 + C 2 1 3 8.720688 102.235 187.618 + C 1 2 3 2.662425 61.055 180.043 + C 2 1 3 2.631951 59.989 179.871 + O 6 1 2 4.538305 90.273 180.222 + O 5 2 1 4.625120 51.238 64.325 + O 8 6 1 4.306261 62.408 178.270 + C 8 6 1 2.347316 30.802 180.503 + C 9 5 2 2.315901 28.900 343.499 + O 12 9 5 2.652535 122.251 179.556 + H 10 8 6 1.852888 81.000 181.853 + H 1 2 3 2.046563 178.699 182.423 + H 2 1 3 2.046638 178.615 166.184 + H 3 1 2 2.048806 119.910 179.902 + H 4 2 1 2.049717 119.685 180.133 + H 5 2 1 2.067730 104.629 307.431 + H 5 2 1 2.058760 134.744 87.218 + H 5 2 1 2.069066 85.144 200.666 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.519e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25859 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25859 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.32 (62.13%) +Average number of basis functions per batch ... 89.11 (67.00%) +Average number of large shells per batch ... 36.06 (71.65%) +Average number of large basis fcns per batch ... 65.31 (73.29%) +Maximum spatial batch extension ... 18.30, 20.46, 25.60 au +Average spatial batch extension ... 3.29, 3.55, 3.91 au + +Time for grid setup = 0.903 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4898027465 0.000000000000 0.01134308 0.00037802 0.0199634 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49128204 -0.0014792894 0.002555 0.002555 0.030699 0.001125 + *** Restarting incremental Fock matrix formation *** + 2 -648.49538278 -0.0041007403 0.001327 0.005005 0.004350 0.000226 + 3 -648.49552362 -0.0001408482 0.000376 0.001917 0.002395 0.000110 + 4 -648.49550539 0.0000182339 0.000978 0.001117 0.001681 0.000067 + 5 -648.49553077 -0.0000253829 0.000100 0.000525 0.000610 0.000023 + 6 -648.49552988 0.0000008903 0.000198 0.000355 0.000392 0.000015 + 7 -648.49553116 -0.0000012815 0.000016 0.000062 0.000075 0.000003 + 8 -648.49553116 0.0000000091 0.000024 0.000040 0.000047 0.000002 + 9 -648.49553118 -0.0000000216 0.000003 0.000010 0.000017 0.000001 + 10 -648.49553118 0.0000000010 0.000007 0.000008 0.000012 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97525 ( 1.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97525 +Total number of batches ... 1536 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.53 (56.22%) +Average number of basis functions per batch ... 80.97 (60.88%) +Average number of large shells per batch ... 32.00 (70.27%) +Average number of large basis fcns per batch ... 58.17 (71.85%) +Maximum spatial batch extension ... 18.12, 19.92, 21.44 au +Average spatial batch extension ... 2.24, 2.38, 2.49 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000395937 +Integrated number of electrons ... 94.000026801 +Previous integrated no of electrons ... 94.005144282 +Total Energy : -648.49513524 Eh -17646.44976 eV + Last Energy change ... -1.2056e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4446e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495135240873 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000880246 -0.000504736 0.000403292 + 2 C : -0.002052168 -0.001292398 0.000542089 + 3 C : 0.000910348 -0.000741442 0.000151246 + 4 C : 0.000217572 0.000813516 -0.000412677 + 5 C : -0.000514581 -0.000446710 0.000197950 + 6 C : 0.000463334 0.000083343 0.001993077 + 7 C : 0.004683976 0.002589063 -0.000279740 + 8 O : 0.002189137 -0.001411467 0.004048609 + 9 O : 0.002010784 -0.000854500 -0.000167669 + 10 O : -0.003850098 -0.000817557 0.003442365 + 11 C : 0.001708069 0.001377501 -0.008915689 + 12 C : -0.002863482 0.001234532 -0.002058459 + 13 O : -0.001834186 -0.001142616 0.002290706 + 14 H : -0.000691771 0.001020464 -0.000447894 + 15 H : 0.000086836 0.000283643 -0.000191799 + 16 H : 0.000245098 0.000048323 0.000024160 + 17 H : -0.000126237 -0.000159403 -0.000006578 + 18 H : -0.000119592 -0.000079180 0.000079414 + 19 H : -0.000179505 0.000094067 -0.000483248 + 20 H : 0.000600084 -0.000074128 0.000066240 + 21 H : 0.000027361 -0.000093435 -0.000090076 + +Norm of the cartesian gradient ... 0.014464001 +RMS gradient ... 0.001822293 +MAX gradient ... 0.008915689 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.960 sec + +One electron gradient .... 0.309 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.656 sec ( 75.9%) +XC gradient .... 10.358 sec ( 22.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495135241 Eh +Current gradient norm .... 0.014464001 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994183350 +Lowest eigenvalues of augmented Hessian: + -0.000734363 0.012650939 0.013536378 0.015627589 0.018313280 +Length of the computed step .... 0.108330941 +The final length of the internal step .... 0.108330941 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0112333953 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0523651385 RMS(Int)= 1.4544967024 + Iter 1: RMS(Cart)= 0.0013729470 RMS(Int)= 0.0008337237 + Iter 2: RMS(Cart)= 0.0000708182 RMS(Int)= 0.0000207198 + Iter 3: RMS(Cart)= 0.0000040850 RMS(Int)= 0.0000026130 + Iter 4: RMS(Cart)= 0.0000002246 RMS(Int)= 0.0000000745 + Iter 5: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000086 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00000863 0.00000500 NO + RMS gradient 0.00112002 0.00010000 NO + MAX gradient 0.00436307 0.00030000 NO + RMS step 0.01123340 0.00200000 NO + MAX step 0.05194976 0.00400000 NO + .................................................... + Max(Bonds) 0.0029 Max(Angles) 0.36 + Max(Dihed) 2.98 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000105 0.0000 1.3930 + 2. B(C 3,C 2) 1.4018 0.001145 -0.0009 1.4009 + 3. B(C 3,C 1) 1.3976 0.000744 -0.0005 1.3971 + 4. B(C 5,C 0) 1.4089 -0.000675 0.0003 1.4092 + 5. B(C 6,C 5) 1.4095 -0.000422 0.0002 1.4097 + 6. B(C 6,C 1) 1.3928 -0.001796 0.0013 1.3941 + 7. B(C 10,C 5) 1.4785 -0.000308 0.0006 1.4791 + 8. B(C 10,O 9) 1.3843 0.004363 -0.0029 1.3814 + 9. B(C 10,O 7) 1.2421 0.003505 -0.0015 1.2407 + 10. B(C 11,O 8) 1.2255 0.000279 -0.0000 1.2255 + 11. B(C 11,C 4) 1.4968 0.000248 0.0001 1.4969 + 12. B(O 12,C 11) 1.4037 -0.001333 0.0008 1.4045 + 13. B(O 12,C 6) 1.4137 0.002747 -0.0015 1.4122 + 14. B(H 13,O 9) 0.9805 -0.000824 0.0010 0.9815 + 15. B(H 14,C 0) 1.0830 -0.000265 0.0003 1.0833 + 16. B(H 15,C 1) 1.0830 -0.000082 0.0001 1.0831 + 17. B(H 16,C 2) 1.0842 -0.000129 0.0001 1.0843 + 18. B(H 17,C 3) 1.0847 -0.000137 0.0002 1.0848 + 19. B(H 18,C 4) 1.0942 0.000180 -0.0002 1.0940 + 20. B(H 19,C 4) 1.0894 -0.000357 0.0005 1.0899 + 21. B(H 20,C 4) 1.0949 -0.000007 -0.0001 1.0948 + 22. A(C 5,C 0,H 14) 117.65 0.000346 0.04 117.69 + 23. A(C 2,C 0,C 5) 121.42 -0.000236 0.01 121.43 + 24. A(C 2,C 0,H 14) 120.93 -0.000110 -0.05 120.88 + 25. A(C 3,C 1,C 6) 120.06 -0.000415 0.04 120.10 + 26. A(C 6,C 1,H 15) 118.66 0.000447 0.00 118.67 + 27. A(C 3,C 1,H 15) 121.27 -0.000034 -0.04 121.23 + 28. A(C 3,C 2,H 16) 120.44 0.000283 -0.03 120.41 + 29. A(C 0,C 2,H 16) 119.91 -0.000010 0.01 119.92 + 30. A(C 0,C 2,C 3) 119.65 -0.000273 0.03 119.67 + 31. A(C 1,C 3,H 17) 119.69 -0.000005 0.02 119.70 + 32. A(C 1,C 3,C 2) 119.91 -0.000103 0.00 119.91 + 33. A(C 2,C 3,H 17) 120.40 0.000109 -0.02 120.38 + 34. A(H 18,C 4,H 20) 107.43 -0.000340 0.14 107.56 + 35. A(C 11,C 4,H 20) 110.40 0.000045 -0.03 110.37 + 36. A(H 18,C 4,H 19) 110.30 0.000188 -0.09 110.21 + 37. A(C 11,C 4,H 19) 109.33 -0.000721 0.09 109.42 + 38. A(H 19,C 4,H 20) 109.95 0.000304 -0.07 109.88 + 39. A(C 11,C 4,H 18) 109.41 0.000541 -0.03 109.39 + 40. A(C 0,C 5,C 10) 115.75 0.000317 -0.02 115.73 + 41. A(C 0,C 5,C 6) 117.85 0.000258 -0.00 117.85 + 42. A(C 6,C 5,C 10) 126.39 -0.000574 0.02 126.41 + 43. A(C 5,C 6,O 12) 122.23 -0.001937 0.20 122.43 + 44. A(C 1,C 6,O 12) 116.53 0.001157 -0.11 116.42 + 45. A(C 1,C 6,C 5) 121.10 0.000769 -0.08 121.03 + 46. A(C 10,O 9,H 13) 109.08 0.001896 -0.32 108.77 + 47. A(O 7,C 10,O 9) 120.27 0.000645 -0.06 120.21 + 48. A(C 5,C 10,O 9) 115.91 0.000468 -0.07 115.84 + 49. A(C 5,C 10,O 7) 123.72 -0.001366 0.12 123.83 + 50. A(C 4,C 11,O 12) 109.96 0.001504 -0.14 109.82 + 51. A(C 4,C 11,O 8) 127.79 0.001518 -0.23 127.56 + 52. A(O 8,C 11,O 12) 122.25 -0.003017 0.36 122.62 + 53. A(C 6,O 12,C 11) 120.99 0.001737 -0.30 120.69 + 54. D(C 3,C 2,C 0,H 14) 179.92 0.000160 -0.25 179.67 + 55. D(H 16,C 2,C 0,C 5) 179.95 0.000018 0.04 179.99 + 56. D(H 16,C 2,C 0,H 14) -0.16 0.000040 -0.07 -0.23 + 57. D(C 3,C 2,C 0,C 5) 0.03 0.000138 -0.14 -0.11 + 58. D(H 17,C 3,C 1,C 6) 179.99 -0.000097 0.17 180.16 + 59. D(C 1,C 3,C 2,H 16) -179.89 -0.000026 0.01 -179.88 + 60. D(C 2,C 3,C 1,C 6) -0.15 -0.000053 0.12 -0.03 + 61. D(H 17,C 3,C 2,H 16) -0.04 0.000018 -0.04 -0.07 + 62. D(H 17,C 3,C 2,C 0) 179.88 -0.000103 0.14 180.02 + 63. D(C 2,C 3,C 1,H 15) -179.63 0.000179 -0.22 -179.85 + 64. D(H 17,C 3,C 1,H 15) 0.52 0.000135 -0.17 0.35 + 65. D(C 1,C 3,C 2,C 0) 0.02 -0.000148 0.19 0.21 + 66. D(C 6,C 5,C 0,H 14) -179.86 0.000048 -0.11 -179.96 + 67. D(C 10,C 5,C 0,C 2) 179.94 0.000380 -0.67 179.26 + 68. D(C 6,C 5,C 0,C 2) 0.04 0.000069 -0.22 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.04 0.000360 -0.56 -0.52 + 70. D(O 12,C 6,C 5,C 10) -4.41 -0.000759 1.32 -3.09 + 71. D(C 1,C 6,C 5,C 10) 179.94 -0.000626 1.03 180.97 + 72. D(C 1,C 6,C 5,C 0) -0.17 -0.000276 0.53 0.37 + 73. D(O 12,C 6,C 1,H 15) 3.83 0.000297 -0.43 3.40 + 74. D(O 12,C 6,C 1,C 3) -175.66 0.000525 -0.78 -176.43 + 75. D(O 12,C 6,C 5,C 0) 175.48 -0.000410 0.83 176.30 + 76. D(C 5,C 6,C 1,H 15) 179.71 0.000041 -0.15 179.56 + 77. D(C 5,C 6,C 1,C 3) 0.23 0.000270 -0.49 -0.26 + 78. D(O 7,C 10,O 9,H 13) -0.34 -0.002300 1.72 1.38 + 79. D(C 5,C 10,O 9,H 13) -176.85 0.002187 -1.67 -178.53 + 80. D(O 9,C 10,C 5,C 6) -3.18 -0.002418 2.49 -0.69 + 81. D(O 9,C 10,C 5,C 0) 176.93 -0.002761 2.98 179.91 + 82. D(O 7,C 10,C 5,C 6) -179.55 0.002160 -1.08 -180.63 + 83. D(O 7,C 10,C 5,C 0) 0.56 0.001817 -0.59 -0.03 + 84. D(O 8,C 11,C 4,H 18) -121.34 0.000200 0.05 -121.29 + 85. D(O 12,C 11,C 4,H 20) -58.97 -0.000510 0.52 -58.45 + 86. D(O 12,C 11,C 4,H 19) 179.95 -0.000450 0.57 180.52 + 87. D(O 12,C 11,C 4,H 18) 59.06 -0.000569 0.65 59.70 + 88. D(O 8,C 11,C 4,H 20) 120.63 0.000259 -0.08 120.56 + 89. D(O 8,C 11,C 4,H 19) -0.45 0.000319 -0.03 -0.47 + 90. D(C 6,O 12,C 11,O 8) 6.80 -0.001001 1.18 7.97 + 91. D(C 6,O 12,C 11,C 4) -173.58 -0.000262 0.58 -173.00 + 92. D(C 11,O 12,C 6,C 5) 76.78 -0.001089 1.70 78.48 + 93. D(C 11,O 12,C 6,C 1) -107.38 -0.001225 1.98 -105.40 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.097496 -0.176769 0.321223 + C 0.765414 2.101031 -0.576356 + C 2.822232 0.978141 0.035923 + C 2.153246 2.122422 -0.417358 + C -3.657603 0.939763 -0.027164 + C 0.697603 -0.222890 0.166300 + C 0.046164 0.942865 -0.285289 + O 0.680589 -2.518920 0.873484 + O -1.927503 1.298815 1.663062 + O -1.314382 -1.564996 0.340102 + C 0.058143 -1.516944 0.488973 + C -2.266203 1.091044 0.503768 + O -1.340984 0.982097 -0.547251 + H -1.629401 -2.456788 0.602445 + H 2.595414 -1.074230 0.667840 + H 0.226833 2.972633 -0.927648 + H 3.898925 0.986426 0.164101 + H 2.706272 3.027945 -0.643224 + H -3.759450 -0.038979 -0.505239 + H -4.370305 1.034687 0.791981 + H -3.860320 1.701328 -0.787154 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.963693 -0.334046 0.607023 + 1 C 6.0000 0 12.011 1.446423 3.970373 -1.089155 + 2 C 6.0000 0 12.011 5.333245 1.848419 0.067884 + 3 C 6.0000 0 12.011 4.069046 4.010796 -0.788692 + 4 C 6.0000 0 12.011 -6.911869 1.775895 -0.051333 + 5 C 6.0000 0 12.011 1.318279 -0.421201 0.314262 + 6 C 6.0000 0 12.011 0.087238 1.781756 -0.539117 + 7 O 8.0000 0 15.999 1.286126 -4.760070 1.650646 + 8 O 8.0000 0 15.999 -3.642453 2.454405 3.142733 + 9 O 8.0000 0 15.999 -2.483821 -2.957414 0.642700 + 10 C 6.0000 0 12.011 0.109875 -2.866610 0.924025 + 11 C 6.0000 0 12.011 -4.282504 2.061774 0.951983 + 12 O 8.0000 0 15.999 -2.534092 1.855895 -1.034155 + 13 H 1.0000 0 1.008 -3.079122 -4.642656 1.138455 + 14 H 1.0000 0 1.008 4.904621 -2.030000 1.262035 + 15 H 1.0000 0 1.008 0.428652 5.617462 -1.753001 + 16 H 1.0000 0 1.008 7.367900 1.864074 0.310106 + 17 H 1.0000 0 1.008 5.114112 5.721986 -1.215517 + 18 H 1.0000 0 1.008 -7.104330 -0.073659 -0.954764 + 19 H 1.0000 0 1.008 -8.258679 1.955276 1.496628 + 20 H 1.0000 0 1.008 -7.294948 3.215043 -1.487505 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.787196 0.000 0.000 + C 1 2 0 1.393003 60.340 0.000 + C 2 1 3 1.397074 60.072 0.107 + C 2 1 3 4.605783 102.387 188.584 + C 1 2 3 1.409194 61.090 180.003 + C 2 1 3 1.394055 60.026 180.182 + O 6 1 2 2.402531 90.341 179.265 + O 5 2 1 2.445206 50.649 66.204 + O 8 6 1 2.274725 62.382 179.936 + C 8 6 1 1.240662 30.741 179.981 + C 9 5 2 1.225500 29.033 343.083 + O 12 9 5 1.404472 122.615 178.879 + H 10 8 6 0.981506 80.664 181.380 + H 1 2 3 1.083282 178.765 188.766 + H 2 1 3 1.083128 178.674 170.592 + H 3 1 2 1.084328 119.916 179.984 + H 4 2 1 1.084815 119.703 180.088 + H 5 2 1 1.094013 105.240 309.727 + H 5 2 1 1.089933 134.075 89.383 + H 5 2 1 1.094833 85.392 202.762 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.267038 0.000 0.000 + C 1 2 0 2.632394 60.340 0.000 + C 2 1 3 2.640088 60.072 0.107 + C 2 1 3 8.703668 102.387 188.584 + C 1 2 3 2.662990 61.090 180.003 + C 2 1 3 2.634382 60.026 180.182 + O 6 1 2 4.540125 90.341 179.265 + O 5 2 1 4.620770 50.649 66.204 + O 8 6 1 4.298607 62.382 179.936 + C 8 6 1 2.344512 30.741 179.981 + C 9 5 2 2.315860 29.033 343.083 + O 12 9 5 2.654067 122.615 178.879 + H 10 8 6 1.854777 80.664 181.380 + H 1 2 3 2.047107 178.765 188.766 + H 2 1 3 2.046815 178.674 170.592 + H 3 1 2 2.049082 119.916 179.984 + H 4 2 1 2.050004 119.703 180.088 + H 5 2 1 2.067384 105.240 309.727 + H 5 2 1 2.059675 134.075 89.383 + H 5 2 1 2.068934 85.392 202.762 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.503e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25856 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25856 +Total number of batches ... 416 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.27 (62.07%) +Average number of basis functions per batch ... 88.96 (66.89%) +Average number of large shells per batch ... 36.06 (71.72%) +Average number of large basis fcns per batch ... 65.31 (73.41%) +Maximum spatial batch extension ... 18.31, 20.25, 25.60 au +Average spatial batch extension ... 3.27, 3.51, 3.97 au + +Time for grid setup = 0.855 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4902893153 0.000000000000 0.00766107 0.00026315 0.0379021 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49167420 -0.0013848843 0.002043 0.002043 0.024825 0.000815 + *** Restarting incremental Fock matrix formation *** + 2 -648.49551924 -0.0038450421 0.001792 0.004045 0.005351 0.000203 + 3 -648.49564536 -0.0001261204 0.000888 0.003055 0.003595 0.000146 + 4 -648.49560789 0.0000374739 0.001850 0.002090 0.002743 0.000097 + 5 -648.49565870 -0.0000508097 0.000159 0.000390 0.000655 0.000025 + 6 -648.49565769 0.0000010063 0.000257 0.000244 0.000442 0.000015 + 7 -648.49565932 -0.0000016272 0.000028 0.000086 0.000141 0.000005 + 8 -648.49565928 0.0000000393 0.000055 0.000061 0.000098 0.000003 + 9 -648.49565934 -0.0000000578 0.000007 0.000021 0.000059 0.000002 + 10 -648.49565933 0.0000000030 0.000012 0.000016 0.000037 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97531 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97531 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.50 (56.17%) +Average number of basis functions per batch ... 80.85 (60.79%) +Average number of large shells per batch ... 31.90 (70.13%) +Average number of large basis fcns per batch ... 58.05 (71.80%) +Maximum spatial batch extension ... 18.54, 18.39, 19.48 au +Average spatial batch extension ... 2.28, 2.37, 2.52 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000202701 +Integrated number of electrons ... 94.000023384 +Previous integrated no of electrons ... 94.003801891 +Total Energy : -648.49545664 Eh -17646.45850 eV + Last Energy change ... -4.9157e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1026e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495456638736 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000821198 -0.000540786 0.000271603 + 2 C : -0.001542748 -0.000762051 -0.000082317 + 3 C : 0.000378776 -0.000040291 0.000053998 + 4 C : 0.000240014 0.000197640 -0.000108075 + 5 C : -0.000018098 -0.000225283 -0.000068695 + 6 C : 0.000566984 -0.000101241 0.000381354 + 7 C : 0.002496228 0.000882720 0.000127505 + 8 O : 0.000850338 -0.000794880 0.000670611 + 9 O : 0.000399989 0.000485001 -0.000072747 + 10 O : -0.001147759 -0.001334466 0.000081256 + 11 C : 0.000469392 0.001230983 -0.001299913 + 12 C : -0.000762113 0.000330534 -0.000491388 + 13 O : -0.001199933 0.000008827 0.000770057 + 14 H : -0.000398887 0.000355881 -0.000009912 + 15 H : 0.000273828 0.000209018 -0.000089048 + 16 H : 0.000285169 0.000146642 0.000018266 + 17 H : -0.000020596 -0.000099723 -0.000060586 + 18 H : -0.000039317 -0.000016973 0.000084726 + 19 H : -0.000196234 0.000009824 -0.000214077 + 20 H : 0.000256849 -0.000080313 0.000151601 + 21 H : -0.000043275 0.000069247 0.000057259 + +Norm of the cartesian gradient ... 0.004924660 +RMS gradient ... 0.000620449 +MAX gradient ... 0.002496228 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.738 sec + +One electron gradient .... 0.304 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.588 sec ( 76.1%) +XC gradient .... 10.255 sec ( 21.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495456639 Eh +Current gradient norm .... 0.004924660 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997826586 +Lowest eigenvalues of augmented Hessian: + -0.000149408 0.012562542 0.013717563 0.015625092 0.018361355 +Length of the computed step .... 0.066038176 +The final length of the internal step .... 0.066038176 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0068478398 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0265697349 RMS(Int)= 0.6513451587 + Iter 1: RMS(Cart)= 0.0005047060 RMS(Int)= 0.0002905258 + Iter 2: RMS(Cart)= 0.0000178085 RMS(Int)= 0.0000051505 + Iter 3: RMS(Cart)= 0.0000006996 RMS(Int)= 0.0000003597 + Iter 4: RMS(Cart)= 0.0000000277 RMS(Int)= 0.0000000090 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00032140 0.00000500 NO + RMS gradient 0.00046581 0.00010000 NO + MAX gradient 0.00156493 0.00030000 NO + RMS step 0.00684784 0.00200000 NO + MAX step 0.03022611 0.00400000 NO + .................................................... + Max(Bonds) 0.0021 Max(Angles) 0.29 + Max(Dihed) 1.73 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000136 -0.0000 1.3930 + 2. B(C 3,C 2) 1.4009 0.000170 -0.0005 1.4004 + 3. B(C 3,C 1) 1.3971 0.000311 -0.0004 1.3967 + 4. B(C 5,C 0) 1.4092 -0.000307 0.0002 1.4094 + 5. B(C 6,C 5) 1.4097 0.000763 -0.0007 1.4090 + 6. B(C 6,C 1) 1.3941 -0.000915 0.0012 1.3952 + 7. B(C 10,C 5) 1.4791 0.000427 -0.0001 1.4790 + 8. B(C 10,O 9) 1.3814 0.001556 -0.0021 1.3793 + 9. B(C 10,O 7) 1.2407 0.001272 -0.0011 1.2396 + 10. B(C 11,O 8) 1.2255 0.000110 -0.0000 1.2255 + 11. B(C 11,C 4) 1.4969 0.000083 0.0003 1.4972 + 12. B(O 12,C 11) 1.4045 -0.000252 0.0003 1.4048 + 13. B(O 12,C 6) 1.4122 0.001565 -0.0014 1.4108 + 14. B(H 13,O 9) 0.9815 -0.000203 0.0007 0.9822 + 15. B(H 14,C 0) 1.0833 -0.000085 0.0002 1.0835 + 16. B(H 15,C 1) 1.0831 -0.000021 0.0001 1.0832 + 17. B(H 16,C 2) 1.0843 -0.000031 0.0001 1.0844 + 18. B(H 17,C 3) 1.0848 -0.000045 0.0001 1.0849 + 19. B(H 18,C 4) 1.0940 0.000116 -0.0002 1.0938 + 20. B(H 19,C 4) 1.0899 -0.000072 0.0003 1.0902 + 21. B(H 20,C 4) 1.0948 0.000024 -0.0001 1.0948 + 22. A(C 5,C 0,H 14) 117.69 0.000323 0.03 117.72 + 23. A(C 2,C 0,C 5) 121.43 0.000072 -0.02 121.41 + 24. A(C 2,C 0,H 14) 120.88 -0.000395 -0.01 120.87 + 25. A(C 3,C 1,C 6) 120.10 -0.000070 0.02 120.12 + 26. A(C 6,C 1,H 15) 118.67 0.000359 -0.01 118.65 + 27. A(C 3,C 1,H 15) 121.23 -0.000288 -0.00 121.23 + 28. A(C 3,C 2,H 16) 120.41 0.000090 -0.02 120.39 + 29. A(C 0,C 2,H 16) 119.92 -0.000040 0.01 119.92 + 30. A(C 0,C 2,C 3) 119.67 -0.000050 0.02 119.69 + 31. A(C 1,C 3,H 17) 119.70 -0.000014 0.02 119.72 + 32. A(C 1,C 3,C 2) 119.92 -0.000005 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.38 0.000018 -0.02 120.37 + 34. A(H 18,C 4,H 20) 107.56 -0.000138 0.12 107.68 + 35. A(C 11,C 4,H 20) 110.37 0.000030 -0.02 110.34 + 36. A(H 18,C 4,H 19) 110.21 0.000021 -0.07 110.14 + 37. A(C 11,C 4,H 19) 109.42 -0.000465 0.10 109.52 + 38. A(H 19,C 4,H 20) 109.88 0.000132 -0.06 109.82 + 39. A(C 11,C 4,H 18) 109.39 0.000432 -0.07 109.32 + 40. A(C 0,C 5,C 10) 115.73 -0.000864 0.12 115.85 + 41. A(C 0,C 5,C 6) 117.85 -0.000226 0.05 117.90 + 42. A(C 6,C 5,C 10) 126.41 0.001089 -0.17 126.25 + 43. A(C 5,C 6,O 12) 122.43 0.000486 -0.02 122.42 + 44. A(C 1,C 6,O 12) 116.42 -0.000766 0.08 116.50 + 45. A(C 1,C 6,C 5) 121.03 0.000279 -0.06 120.97 + 46. A(C 10,O 9,H 13) 108.77 0.000873 -0.29 108.47 + 47. A(O 7,C 10,O 9) 120.25 -0.000303 0.04 120.29 + 48. A(C 5,C 10,O 9) 115.88 0.001294 -0.18 115.70 + 49. A(C 5,C 10,O 7) 123.87 -0.000991 0.16 124.03 + 50. A(C 4,C 11,O 12) 109.82 0.000533 -0.09 109.73 + 51. A(C 4,C 11,O 8) 127.56 0.000201 -0.15 127.40 + 52. A(O 8,C 11,O 12) 122.62 -0.000735 0.24 122.86 + 53. A(C 6,O 12,C 11) 120.69 0.000750 -0.28 120.41 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000129 0.24 179.92 + 55. D(H 16,C 2,C 0,C 5) 179.99 0.000082 -0.16 179.83 + 56. D(H 16,C 2,C 0,H 14) -0.24 -0.000062 0.13 -0.11 + 57. D(C 3,C 2,C 0,C 5) -0.10 0.000015 -0.04 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.84 0.000075 -0.12 -179.95 + 59. D(C 1,C 3,C 2,H 16) -179.88 -0.000035 0.10 -179.78 + 60. D(C 2,C 3,C 1,C 6) -0.03 0.000027 -0.03 -0.07 + 61. D(H 17,C 3,C 2,H 16) -0.07 -0.000084 0.18 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.98 -0.000016 0.06 -179.92 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000076 0.09 -179.76 + 64. D(H 17,C 3,C 1,H 15) 0.34 -0.000028 0.01 0.36 + 65. D(C 1,C 3,C 2,C 0) 0.21 0.000032 -0.02 0.20 + 66. D(C 6,C 5,C 0,H 14) -179.97 0.000026 -0.13 -180.10 + 67. D(C 10,C 5,C 0,C 2) 179.27 -0.000273 0.52 179.79 + 68. D(C 6,C 5,C 0,C 2) -0.18 -0.000115 0.16 -0.02 + 69. D(C 10,C 5,C 0,H 14) -0.51 -0.000132 0.23 -0.28 + 70. D(O 12,C 6,C 5,C 10) -3.09 0.000307 -0.46 -3.54 + 71. D(C 1,C 6,C 5,C 10) -179.02 0.000366 -0.61 -179.64 + 72. D(C 1,C 6,C 5,C 0) 0.36 0.000176 -0.21 0.15 + 73. D(O 12,C 6,C 1,H 15) 3.39 -0.000025 -0.12 3.27 + 74. D(O 12,C 6,C 1,C 3) -176.43 -0.000125 0.01 -176.43 + 75. D(O 12,C 6,C 5,C 0) 176.30 0.000117 -0.05 176.25 + 76. D(C 5,C 6,C 1,H 15) 179.56 -0.000034 0.02 179.58 + 77. D(C 5,C 6,C 1,C 3) -0.26 -0.000134 0.15 -0.11 + 78. D(O 7,C 10,O 9,H 13) 1.39 0.000020 0.30 1.69 + 79. D(C 5,C 10,O 9,H 13) -178.54 0.000219 -0.79 -179.33 + 80. D(O 9,C 10,C 5,C 6) -0.70 0.000003 0.24 -0.46 + 81. D(O 9,C 10,C 5,C 0) 179.91 0.000187 -0.16 179.75 + 82. D(O 7,C 10,C 5,C 6) 179.38 0.000210 -0.89 178.48 + 83. D(O 7,C 10,C 5,C 0) -0.02 0.000394 -1.29 -1.31 + 84. D(O 8,C 11,C 4,H 18) -121.30 -0.000102 0.57 -120.73 + 85. D(O 12,C 11,C 4,H 20) -58.45 -0.000166 0.38 -58.06 + 86. D(O 12,C 11,C 4,H 19) -179.47 -0.000048 0.40 -179.07 + 87. D(O 12,C 11,C 4,H 18) 59.71 -0.000054 0.47 60.17 + 88. D(O 8,C 11,C 4,H 20) 120.55 -0.000214 0.48 121.03 + 89. D(O 8,C 11,C 4,H 19) -0.48 -0.000096 0.50 0.03 + 90. D(C 6,O 12,C 11,O 8) 7.96 0.000471 -1.17 6.79 + 91. D(C 6,O 12,C 11,C 4) -172.99 0.000436 -1.05 -174.03 + 92. D(C 11,O 12,C 6,C 5) 78.48 0.000925 -1.73 76.75 + 93. D(C 11,O 12,C 6,C 1) -105.40 0.000906 -1.58 -106.99 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.097001 -0.173081 0.321610 + C 0.767383 2.102883 -0.583381 + C 2.822395 0.980671 0.033380 + C 2.154727 2.123799 -0.423350 + C -3.654693 0.940626 -0.030796 + C 0.696863 -0.218184 0.166882 + C 0.046256 0.944967 -0.290377 + O 0.669185 -2.513785 0.877419 + O -1.923309 1.220295 1.671114 + O -1.318830 -1.544746 0.355856 + C 0.052001 -1.505955 0.503349 + C -2.261469 1.060508 0.504116 + O -1.339378 0.982883 -0.552861 + H -1.634701 -2.437617 0.616007 + H 2.594079 -1.068648 0.674833 + H 0.229883 2.973500 -0.938929 + H 3.898898 0.989538 0.163778 + H 2.708988 3.027896 -0.652376 + H -3.766227 -0.022352 -0.537337 + H -4.367948 1.017775 0.790097 + H -3.848926 1.727707 -0.766515 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.962758 -0.327076 0.607755 + 1 C 6.0000 0 12.011 1.450144 3.973873 -1.102431 + 2 C 6.0000 0 12.011 5.333553 1.853200 0.063079 + 3 C 6.0000 0 12.011 4.071845 4.013398 -0.800015 + 4 C 6.0000 0 12.011 -6.906369 1.777526 -0.058195 + 5 C 6.0000 0 12.011 1.316880 -0.412307 0.315361 + 6 C 6.0000 0 12.011 0.087411 1.785728 -0.548733 + 7 O 8.0000 0 15.999 1.264577 -4.750365 1.658081 + 8 O 8.0000 0 15.999 -3.634527 2.306024 3.157948 + 9 O 8.0000 0 15.999 -2.492228 -2.919148 0.672470 + 10 C 6.0000 0 12.011 0.098268 -2.845842 0.951193 + 11 C 6.0000 0 12.011 -4.273557 2.004071 0.952642 + 12 O 8.0000 0 15.999 -2.531057 1.857379 -1.044756 + 13 H 1.0000 0 1.008 -3.089138 -4.606428 1.164084 + 14 H 1.0000 0 1.008 4.902099 -2.019452 1.275250 + 15 H 1.0000 0 1.008 0.434416 5.619100 -1.774319 + 16 H 1.0000 0 1.008 7.367850 1.869956 0.309496 + 17 H 1.0000 0 1.008 5.119246 5.721894 -1.232812 + 18 H 1.0000 0 1.008 -7.117138 -0.042240 -1.015420 + 19 H 1.0000 0 1.008 -8.254226 1.923317 1.493067 + 20 H 1.0000 0 1.008 -7.273415 3.264893 -1.448503 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786917 0.000 0.000 + C 1 2 0 1.392988 60.320 0.000 + C 2 1 3 1.396700 60.074 0.099 + C 2 1 3 4.605535 102.300 188.594 + C 1 2 3 1.409384 61.087 179.949 + C 2 1 3 1.395223 60.042 180.130 + O 6 1 2 2.403209 90.547 179.176 + O 5 2 1 2.443850 51.276 63.726 + O 8 6 1 2.272283 62.280 179.476 + C 8 6 1 1.239583 30.670 178.820 + C 9 5 2 1.225466 29.121 342.905 + O 12 9 5 1.404806 122.860 178.997 + H 10 8 6 0.982176 80.380 180.989 + H 1 2 3 1.083463 178.805 179.280 + H 2 1 3 1.083187 178.663 167.391 + H 3 1 2 1.084409 119.923 179.879 + H 4 2 1 1.084919 119.719 180.015 + H 5 2 1 1.093779 105.339 307.709 + H 5 2 1 1.090206 134.480 88.039 + H 5 2 1 1.094762 84.738 200.794 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.266510 0.000 0.000 + C 1 2 0 2.632367 60.320 0.000 + C 2 1 3 2.639381 60.074 0.099 + C 2 1 3 8.703199 102.300 188.594 + C 1 2 3 2.663349 61.087 179.949 + C 2 1 3 2.636589 60.042 180.130 + O 6 1 2 4.541407 90.547 179.176 + O 5 2 1 4.618207 51.276 63.726 + O 8 6 1 4.293992 62.280 179.476 + C 8 6 1 2.342472 30.670 178.820 + C 9 5 2 2.315796 29.121 342.905 + O 12 9 5 2.654699 122.860 178.997 + H 10 8 6 1.856044 80.380 180.989 + H 1 2 3 2.047449 178.805 179.280 + H 2 1 3 2.046927 178.663 167.391 + H 3 1 2 2.049236 119.923 179.879 + H 4 2 1 2.050200 119.719 180.015 + H 5 2 1 2.066943 105.339 307.709 + H 5 2 1 2.060192 134.480 88.039 + H 5 2 1 2.068801 84.738 200.794 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.504e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25865 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25865 +Total number of batches ... 416 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.48 (62.32%) +Average number of basis functions per batch ... 89.30 (67.14%) +Average number of large shells per batch ... 36.26 (71.83%) +Average number of large basis fcns per batch ... 65.73 (73.61%) +Maximum spatial batch extension ... 18.31, 20.23, 25.60 au +Average spatial batch extension ... 3.25, 3.50, 3.88 au + +Time for grid setup = 0.858 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4939554932 0.000000000000 0.00565040 0.00014491 0.0278711 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49443296 -0.0004774672 0.001606 0.001606 0.018355 0.000457 + *** Restarting incremental Fock matrix formation *** + 2 -648.49575317 -0.0013202060 0.001318 0.002163 0.003975 0.000115 + 3 -648.49579583 -0.0000426654 0.000278 0.000951 0.001317 0.000049 + 4 -648.49579157 0.0000042636 0.000673 0.000689 0.000971 0.000031 + 5 -648.49579773 -0.0000061650 0.000060 0.000176 0.000349 0.000011 + 6 -648.49579756 0.0000001755 0.000089 0.000138 0.000200 0.000007 + 7 -648.49579785 -0.0000002969 0.000010 0.000025 0.000058 0.000003 + 8 -648.49579785 0.0000000052 0.000015 0.000022 0.000040 0.000002 + 9 -648.49579786 -0.0000000104 0.000006 0.000016 0.000032 0.000001 + 10 -648.49579786 0.0000000013 0.000009 0.000011 0.000019 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97525 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97525 +Total number of batches ... 1535 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.58 (56.27%) +Average number of basis functions per batch ... 81.03 (60.93%) +Average number of large shells per batch ... 31.99 (70.19%) +Average number of large basis fcns per batch ... 58.18 (71.80%) +Maximum spatial batch extension ... 17.79, 19.01, 19.57 au +Average spatial batch extension ... 2.26, 2.38, 2.54 au + +Final grid set up in 3.5 sec +Final integration ... done ( 2.1 sec) +Change in XC energy ... 0.000291636 +Integrated number of electrons ... 94.000010532 +Previous integrated no of electrons ... 94.004272248 +Total Energy : -648.49550622 Eh -17646.45985 eV + Last Energy change ... -2.3847e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1677e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495506224883 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000597208 -0.000480156 -0.000095905 + 2 C : -0.000599775 -0.000162199 0.000285200 + 3 C : 0.000017927 0.000373114 -0.000054703 + 4 C : 0.000264863 -0.000048408 0.000101544 + 5 C : 0.000018378 -0.000351967 -0.000313252 + 6 C : -0.000075069 -0.000055578 -0.000913186 + 7 C : 0.000987026 0.000463283 0.000192257 + 8 O : -0.000103645 0.000011449 -0.000798856 + 9 O : -0.000194467 -0.000000468 0.000593533 + 10 O : 0.000219261 0.000534290 -0.000428241 + 11 C : -0.000577618 0.000217530 0.001996247 + 12 C : 0.000806563 0.000305924 -0.000795649 + 13 O : -0.000867855 -0.001259036 -0.000123281 + 14 H : 0.000107261 -0.000248536 0.000050841 + 15 H : 0.000343784 0.000177033 0.000026239 + 16 H : 0.000327178 0.000160159 -0.000013359 + 17 H : 0.000014756 -0.000028749 0.000012755 + 18 H : 0.000048271 -0.000013289 -0.000014715 + 19 H : -0.000043639 0.000139044 0.000084543 + 20 H : -0.000048798 -0.000029780 0.000154757 + 21 H : -0.000017215 0.000196626 0.000225806 + +Norm of the cartesian gradient ... 0.003706901 +RMS gradient ... 0.000467026 +MAX gradient ... 0.001996247 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.274 sec + +One electron gradient .... 0.303 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.022 sec ( 75.7%) +XC gradient .... 10.358 sec ( 22.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495506225 Eh +Current gradient norm .... 0.003706901 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999322232 +Lowest eigenvalues of augmented Hessian: + -0.000052624 0.011476446 0.013852233 0.015729153 0.018498690 +Length of the computed step .... 0.036836321 +The final length of the internal step .... 0.036836321 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0038197485 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0054303666 RMS(Int)= 0.0038196998 + Iter 1: RMS(Cart)= 0.0000324088 RMS(Int)= 0.0000175491 + Iter 2: RMS(Cart)= 0.0000002666 RMS(Int)= 0.0000001629 + Iter 3: RMS(Cart)= 0.0000000026 RMS(Int)= 0.0000000015 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00004959 0.00000500 NO + RMS gradient 0.00031374 0.00010000 NO + MAX gradient 0.00126265 0.00030000 NO + RMS step 0.00381975 0.00200000 NO + MAX step 0.01383301 0.00400000 NO + .................................................... + Max(Bonds) 0.0009 Max(Angles) 0.17 + Max(Dihed) 0.79 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000300 -0.0003 1.3927 + 2. B(C 3,C 2) 1.4004 -0.000151 0.0002 1.4006 + 3. B(C 3,C 1) 1.3967 0.000191 -0.0002 1.3965 + 4. B(C 5,C 0) 1.4094 -0.000117 0.0003 1.4097 + 5. B(C 6,C 5) 1.4090 -0.000702 0.0005 1.4095 + 6. B(C 6,C 1) 1.3952 -0.000052 0.0001 1.3953 + 7. B(C 10,C 5) 1.4790 -0.000135 -0.0003 1.4787 + 8. B(C 10,O 9) 1.3793 -0.000297 0.0003 1.3796 + 9. B(C 10,O 7) 1.2396 -0.000308 0.0002 1.2397 + 10. B(C 11,O 8) 1.2255 0.000499 -0.0002 1.2253 + 11. B(C 11,C 4) 1.4972 0.000064 -0.0004 1.4968 + 12. B(O 12,C 11) 1.4048 -0.000417 0.0005 1.4053 + 13. B(O 12,C 6) 1.4108 0.000382 -0.0009 1.4099 + 14. B(H 13,O 9) 0.9822 0.000199 -0.0003 0.9819 + 15. B(H 14,C 0) 1.0835 0.000010 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000020 0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 0.000013 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000024 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0938 -0.000147 0.0001 1.0939 + 20. B(H 19,C 4) 1.0902 0.000137 -0.0002 1.0900 + 21. B(H 20,C 4) 1.0948 0.000001 0.0000 1.0948 + 22. A(C 5,C 0,H 14) 117.72 0.000497 -0.14 117.58 + 23. A(C 2,C 0,C 5) 121.41 -0.000192 0.03 121.44 + 24. A(C 2,C 0,H 14) 120.87 -0.000304 0.11 120.98 + 25. A(C 3,C 1,C 6) 120.12 -0.000234 0.03 120.14 + 26. A(C 6,C 1,H 15) 118.65 0.000488 -0.11 118.54 + 27. A(C 3,C 1,H 15) 121.23 -0.000255 0.08 121.31 + 28. A(C 3,C 2,H 16) 120.39 -0.000019 0.01 120.39 + 29. A(C 0,C 2,H 16) 119.92 -0.000054 0.01 119.93 + 30. A(C 0,C 2,C 3) 119.69 0.000073 -0.02 119.67 + 31. A(C 1,C 3,H 17) 119.72 0.000059 -0.01 119.70 + 32. A(C 1,C 3,C 2) 119.92 -0.000050 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.37 -0.000008 0.01 120.38 + 34. A(H 18,C 4,H 20) 107.68 0.000115 -0.11 107.57 + 35. A(C 11,C 4,H 20) 110.34 -0.000113 0.03 110.37 + 36. A(H 18,C 4,H 19) 110.14 -0.000025 0.05 110.19 + 37. A(C 11,C 4,H 19) 109.52 -0.000116 0.04 109.56 + 38. A(H 19,C 4,H 20) 109.82 -0.000017 0.06 109.88 + 39. A(C 11,C 4,H 18) 109.32 0.000161 -0.06 109.26 + 40. A(C 0,C 5,C 10) 115.85 0.000807 -0.07 115.78 + 41. A(C 0,C 5,C 6) 117.90 0.000080 -0.02 117.88 + 42. A(C 6,C 5,C 10) 126.25 -0.000886 0.09 126.34 + 43. A(C 5,C 6,O 12) 122.42 -0.001263 0.11 122.53 + 44. A(C 1,C 6,O 12) 116.50 0.000938 -0.08 116.42 + 45. A(C 1,C 6,C 5) 120.97 0.000325 -0.03 120.94 + 46. A(C 10,O 9,H 13) 108.47 -0.000335 0.11 108.59 + 47. A(O 7,C 10,O 9) 120.28 0.000212 -0.02 120.26 + 48. A(C 5,C 10,O 9) 115.69 -0.000491 0.02 115.71 + 49. A(C 5,C 10,O 7) 124.02 0.000266 -0.01 124.01 + 50. A(C 4,C 11,O 12) 109.73 0.000108 -0.03 109.70 + 51. A(C 4,C 11,O 8) 127.41 -0.000467 0.12 127.52 + 52. A(O 8,C 11,O 12) 122.86 0.000361 -0.09 122.77 + 53. A(C 6,O 12,C 11) 120.41 -0.000590 0.17 120.58 + 54. D(C 3,C 2,C 0,H 14) 179.92 0.000106 -0.14 179.78 + 55. D(H 16,C 2,C 0,C 5) 179.83 -0.000056 0.05 179.88 + 56. D(H 16,C 2,C 0,H 14) -0.10 0.000070 -0.09 -0.20 + 57. D(C 3,C 2,C 0,C 5) -0.15 -0.000021 0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.95 -0.000030 0.02 -179.93 + 59. D(C 1,C 3,C 2,H 16) -179.78 -0.000010 0.02 -179.76 + 60. D(C 2,C 3,C 1,C 6) -0.07 0.000014 -0.03 -0.09 + 61. D(H 17,C 3,C 2,H 16) 0.11 0.000035 -0.03 0.08 + 62. D(H 17,C 3,C 2,C 0) -179.92 -0.000001 0.02 -179.90 + 63. D(C 2,C 3,C 1,H 15) -179.75 0.000072 -0.08 -179.84 + 64. D(H 17,C 3,C 1,H 15) 0.36 0.000028 -0.03 0.32 + 65. D(C 1,C 3,C 2,C 0) 0.20 -0.000046 0.06 0.26 + 66. D(C 6,C 5,C 0,H 14) 179.91 -0.000009 0.04 179.94 + 67. D(C 10,C 5,C 0,C 2) 179.79 0.000242 -0.33 179.46 + 68. D(C 6,C 5,C 0,C 2) -0.02 0.000115 -0.11 -0.13 + 69. D(C 10,C 5,C 0,H 14) -0.28 0.000119 -0.19 -0.47 + 70. D(O 12,C 6,C 5,C 10) -3.54 -0.000256 0.39 -3.15 + 71. D(C 1,C 6,C 5,C 10) -179.64 -0.000291 0.39 -179.24 + 72. D(C 1,C 6,C 5,C 0) 0.15 -0.000145 0.14 0.30 + 73. D(O 12,C 6,C 1,H 15) 3.27 0.000073 -0.03 3.24 + 74. D(O 12,C 6,C 1,C 3) -176.43 0.000132 -0.08 -176.51 + 75. D(O 12,C 6,C 5,C 0) 176.25 -0.000110 0.14 176.39 + 76. D(C 5,C 6,C 1,H 15) 179.58 0.000025 -0.02 179.56 + 77. D(C 5,C 6,C 1,C 3) -0.11 0.000083 -0.08 -0.19 + 78. D(O 7,C 10,O 9,H 13) 1.69 0.000333 -0.24 1.45 + 79. D(C 5,C 10,O 9,H 13) -179.33 -0.000428 0.40 -178.93 + 80. D(O 9,C 10,C 5,C 6) -0.45 0.000292 -0.12 -0.57 + 81. D(O 9,C 10,C 5,C 0) 179.75 0.000150 0.13 179.88 + 82. D(O 7,C 10,C 5,C 6) 178.48 -0.000502 0.54 179.03 + 83. D(O 7,C 10,C 5,C 0) -1.31 -0.000644 0.79 -0.52 + 84. D(O 8,C 11,C 4,H 18) -120.72 0.000014 0.17 -120.55 + 85. D(O 12,C 11,C 4,H 20) -58.07 -0.000270 0.79 -57.28 + 86. D(O 12,C 11,C 4,H 19) -179.07 -0.000102 0.68 -178.39 + 87. D(O 12,C 11,C 4,H 18) 60.17 -0.000099 0.63 60.80 + 88. D(O 8,C 11,C 4,H 20) 121.04 -0.000158 0.34 121.37 + 89. D(O 8,C 11,C 4,H 19) 0.03 0.000011 0.23 0.26 + 90. D(C 6,O 12,C 11,O 8) 6.80 -0.000264 0.70 7.50 + 91. D(C 6,O 12,C 11,C 4) -174.04 -0.000167 0.21 -173.83 + 92. D(C 11,O 12,C 6,C 5) 76.75 -0.000086 -0.39 76.37 + 93. D(C 11,O 12,C 6,C 1) -106.99 -0.000070 -0.38 -107.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.096520 -0.172474 0.322426 + C 0.767883 2.103473 -0.582992 + C 2.822543 0.980263 0.033251 + C 2.155253 2.123420 -0.424429 + C -3.655093 0.940762 -0.029858 + C 0.696071 -0.217502 0.167937 + C 0.045516 0.946649 -0.288313 + O 0.671569 -2.512149 0.881300 + O -1.925746 1.224296 1.674409 + O -1.317103 -1.549565 0.349688 + C 0.053732 -1.507690 0.498826 + C -2.263461 1.060710 0.508031 + O -1.339579 0.988621 -0.548392 + H -1.633310 -2.441378 0.611870 + H 2.591467 -1.069739 0.674332 + H 0.229281 2.973700 -0.937849 + H 3.899137 0.988427 0.162798 + H 2.709713 3.027071 -0.654624 + H -3.766401 -0.025574 -0.530335 + H -4.370956 1.025677 0.787748 + H -3.844856 1.721681 -0.773304 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.961849 -0.325928 0.609297 + 1 C 6.0000 0 12.011 1.451088 3.974988 -1.101696 + 2 C 6.0000 0 12.011 5.333833 1.852429 0.062836 + 3 C 6.0000 0 12.011 4.072838 4.012683 -0.802054 + 4 C 6.0000 0 12.011 -6.907126 1.777782 -0.056423 + 5 C 6.0000 0 12.011 1.315383 -0.411020 0.317356 + 6 C 6.0000 0 12.011 0.086013 1.788908 -0.544832 + 7 O 8.0000 0 15.999 1.269082 -4.747274 1.665415 + 8 O 8.0000 0 15.999 -3.639133 2.313584 3.164175 + 9 O 8.0000 0 15.999 -2.488963 -2.928253 0.660814 + 10 C 6.0000 0 12.011 0.101539 -2.849122 0.942645 + 11 C 6.0000 0 12.011 -4.277321 2.004452 0.960040 + 12 O 8.0000 0 15.999 -2.531437 1.868223 -1.036311 + 13 H 1.0000 0 1.008 -3.086508 -4.613536 1.156266 + 14 H 1.0000 0 1.008 4.897163 -2.021514 1.274302 + 15 H 1.0000 0 1.008 0.433279 5.619479 -1.772277 + 16 H 1.0000 0 1.008 7.368302 1.867856 0.307644 + 17 H 1.0000 0 1.008 5.120615 5.720336 -1.237061 + 18 H 1.0000 0 1.008 -7.117467 -0.048328 -1.002189 + 19 H 1.0000 0 1.008 -8.259909 1.938248 1.488628 + 20 H 1.0000 0 1.008 -7.265725 3.253505 -1.461333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786574 0.000 0.000 + C 1 2 0 1.392671 60.334 0.000 + C 2 1 3 1.396544 60.073 0.130 + C 2 1 3 4.606579 102.277 188.545 + C 1 2 3 1.409664 61.105 179.984 + C 2 1 3 1.395310 60.071 180.167 + O 6 1 2 2.403100 90.464 179.220 + O 5 2 1 2.444495 51.332 63.849 + O 8 6 1 2.272443 62.290 179.778 + C 8 6 1 1.239736 30.666 179.532 + C 9 5 2 1.225254 29.054 342.766 + O 12 9 5 1.405271 122.770 178.472 + H 10 8 6 0.981865 80.481 181.156 + H 1 2 3 1.083465 178.682 183.370 + H 2 1 3 1.083194 178.593 169.865 + H 3 1 2 1.084392 119.933 179.894 + H 4 2 1 1.084897 119.704 180.030 + H 5 2 1 1.093925 105.410 308.067 + H 5 2 1 1.090022 134.505 88.684 + H 5 2 1 1.094787 84.540 201.321 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.265861 0.000 0.000 + C 1 2 0 2.631767 60.334 0.000 + C 2 1 3 2.639087 60.073 0.130 + C 2 1 3 8.705173 102.277 188.545 + C 1 2 3 2.663879 61.105 179.984 + C 2 1 3 2.636754 60.071 180.167 + O 6 1 2 4.541201 90.464 179.220 + O 5 2 1 4.619427 51.332 63.849 + O 8 6 1 4.294294 62.290 179.778 + C 8 6 1 2.342762 30.666 179.532 + C 9 5 2 2.315395 29.054 342.766 + O 12 9 5 2.655577 122.770 178.472 + H 10 8 6 1.855455 80.481 181.156 + H 1 2 3 2.047451 178.682 183.370 + H 2 1 3 2.046941 178.593 169.865 + H 3 1 2 2.049203 119.933 179.894 + H 4 2 1 2.050158 119.704 180.030 + H 5 2 1 2.067219 105.410 308.067 + H 5 2 1 2.059843 134.505 88.684 + H 5 2 1 2.068847 84.540 201.321 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.510e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25864 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25864 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.40 (62.22%) +Average number of basis functions per batch ... 89.15 (67.03%) +Average number of large shells per batch ... 36.17 (71.77%) +Average number of large basis fcns per batch ... 65.59 (73.57%) +Maximum spatial batch extension ... 18.31, 20.23, 25.60 au +Average spatial batch extension ... 3.28, 3.50, 3.87 au + +Time for grid setup = 0.855 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49573841 -648.4957384093 0.001012 0.001012 0.004934 0.000163 + *** Restarting incremental Fock matrix formation *** + 1 -648.49581508 -0.0000766751 0.000296 0.000874 0.001384 0.000058 + 2 -648.49582378 -0.0000087003 0.000071 0.000151 0.000352 0.000013 + 3 -648.49582367 0.0000001180 0.000111 0.000153 0.000232 0.000007 + 4 -648.49582397 -0.0000003038 0.000028 0.000069 0.000140 0.000005 + 5 -648.49582394 0.0000000303 0.000038 0.000040 0.000097 0.000003 + 6 -648.49582399 -0.0000000471 0.000005 0.000019 0.000017 0.000001 + 7 -648.49582399 0.0000000013 0.000007 0.000014 0.000009 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97534 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97534 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.53 (56.21%) +Average number of basis functions per batch ... 80.94 (60.86%) +Average number of large shells per batch ... 31.94 (70.16%) +Average number of large basis fcns per batch ... 58.10 (71.78%) +Maximum spatial batch extension ... 17.79, 18.87, 21.33 au +Average spatial batch extension ... 2.27, 2.37, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000284643 +Integrated number of electrons ... 94.000011310 +Previous integrated no of electrons ... 94.004210728 +Total Energy : -648.49553934 Eh -17646.46075 eV + Last Energy change ... -1.6677e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.4519e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 51 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495539344354 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000227041 -0.000159831 0.000016461 + 2 C : -0.000454757 -0.000126866 0.000128660 + 3 C : -0.000020750 0.000192476 -0.000043538 + 4 C : 0.000217927 -0.000085888 0.000052723 + 5 C : 0.000039457 0.000015524 -0.000059113 + 6 C : -0.000181912 -0.000243853 -0.000140640 + 7 C : 0.000616283 0.000624456 -0.000044553 + 8 O : -0.000050213 0.000046716 -0.000131133 + 9 O : 0.000014541 0.000451650 0.000215482 + 10 O : 0.000100642 -0.000006914 0.000073308 + 11 C : -0.000121035 0.000092265 0.000183796 + 12 C : 0.000141168 -0.000735558 -0.000412681 + 13 O : -0.000348134 -0.000527521 0.000209139 + 14 H : -0.000015891 -0.000007116 0.000016208 + 15 H : 0.000124981 0.000050250 -0.000002559 + 16 H : 0.000171117 0.000074003 -0.000001149 + 17 H : 0.000006526 -0.000043464 -0.000000715 + 18 H : 0.000001764 -0.000002191 0.000005747 + 19 H : 0.000070653 0.000163582 -0.000058477 + 20 H : 0.000038548 0.000027199 0.000100754 + 21 H : -0.000091182 0.000112377 0.000066890 + +Norm of the cartesian gradient ... 0.001717887 +RMS gradient ... 0.000216433 +MAX gradient ... 0.000735558 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.263 sec + +One electron gradient .... 0.304 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.053 sec ( 75.8%) +XC gradient .... 10.329 sec ( 22.3%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495539344 Eh +Current gradient norm .... 0.001717887 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997928043 +Lowest eigenvalues of augmented Hessian: + -0.000040573 0.007664326 0.013555563 0.017033687 0.019085372 +Length of the computed step .... 0.064473467 +The final length of the internal step .... 0.064473467 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0066855871 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0127514971 RMS(Int)= 0.6503190381 + Iter 1: RMS(Cart)= 0.0001685873 RMS(Int)= 0.0000509556 + Iter 2: RMS(Cart)= 0.0000028935 RMS(Int)= 0.0000013236 + Iter 3: RMS(Cart)= 0.0000000651 RMS(Int)= 0.0000000224 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00003312 0.00000500 NO + RMS gradient 0.00012362 0.00010000 NO + MAX gradient 0.00059625 0.00030000 NO + RMS step 0.00668559 0.00200000 NO + MAX step 0.02752432 0.00400000 NO + .................................................... + Max(Bonds) 0.0012 Max(Angles) 0.19 + Max(Dihed) 1.58 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3927 0.000116 -0.0004 1.3922 + 2. B(C 3,C 2) 1.4006 -0.000105 0.0002 1.4008 + 3. B(C 3,C 1) 1.3965 0.000137 -0.0003 1.3962 + 4. B(C 5,C 0) 1.4097 -0.000047 0.0004 1.4100 + 5. B(C 6,C 5) 1.4095 -0.000086 0.0005 1.4099 + 6. B(C 6,C 1) 1.3953 -0.000139 0.0003 1.3956 + 7. B(C 10,C 5) 1.4787 -0.000066 -0.0003 1.4785 + 8. B(C 10,O 9) 1.3796 -0.000098 0.0002 1.3798 + 9. B(C 10,O 7) 1.2397 -0.000109 0.0001 1.2399 + 10. B(C 11,O 8) 1.2253 0.000257 -0.0003 1.2249 + 11. B(C 11,C 4) 1.4968 -0.000066 -0.0004 1.4964 + 12. B(O 12,C 11) 1.4053 -0.000300 0.0008 1.4061 + 13. B(O 12,C 6) 1.4099 0.000142 -0.0012 1.4087 + 14. B(H 13,O 9) 0.9819 0.000010 -0.0003 0.9816 + 15. B(H 14,C 0) 1.0835 0.000005 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000016 0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 0.000003 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000005 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0939 -0.000115 0.0003 1.0942 + 20. B(H 19,C 4) 1.0900 0.000043 -0.0002 1.0898 + 21. B(H 20,C 4) 1.0948 0.000058 -0.0001 1.0947 + 22. A(C 5,C 0,H 14) 117.58 0.000161 -0.18 117.40 + 23. A(C 2,C 0,C 5) 121.44 -0.000035 0.04 121.48 + 24. A(C 2,C 0,H 14) 120.98 -0.000125 0.14 121.12 + 25. A(C 3,C 1,C 6) 120.14 -0.000130 0.05 120.19 + 26. A(C 6,C 1,H 15) 118.54 0.000253 -0.16 118.38 + 27. A(C 3,C 1,H 15) 121.31 -0.000123 0.11 121.43 + 28. A(C 3,C 2,H 16) 120.39 0.000003 0.00 120.40 + 29. A(C 0,C 2,H 16) 119.93 -0.000054 0.02 119.95 + 30. A(C 0,C 2,C 3) 119.67 0.000051 -0.02 119.65 + 31. A(C 1,C 3,H 17) 119.70 -0.000001 -0.01 119.69 + 32. A(C 1,C 3,C 2) 119.92 -0.000012 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.38 0.000013 0.01 120.39 + 34. A(H 18,C 4,H 20) 107.57 -0.000015 -0.12 107.45 + 35. A(C 11,C 4,H 20) 110.37 0.000065 0.01 110.38 + 36. A(H 18,C 4,H 19) 110.19 0.000104 0.02 110.22 + 37. A(C 11,C 4,H 19) 109.56 -0.000134 0.08 109.64 + 38. A(H 19,C 4,H 20) 109.87 -0.000028 0.08 109.95 + 39. A(C 11,C 4,H 18) 109.26 0.000013 -0.08 109.18 + 40. A(C 0,C 5,C 10) 115.78 0.000151 -0.08 115.70 + 41. A(C 0,C 5,C 6) 117.88 -0.000085 -0.01 117.87 + 42. A(C 6,C 5,C 10) 126.34 -0.000065 0.08 126.42 + 43. A(C 5,C 6,O 12) 122.53 -0.000596 0.19 122.72 + 44. A(C 1,C 6,O 12) 116.42 0.000383 -0.13 116.29 + 45. A(C 1,C 6,C 5) 120.94 0.000212 -0.06 120.88 + 46. A(C 10,O 9,H 13) 108.59 0.000016 0.10 108.69 + 47. A(O 7,C 10,O 9) 120.26 -0.000025 -0.01 120.25 + 48. A(C 5,C 10,O 9) 115.72 0.000038 -0.00 115.71 + 49. A(C 5,C 10,O 7) 124.02 -0.000014 0.02 124.04 + 50. A(C 4,C 11,O 12) 109.69 0.000094 -0.06 109.64 + 51. A(C 4,C 11,O 8) 127.52 -0.000107 0.14 127.66 + 52. A(O 8,C 11,O 12) 122.77 0.000006 -0.08 122.69 + 53. A(C 6,O 12,C 11) 120.58 -0.000041 0.18 120.75 + 54. D(C 3,C 2,C 0,H 14) 179.78 0.000023 -0.16 179.62 + 55. D(H 16,C 2,C 0,C 5) 179.88 -0.000011 0.05 179.93 + 56. D(H 16,C 2,C 0,H 14) -0.20 0.000018 -0.11 -0.30 + 57. D(C 3,C 2,C 0,C 5) -0.15 -0.000005 0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.93 -0.000003 0.02 -179.92 + 59. D(C 1,C 3,C 2,H 16) -179.76 -0.000012 0.05 -179.72 + 60. D(C 2,C 3,C 1,C 6) -0.09 0.000010 -0.04 -0.14 + 61. D(H 17,C 3,C 2,H 16) 0.07 0.000001 -0.01 0.06 + 62. D(H 17,C 3,C 2,C 0) -179.90 -0.000004 0.04 -179.86 + 63. D(C 2,C 3,C 1,H 15) -179.84 0.000028 -0.13 -179.96 + 64. D(H 17,C 3,C 1,H 15) 0.32 0.000015 -0.07 0.26 + 65. D(C 1,C 3,C 2,C 0) 0.26 -0.000018 0.10 0.36 + 66. D(C 6,C 5,C 0,H 14) 179.94 0.000008 0.01 179.95 + 67. D(C 10,C 5,C 0,C 2) 179.46 0.000066 -0.42 179.04 + 68. D(C 6,C 5,C 0,C 2) -0.13 0.000035 -0.15 -0.28 + 69. D(C 10,C 5,C 0,H 14) -0.47 0.000038 -0.26 -0.73 + 70. D(O 12,C 6,C 5,C 10) -3.15 -0.000081 0.57 -2.58 + 71. D(C 1,C 6,C 5,C 10) -179.24 -0.000077 0.50 -178.74 + 72. D(C 1,C 6,C 5,C 0) 0.30 -0.000042 0.20 0.50 + 73. D(O 12,C 6,C 1,H 15) 3.24 0.000042 -0.10 3.14 + 74. D(O 12,C 6,C 1,C 3) -176.51 0.000060 -0.18 -176.69 + 75. D(O 12,C 6,C 5,C 0) 176.39 -0.000046 0.27 176.66 + 76. D(C 5,C 6,C 1,H 15) 179.56 0.000002 -0.03 179.53 + 77. D(C 5,C 6,C 1,C 3) -0.19 0.000020 -0.11 -0.30 + 78. D(O 7,C 10,O 9,H 13) 1.45 0.000019 -0.02 1.43 + 79. D(C 5,C 10,O 9,H 13) -178.93 -0.000015 0.14 -178.79 + 80. D(O 9,C 10,C 5,C 6) -0.57 -0.000047 0.40 -0.17 + 81. D(O 9,C 10,C 5,C 0) 179.88 -0.000081 0.69 180.57 + 82. D(O 7,C 10,C 5,C 6) 179.03 -0.000083 0.56 179.59 + 83. D(O 7,C 10,C 5,C 0) -0.52 -0.000117 0.85 0.33 + 84. D(O 8,C 11,C 4,H 18) -120.55 -0.000248 1.39 -119.16 + 85. D(O 12,C 11,C 4,H 20) -57.27 0.000023 0.58 -56.69 + 86. D(O 12,C 11,C 4,H 19) -178.38 0.000104 0.42 -177.96 + 87. D(O 12,C 11,C 4,H 18) 60.81 0.000051 0.39 61.20 + 88. D(O 8,C 11,C 4,H 20) 121.37 -0.000275 1.58 122.94 + 89. D(O 8,C 11,C 4,H 19) 0.25 -0.000195 1.42 1.67 + 90. D(C 6,O 12,C 11,O 8) 7.48 0.000057 0.13 7.61 + 91. D(C 6,O 12,C 11,C 4) -173.81 -0.000227 1.21 -172.60 + 92. D(C 11,O 12,C 6,C 5) 76.37 0.000133 -1.02 75.34 + 93. D(C 11,O 12,C 6,C 1) -107.37 0.000125 -0.96 -108.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.093461 -0.170402 0.325940 + C 0.773238 2.107061 -0.586242 + C 2.823804 0.978156 0.033118 + C 2.160519 2.122103 -0.429093 + C -3.653364 0.932436 -0.025679 + C 0.692552 -0.211521 0.171028 + C 0.045458 0.954479 -0.286848 + O 0.663697 -2.504078 0.891203 + O -1.925705 1.214966 1.681650 + O -1.320468 -1.546020 0.334433 + C 0.048920 -1.501851 0.497654 + C -2.264056 1.066816 0.513757 + O -1.338754 1.006333 -0.543263 + H -1.639930 -2.436328 0.596694 + H 2.582712 -1.070320 0.679073 + H 0.235720 2.977466 -0.942404 + H 3.900442 0.982804 0.162366 + H 2.718049 3.022898 -0.662956 + H -3.754149 -0.037673 -0.521763 + H -4.372271 1.015205 0.789179 + H -3.847693 1.706148 -0.775327 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.956067 -0.322014 0.615937 + 1 C 6.0000 0 12.011 1.461207 3.981768 -1.107838 + 2 C 6.0000 0 12.011 5.336216 1.848448 0.062585 + 3 C 6.0000 0 12.011 4.082789 4.010193 -0.810868 + 4 C 6.0000 0 12.011 -6.903857 1.762049 -0.048526 + 5 C 6.0000 0 12.011 1.308734 -0.399716 0.323196 + 6 C 6.0000 0 12.011 0.085903 1.803705 -0.542064 + 7 O 8.0000 0 15.999 1.254205 -4.732021 1.684129 + 8 O 8.0000 0 15.999 -3.639056 2.295952 3.177858 + 9 O 8.0000 0 15.999 -2.495323 -2.921554 0.631987 + 10 C 6.0000 0 12.011 0.092445 -2.838086 0.940430 + 11 C 6.0000 0 12.011 -4.278446 2.015990 0.970860 + 12 O 8.0000 0 15.999 -2.529878 1.901694 -1.026618 + 13 H 1.0000 0 1.008 -3.099018 -4.603993 1.127589 + 14 H 1.0000 0 1.008 4.880617 -2.022612 1.283261 + 15 H 1.0000 0 1.008 0.445445 5.626596 -1.780885 + 16 H 1.0000 0 1.008 7.370767 1.857231 0.306828 + 17 H 1.0000 0 1.008 5.136369 5.712448 -1.252806 + 18 H 1.0000 0 1.008 -7.094313 -0.071191 -0.985990 + 19 H 1.0000 0 1.008 -8.262394 1.918460 1.491332 + 20 H 1.0000 0 1.008 -7.271086 3.224153 -1.465155 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786019 0.000 0.000 + C 1 2 0 1.392240 60.353 0.000 + C 2 1 3 1.396235 60.074 0.179 + C 2 1 3 4.613976 101.932 188.432 + C 1 2 3 1.410047 61.123 180.033 + C 2 1 3 1.395616 60.117 180.220 + O 6 1 2 2.403186 90.391 179.219 + O 5 2 1 2.445321 51.508 63.618 + O 8 6 1 2.272614 62.284 180.447 + C 8 6 1 1.239875 30.651 180.303 + C 9 5 2 1.224910 28.975 344.044 + O 12 9 5 1.406106 122.695 179.628 + H 10 8 6 0.981573 80.580 181.237 + H 1 2 3 1.083477 178.514 186.602 + H 2 1 3 1.083228 178.489 173.180 + H 3 1 2 1.084378 119.954 179.894 + H 4 2 1 1.084880 119.689 180.041 + H 5 2 1 1.094243 105.010 308.338 + H 5 2 1 1.089803 134.780 88.700 + H 5 2 1 1.094699 84.674 201.675 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.264814 0.000 0.000 + C 1 2 0 2.630953 60.353 0.000 + C 2 1 3 2.638502 60.074 0.179 + C 2 1 3 8.719151 101.932 188.432 + C 1 2 3 2.664603 61.123 180.033 + C 2 1 3 2.637333 60.117 180.220 + O 6 1 2 4.541363 90.391 179.219 + O 5 2 1 4.620988 51.508 63.618 + O 8 6 1 4.294619 62.284 180.447 + C 8 6 1 2.343025 30.651 180.303 + C 9 5 2 2.314744 28.975 344.044 + O 12 9 5 2.657155 122.695 179.628 + H 10 8 6 1.854904 80.580 181.237 + H 1 2 3 2.047474 178.514 186.602 + H 2 1 3 2.047004 178.489 173.180 + H 3 1 2 2.049177 119.954 179.894 + H 4 2 1 2.050125 119.689 180.041 + H 5 2 1 2.067820 105.010 308.338 + H 5 2 1 2.059429 134.780 88.700 + H 5 2 1 2.068682 84.674 201.675 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.517e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25861 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25861 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.49 (62.33%) +Average number of basis functions per batch ... 89.36 (67.18%) +Average number of large shells per batch ... 36.07 (71.43%) +Average number of large basis fcns per batch ... 65.40 (73.19%) +Maximum spatial batch extension ... 18.30, 20.22, 31.04 au +Average spatial batch extension ... 3.33, 3.56, 4.00 au + +Time for grid setup = 0.857 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49546115 -648.4954611538 0.002220 0.002220 0.005986 0.000222 + *** Restarting incremental Fock matrix formation *** + 1 -648.49579278 -0.0003316268 0.000768 0.001432 0.002794 0.000108 + 2 -648.49583254 -0.0000397574 0.000181 0.000491 0.000838 0.000031 + 3 -648.49583141 0.0000011291 0.000354 0.000357 0.000662 0.000018 + 4 -648.49583347 -0.0000020595 0.000038 0.000067 0.000131 0.000007 + 5 -648.49583345 0.0000000211 0.000035 0.000057 0.000091 0.000003 + 6 -648.49583351 -0.0000000651 0.000008 0.000026 0.000039 0.000002 + 7 -648.49583351 0.0000000027 0.000013 0.000018 0.000032 0.000001 + 8 -648.49583352 -0.0000000054 0.000004 0.000011 0.000011 0.000001 + 9 -648.49583351 0.0000000003 0.000004 0.000007 0.000008 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97530 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97530 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.59 (56.28%) +Average number of basis functions per batch ... 81.05 (60.94%) +Average number of large shells per batch ... 32.00 (70.18%) +Average number of large basis fcns per batch ... 58.20 (71.81%) +Maximum spatial batch extension ... 16.61, 19.00, 19.73 au +Average spatial batch extension ... 2.28, 2.38, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000277375 +Integrated number of electrons ... 94.000020928 +Previous integrated no of electrons ... 94.004224234 +Total Energy : -648.49555614 Eh -17646.46121 eV + Last Energy change ... -9.0824e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7485e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495556140987 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000290500 0.000233174 0.000109681 + 2 C : -0.000123711 -0.000015231 -0.000031204 + 3 C : -0.000080044 -0.000035681 -0.000011829 + 4 C : 0.000097195 -0.000132181 0.000004226 + 5 C : 0.000090761 -0.000658833 0.000409505 + 6 C : -0.000234145 -0.000430862 0.000379229 + 7 C : -0.000104257 0.000471984 -0.000314582 + 8 O : 0.000027659 -0.000028263 0.000175439 + 9 O : 0.000239546 -0.000271562 -0.000087560 + 10 O : 0.000028321 -0.000442336 0.000322125 + 11 C : 0.000218809 0.000171377 -0.000712101 + 12 C : -0.000569837 0.001447205 -0.000198890 + 13 O : 0.000433159 -0.000481350 0.000494456 + 14 H : -0.000135227 0.000206979 -0.000029797 + 15 H : -0.000152989 -0.000108974 -0.000026017 + 16 H : -0.000046237 -0.000039009 0.000015835 + 17 H : -0.000000343 -0.000046482 -0.000007288 + 18 H : -0.000047693 0.000010455 0.000019344 + 19 H : -0.000076650 0.000092780 -0.000337018 + 20 H : 0.000118218 -0.000014738 0.000000366 + 21 H : 0.000059707 0.000009565 -0.000005424 + +Norm of the cartesian gradient ... 0.002441293 +RMS gradient ... 0.000307574 +MAX gradient ... 0.001447205 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.767 sec + +One electron gradient .... 0.303 sec ( 0.6%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.426 sec ( 75.7%) +XC gradient .... 10.460 sec ( 22.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495556141 Eh +Current gradient norm .... 0.002441293 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998323124 +Lowest eigenvalues of augmented Hessian: + -0.000032137 0.004009032 0.013456580 0.017734808 0.021103164 +Length of the computed step .... 0.057984533 +The final length of the internal step .... 0.057984533 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0060127160 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0112513143 RMS(Int)= 0.9206709617 + Iter 1: RMS(Cart)= 0.0001067486 RMS(Int)= 0.0000527311 + Iter 2: RMS(Cart)= 0.0000019740 RMS(Int)= 0.0000010217 + Iter 3: RMS(Cart)= 0.0000000414 RMS(Int)= 0.0000000186 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00001680 0.00000500 NO + RMS gradient 0.00016215 0.00010000 NO + MAX gradient 0.00047006 0.00030000 NO + RMS step 0.00601272 0.00200000 NO + MAX step 0.02312212 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.14 + Max(Dihed) 1.32 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3922 -0.000102 -0.0002 1.3921 + 2. B(C 3,C 2) 1.4008 -0.000004 0.0001 1.4009 + 3. B(C 3,C 1) 1.3962 0.000049 -0.0003 1.3959 + 4. B(C 5,C 0) 1.4100 0.000052 0.0002 1.4102 + 5. B(C 6,C 5) 1.4099 0.000391 -0.0000 1.4099 + 6. B(C 6,C 1) 1.3956 -0.000180 0.0005 1.3961 + 7. B(C 10,C 5) 1.4785 -0.000056 0.0000 1.4785 + 8. B(C 10,O 9) 1.3798 0.000075 -0.0002 1.3796 + 9. B(C 10,O 7) 1.2399 0.000088 -0.0001 1.2398 + 10. B(C 11,O 8) 1.2249 -0.000062 -0.0002 1.2247 + 11. B(C 11,C 4) 1.4964 -0.000121 0.0000 1.4964 + 12. B(O 12,C 11) 1.4061 -0.000096 0.0006 1.4067 + 13. B(O 12,C 6) 1.4087 -0.000301 -0.0006 1.4081 + 14. B(H 13,O 9) 0.9816 -0.000156 0.0001 0.9817 + 15. B(H 14,C 0) 1.0835 0.000005 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000005 0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 -0.000004 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000014 0.0000 1.0849 + 19. B(H 18,C 4) 1.0942 0.000088 0.0001 1.0943 + 20. B(H 19,C 4) 1.0898 -0.000088 0.0000 1.0898 + 21. B(H 20,C 4) 1.0947 0.000006 -0.0001 1.0946 + 22. A(C 5,C 0,H 14) 117.40 -0.000216 -0.06 117.34 + 23. A(C 2,C 0,C 5) 121.48 0.000065 0.01 121.49 + 24. A(C 2,C 0,H 14) 121.12 0.000151 0.05 121.17 + 25. A(C 3,C 1,C 6) 120.19 -0.000037 0.04 120.23 + 26. A(C 6,C 1,H 15) 118.38 -0.000045 -0.09 118.30 + 27. A(C 3,C 1,H 15) 121.43 0.000082 0.05 121.47 + 28. A(C 3,C 2,H 16) 120.39 0.000024 -0.01 120.39 + 29. A(C 0,C 2,H 16) 119.95 -0.000038 0.02 119.97 + 30. A(C 0,C 2,C 3) 119.65 0.000014 -0.01 119.64 + 31. A(C 1,C 3,H 17) 119.69 -0.000076 0.00 119.69 + 32. A(C 1,C 3,C 2) 119.92 0.000049 -0.00 119.92 + 33. A(C 2,C 3,H 17) 120.39 0.000027 -0.00 120.39 + 34. A(H 18,C 4,H 20) 107.45 -0.000181 0.01 107.45 + 35. A(C 11,C 4,H 20) 110.38 -0.000156 0.03 110.41 + 36. A(H 18,C 4,H 19) 110.22 0.000056 -0.04 110.17 + 37. A(C 11,C 4,H 19) 109.64 -0.000083 0.07 109.70 + 38. A(H 19,C 4,H 20) 109.95 0.000076 0.03 109.98 + 39. A(C 11,C 4,H 18) 109.18 0.000290 -0.09 109.09 + 40. A(C 0,C 5,C 10) 115.70 -0.000297 -0.01 115.69 + 41. A(C 0,C 5,C 6) 117.87 -0.000152 0.02 117.90 + 42. A(C 6,C 5,C 10) 126.42 0.000448 -0.01 126.41 + 43. A(C 5,C 6,O 12) 122.72 -0.000001 0.14 122.86 + 44. A(C 1,C 6,O 12) 116.29 -0.000062 -0.08 116.22 + 45. A(C 1,C 6,C 5) 120.88 0.000062 -0.06 120.83 + 46. A(C 10,O 9,H 13) 108.69 0.000349 -0.04 108.65 + 47. A(O 7,C 10,O 9) 120.25 -0.000144 0.01 120.26 + 48. A(C 5,C 10,O 9) 115.71 0.000304 -0.05 115.67 + 49. A(C 5,C 10,O 7) 124.04 -0.000159 0.04 124.08 + 50. A(C 4,C 11,O 12) 109.64 0.000029 -0.05 109.59 + 51. A(C 4,C 11,O 8) 127.66 0.000271 0.02 127.68 + 52. A(O 8,C 11,O 12) 122.70 -0.000298 0.03 122.73 + 53. A(C 6,O 12,C 11) 120.75 0.000366 0.00 120.76 + 54. D(C 3,C 2,C 0,H 14) 179.62 -0.000046 -0.02 179.61 + 55. D(H 16,C 2,C 0,C 5) 179.93 0.000022 -0.00 179.92 + 56. D(H 16,C 2,C 0,H 14) -0.31 -0.000029 -0.02 -0.32 + 57. D(C 3,C 2,C 0,C 5) -0.14 0.000005 -0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.92 0.000018 -0.02 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.72 -0.000012 0.06 -179.65 + 60. D(C 2,C 3,C 1,C 6) -0.14 0.000006 -0.04 -0.18 + 61. D(H 17,C 3,C 2,H 16) 0.06 -0.000025 0.05 0.11 + 62. D(H 17,C 3,C 2,C 0) -179.87 -0.000008 0.04 -179.82 + 63. D(C 2,C 3,C 1,H 15) -179.96 -0.000009 -0.07 -180.03 + 64. D(H 17,C 3,C 1,H 15) 0.26 0.000003 -0.05 0.21 + 65. D(C 1,C 3,C 2,C 0) 0.36 0.000005 0.06 0.42 + 66. D(C 6,C 5,C 0,H 14) 179.95 0.000025 -0.07 179.88 + 67. D(C 10,C 5,C 0,C 2) 179.04 -0.000073 -0.13 178.91 + 68. D(C 6,C 5,C 0,C 2) -0.28 -0.000024 -0.08 -0.36 + 69. D(C 10,C 5,C 0,H 14) -0.73 -0.000025 -0.11 -0.85 + 70. D(O 12,C 6,C 5,C 10) -2.58 0.000066 0.28 -2.31 + 71. D(C 1,C 6,C 5,C 10) -178.74 0.000096 0.16 -178.58 + 72. D(C 1,C 6,C 5,C 0) 0.50 0.000034 0.11 0.61 + 73. D(O 12,C 6,C 1,H 15) 3.14 0.000015 -0.13 3.01 + 74. D(O 12,C 6,C 1,C 3) -176.69 0.000000 -0.17 -176.86 + 75. D(O 12,C 6,C 5,C 0) 176.66 0.000004 0.23 176.88 + 76. D(C 5,C 6,C 1,H 15) 179.53 -0.000011 -0.02 179.51 + 77. D(C 5,C 6,C 1,C 3) -0.30 -0.000026 -0.05 -0.35 + 78. D(O 7,C 10,O 9,H 13) 1.43 -0.000094 0.01 1.44 + 79. D(C 5,C 10,O 9,H 13) -178.79 0.000167 -0.09 -178.88 + 80. D(O 9,C 10,C 5,C 6) -0.18 -0.000204 0.62 0.45 + 81. D(O 9,C 10,C 5,C 0) -179.43 -0.000145 0.67 -178.76 + 82. D(O 7,C 10,C 5,C 6) 179.59 0.000067 0.52 180.11 + 83. D(O 7,C 10,C 5,C 0) 0.34 0.000127 0.57 0.91 + 84. D(O 8,C 11,C 4,H 18) -119.15 0.000044 0.75 -118.40 + 85. D(O 12,C 11,C 4,H 20) -56.71 -0.000333 1.32 -55.38 + 86. D(O 12,C 11,C 4,H 19) -177.98 -0.000273 1.23 -176.75 + 87. D(O 12,C 11,C 4,H 18) 61.18 -0.000470 1.30 62.48 + 88. D(O 8,C 11,C 4,H 20) 122.96 0.000181 0.78 123.74 + 89. D(O 8,C 11,C 4,H 19) 1.69 0.000241 0.68 2.37 + 90. D(C 6,O 12,C 11,O 8) 7.66 -0.000040 0.24 7.90 + 91. D(C 6,O 12,C 11,C 4) -172.65 0.000445 -0.37 -173.02 + 92. D(C 11,O 12,C 6,C 5) 75.34 0.000229 -1.16 74.18 + 93. D(C 11,O 12,C 6,C 1) -108.34 0.000204 -1.05 -109.39 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.093061 -0.167679 0.328985 + C 0.773969 2.106996 -0.590388 + C 2.823861 0.979573 0.033077 + C 2.160986 2.122083 -0.433467 + C -3.653529 0.935504 -0.023839 + C 0.692096 -0.209188 0.173070 + C 0.044813 0.955645 -0.287404 + O 0.661423 -2.498266 0.905370 + O -1.924984 1.185938 1.687598 + O -1.318483 -1.547505 0.322402 + C 0.048663 -1.499404 0.500629 + C -2.263690 1.053496 0.518144 + O -1.339135 1.011045 -0.541251 + H -1.638202 -2.437636 0.585282 + H 2.580964 -1.067111 0.685285 + H 0.235822 2.976184 -0.948699 + H 3.900403 0.984703 0.163172 + H 2.718895 3.021830 -0.670521 + H -3.763511 -0.034123 -0.519134 + H -4.373818 1.026177 0.788954 + H -3.837424 1.710419 -0.774744 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.955311 -0.316867 0.621692 + 1 C 6.0000 0 12.011 1.462590 3.981646 -1.115672 + 2 C 6.0000 0 12.011 5.336323 1.851125 0.062507 + 3 C 6.0000 0 12.011 4.083672 4.010156 -0.819134 + 4 C 6.0000 0 12.011 -6.904169 1.767846 -0.045049 + 5 C 6.0000 0 12.011 1.307871 -0.395309 0.327055 + 6 C 6.0000 0 12.011 0.084684 1.805907 -0.543115 + 7 O 8.0000 0 15.999 1.249908 -4.721039 1.710902 + 8 O 8.0000 0 15.999 -3.637692 2.241097 3.189097 + 9 O 8.0000 0 15.999 -2.491571 -2.924360 0.609252 + 10 C 6.0000 0 12.011 0.091960 -2.833464 0.946051 + 11 C 6.0000 0 12.011 -4.277754 1.990819 0.979150 + 12 O 8.0000 0 15.999 -2.530598 1.910599 -1.022815 + 13 H 1.0000 0 1.008 -3.095752 -4.606465 1.106022 + 14 H 1.0000 0 1.008 4.877314 -2.016547 1.295000 + 15 H 1.0000 0 1.008 0.445639 5.624172 -1.792781 + 16 H 1.0000 0 1.008 7.370693 1.860820 0.308350 + 17 H 1.0000 0 1.008 5.137967 5.710431 -1.267102 + 18 H 1.0000 0 1.008 -7.112005 -0.064483 -0.981021 + 19 H 1.0000 0 1.008 -8.265319 1.939193 1.490907 + 20 H 1.0000 0 1.008 -7.251681 3.232224 -1.464054 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785569 0.000 0.000 + C 1 2 0 1.392055 60.360 0.000 + C 2 1 3 1.395947 60.080 0.211 + C 2 1 3 4.614771 101.918 188.482 + C 1 2 3 1.410225 61.126 180.062 + C 2 1 3 1.396094 60.149 180.246 + O 6 1 2 2.403556 90.403 179.364 + O 5 2 1 2.445322 51.810 62.556 + O 8 6 1 2.272405 62.257 181.026 + C 8 6 1 1.239764 30.630 180.819 + C 9 5 2 1.224698 28.969 343.689 + O 12 9 5 1.406741 122.725 178.990 + H 10 8 6 0.981662 80.543 181.183 + H 1 2 3 1.083502 178.458 185.903 + H 2 1 3 1.083271 178.439 174.678 + H 3 1 2 1.084386 119.972 179.860 + H 4 2 1 1.084897 119.694 180.029 + H 5 2 1 1.094344 105.414 308.056 + H 5 2 1 1.089803 134.794 89.115 + H 5 2 1 1.094609 84.102 201.541 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263963 0.000 0.000 + C 1 2 0 2.630603 60.360 0.000 + C 2 1 3 2.637958 60.080 0.211 + C 2 1 3 8.720653 101.918 188.482 + C 1 2 3 2.664940 61.126 180.062 + C 2 1 3 2.638235 60.149 180.246 + O 6 1 2 4.542063 90.403 179.364 + O 5 2 1 4.620989 51.810 62.556 + O 8 6 1 4.294223 62.257 181.026 + C 8 6 1 2.342815 30.630 180.819 + C 9 5 2 2.314344 28.969 343.689 + O 12 9 5 2.658355 122.725 178.990 + H 10 8 6 1.855072 80.543 181.183 + H 1 2 3 2.047522 178.458 185.903 + H 2 1 3 2.047086 178.439 174.678 + H 3 1 2 2.049193 119.972 179.860 + H 4 2 1 2.050158 119.694 180.029 + H 5 2 1 2.068010 105.414 308.056 + H 5 2 1 2.059430 134.794 89.115 + H 5 2 1 2.068512 84.102 201.541 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.521e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25865 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25865 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.49 (62.33%) +Average number of basis functions per batch ... 89.39 (67.21%) +Average number of large shells per batch ... 36.11 (71.52%) +Average number of large basis fcns per batch ... 65.48 (73.25%) +Maximum spatial batch extension ... 18.30, 21.13, 25.60 au +Average spatial batch extension ... 3.33, 3.56, 3.98 au + +Time for grid setup = 0.859 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49547386 -648.4954738557 0.002180 0.002180 0.006687 0.000207 + *** Restarting incremental Fock matrix formation *** + 1 -648.49582172 -0.0003478605 0.000789 0.001631 0.003111 0.000105 + 2 -648.49586476 -0.0000430473 0.000198 0.000453 0.000695 0.000030 + 3 -648.49586386 0.0000009085 0.000323 0.000385 0.000545 0.000018 + 4 -648.49586567 -0.0000018194 0.000051 0.000090 0.000177 0.000008 + 5 -648.49586565 0.0000000253 0.000036 0.000071 0.000126 0.000004 + 6 -648.49586574 -0.0000000904 0.000013 0.000023 0.000051 0.000002 + 7 -648.49586574 -0.0000000016 0.000007 0.000012 0.000021 0.000001 + 8 -648.49586574 -0.0000000017 0.000003 0.000006 0.000012 0.000001 + 9 -648.49586574 0.0000000001 0.000003 0.000003 0.000007 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97523 ( 1.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97523 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.55 (56.23%) +Average number of basis functions per batch ... 80.97 (60.88%) +Average number of large shells per batch ... 31.97 (70.19%) +Average number of large basis fcns per batch ... 58.16 (71.83%) +Maximum spatial batch extension ... 16.24, 18.89, 19.73 au +Average spatial batch extension ... 2.27, 2.38, 2.53 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000284801 +Integrated number of electrons ... 94.000010847 +Previous integrated no of electrons ... 94.004197866 +Total Energy : -648.49558094 Eh -17646.46189 eV + Last Energy change ... 1.5314e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3307e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495580941049 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000509078 0.000363484 0.000086088 + 2 C : 0.000350620 0.000123170 -0.000030504 + 3 C : -0.000142914 -0.000079572 -0.000015120 + 4 C : -0.000006419 -0.000137835 0.000015661 + 5 C : 0.000038783 -0.000194632 0.000372265 + 6 C : -0.000268750 -0.000295591 0.000378354 + 7 C : -0.000727893 0.000286044 -0.000341145 + 8 O : -0.000062186 0.000060382 0.000157443 + 9 O : 0.000120397 0.000147963 -0.000234641 + 10 O : 0.000235317 -0.000158461 0.000329234 + 11 C : 0.000087870 -0.000112003 -0.000706221 + 12 C : -0.000372767 0.000034549 0.000253710 + 13 O : 0.000685019 -0.000132875 0.000240451 + 14 H : -0.000065163 0.000121632 -0.000010735 + 15 H : -0.000243644 -0.000159899 -0.000012808 + 16 H : -0.000142123 -0.000087727 0.000008897 + 17 H : 0.000005773 -0.000022473 0.000004073 + 18 H : -0.000036864 0.000013042 0.000005181 + 19 H : 0.000070228 0.000109540 -0.000246543 + 20 H : 0.000041954 0.000047464 -0.000050696 + 21 H : -0.000032689 0.000031232 -0.000036861 + +Norm of the cartesian gradient ... 0.001896223 +RMS gradient ... 0.000238902 +MAX gradient ... 0.000727893 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.615 sec + +One electron gradient .... 0.311 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.353 sec ( 75.8%) +XC gradient .... 10.355 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495580941 Eh +Current gradient norm .... 0.001896223 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996197506 +Lowest eigenvalues of augmented Hessian: + -0.000026972 0.002358808 0.013373128 0.017782558 0.021101567 +Length of the computed step .... 0.087456191 +The final length of the internal step .... 0.087456191 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0090687845 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0166132231 RMS(Int)= 0.0090655920 + Iter 1: RMS(Cart)= 0.0002187602 RMS(Int)= 0.0001152957 + Iter 2: RMS(Cart)= 0.0000046183 RMS(Int)= 0.0000023613 + Iter 3: RMS(Cart)= 0.0000001258 RMS(Int)= 0.0000000622 + Iter 4: RMS(Cart)= 0.0000000028 RMS(Int)= 0.0000000013 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00002480 0.00000500 NO + RMS gradient 0.00012565 0.00010000 NO + MAX gradient 0.00055626 0.00030000 NO + RMS step 0.00906878 0.00200000 NO + MAX step 0.03004641 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.18 + Max(Dihed) 1.72 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3921 -0.000161 -0.0000 1.3920 + 2. B(C 3,C 2) 1.4009 -0.000018 0.0001 1.4010 + 3. B(C 3,C 1) 1.3959 -0.000050 -0.0003 1.3957 + 4. B(C 5,C 0) 1.4102 0.000127 0.0000 1.4102 + 5. B(C 6,C 5) 1.4099 0.000291 -0.0002 1.4097 + 6. B(C 6,C 1) 1.3961 0.000047 0.0004 1.3965 + 7. B(C 10,C 5) 1.4785 -0.000077 0.0002 1.4787 + 8. B(C 10,O 9) 1.3796 -0.000211 0.0000 1.3796 + 9. B(C 10,O 7) 1.2398 -0.000032 -0.0001 1.2397 + 10. B(C 11,O 8) 1.2247 -0.000187 -0.0001 1.2246 + 11. B(C 11,C 4) 1.4964 -0.000091 0.0002 1.4966 + 12. B(O 12,C 11) 1.4067 0.000091 0.0006 1.4073 + 13. B(O 12,C 6) 1.4081 -0.000556 0.0001 1.4082 + 14. B(H 13,O 9) 0.9817 -0.000095 0.0002 0.9818 + 15. B(H 14,C 0) 1.0835 0.000011 0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000005 0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 0.000003 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000005 0.0000 1.0849 + 19. B(H 18,C 4) 1.0943 0.000019 0.0002 1.0945 + 20. B(H 19,C 4) 1.0898 -0.000070 0.0001 1.0899 + 21. B(H 20,C 4) 1.0946 0.000059 -0.0002 1.0944 + 22. A(C 5,C 0,H 14) 117.34 -0.000326 -0.00 117.34 + 23. A(C 2,C 0,C 5) 121.49 0.000069 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.17 0.000257 -0.00 121.17 + 25. A(C 3,C 1,C 6) 120.23 0.000044 0.04 120.27 + 26. A(C 6,C 1,H 15) 118.30 -0.000196 -0.06 118.24 + 27. A(C 3,C 1,H 15) 121.47 0.000152 0.02 121.49 + 28. A(C 3,C 2,H 16) 120.39 0.000011 -0.01 120.38 + 29. A(C 0,C 2,H 16) 119.97 -0.000013 0.02 119.99 + 30. A(C 0,C 2,C 3) 119.64 0.000002 -0.01 119.63 + 31. A(C 1,C 3,H 17) 119.69 -0.000072 0.02 119.71 + 32. A(C 1,C 3,C 2) 119.92 0.000050 -0.01 119.91 + 33. A(C 2,C 3,H 17) 120.39 0.000022 -0.01 120.38 + 34. A(H 18,C 4,H 20) 107.45 -0.000130 0.07 107.52 + 35. A(C 11,C 4,H 20) 110.41 -0.000017 0.04 110.45 + 36. A(H 18,C 4,H 19) 110.17 0.000105 -0.11 110.06 + 37. A(C 11,C 4,H 19) 109.70 0.000055 0.04 109.75 + 38. A(H 19,C 4,H 20) 109.98 -0.000036 0.05 110.03 + 39. A(C 11,C 4,H 18) 109.09 0.000021 -0.09 109.00 + 40. A(C 0,C 5,C 10) 115.69 -0.000219 -0.00 115.69 + 41. A(C 0,C 5,C 6) 117.90 -0.000071 0.03 117.93 + 42. A(C 6,C 5,C 10) 126.41 0.000290 -0.03 126.38 + 43. A(C 5,C 6,O 12) 122.86 0.000050 0.18 123.04 + 44. A(C 1,C 6,O 12) 116.22 0.000043 -0.12 116.09 + 45. A(C 1,C 6,C 5) 120.83 -0.000093 -0.05 120.78 + 46. A(C 10,O 9,H 13) 108.65 0.000177 -0.07 108.58 + 47. A(O 7,C 10,O 9) 120.26 -0.000069 0.01 120.27 + 48. A(C 5,C 10,O 9) 115.66 0.000082 -0.04 115.62 + 49. A(C 5,C 10,O 7) 124.08 -0.000011 0.03 124.11 + 50. A(C 4,C 11,O 12) 109.59 -0.000069 -0.04 109.55 + 51. A(C 4,C 11,O 8) 127.68 0.000244 -0.02 127.66 + 52. A(O 8,C 11,O 12) 122.73 -0.000175 0.06 122.78 + 53. A(C 6,O 12,C 11) 120.76 0.000225 -0.04 120.72 + 54. D(C 3,C 2,C 0,H 14) 179.61 -0.000038 0.03 179.63 + 55. D(H 16,C 2,C 0,C 5) 179.92 0.000011 0.01 179.93 + 56. D(H 16,C 2,C 0,H 14) -0.33 -0.000028 0.02 -0.31 + 57. D(C 3,C 2,C 0,C 5) -0.15 0.000001 0.02 -0.13 + 58. D(H 17,C 3,C 1,C 6) -179.94 0.000013 -0.04 -179.98 + 59. D(C 1,C 3,C 2,H 16) -179.65 -0.000004 0.08 -179.57 + 60. D(C 2,C 3,C 1,C 6) -0.18 0.000005 -0.06 -0.24 + 61. D(H 17,C 3,C 2,H 16) 0.11 -0.000012 0.06 0.17 + 62. D(H 17,C 3,C 2,C 0) -179.82 -0.000003 0.05 -179.77 + 63. D(C 2,C 3,C 1,H 15) 179.97 -0.000005 -0.09 179.87 + 64. D(H 17,C 3,C 1,H 15) 0.21 0.000003 -0.07 0.13 + 65. D(C 1,C 3,C 2,C 0) 0.42 0.000006 0.07 0.49 + 66. D(C 6,C 5,C 0,H 14) 179.88 0.000018 -0.13 179.75 + 67. D(C 10,C 5,C 0,C 2) 178.91 -0.000056 -0.10 178.81 + 68. D(C 6,C 5,C 0,C 2) -0.36 -0.000018 -0.11 -0.48 + 69. D(C 10,C 5,C 0,H 14) -0.85 -0.000020 -0.12 -0.96 + 70. D(O 12,C 6,C 5,C 10) -2.31 0.000062 0.26 -2.05 + 71. D(C 1,C 6,C 5,C 10) -178.58 0.000075 0.11 -178.46 + 72. D(C 1,C 6,C 5,C 0) 0.61 0.000027 0.12 0.73 + 73. D(O 12,C 6,C 1,H 15) 3.00 -0.000001 -0.16 2.85 + 74. D(O 12,C 6,C 1,C 3) -176.86 -0.000011 -0.19 -177.05 + 75. D(O 12,C 6,C 5,C 0) 176.88 0.000015 0.27 177.15 + 76. D(C 5,C 6,C 1,H 15) 179.51 -0.000012 -0.01 179.51 + 77. D(C 5,C 6,C 1,C 3) -0.35 -0.000022 -0.04 -0.39 + 78. D(O 7,C 10,O 9,H 13) 1.44 -0.000130 0.12 1.56 + 79. D(C 5,C 10,O 9,H 13) -178.88 0.000172 -0.26 -179.14 + 80. D(O 9,C 10,C 5,C 6) 0.45 -0.000238 1.38 1.82 + 81. D(O 9,C 10,C 5,C 0) -178.76 -0.000193 1.37 -177.39 + 82. D(O 7,C 10,C 5,C 6) -179.89 0.000076 0.98 -178.90 + 83. D(O 7,C 10,C 5,C 0) 0.91 0.000122 0.97 1.88 + 84. D(O 8,C 11,C 4,H 18) -118.41 -0.000185 1.57 -116.84 + 85. D(O 12,C 11,C 4,H 20) -55.37 -0.000033 1.67 -53.70 + 86. D(O 12,C 11,C 4,H 19) -176.74 -0.000013 1.55 -175.19 + 87. D(O 12,C 11,C 4,H 18) 62.49 -0.000189 1.72 64.21 + 88. D(O 8,C 11,C 4,H 20) 123.73 -0.000030 1.52 125.24 + 89. D(O 8,C 11,C 4,H 19) 2.36 -0.000010 1.40 3.76 + 90. D(C 6,O 12,C 11,O 8) 7.86 0.000075 -0.09 7.77 + 91. D(C 6,O 12,C 11,C 4) -172.98 0.000083 -0.21 -173.20 + 92. D(C 11,O 12,C 6,C 5) 74.18 0.000116 -1.47 72.71 + 93. D(C 11,O 12,C 6,C 1) -109.39 0.000099 -1.33 -110.72 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.092008 -0.164247 0.333179 + C 0.775659 2.107538 -0.595908 + C 2.824155 0.980894 0.032687 + C 2.162479 2.121901 -0.439550 + C -3.653696 0.938397 -0.020306 + C 0.691143 -0.205271 0.176041 + C 0.044513 0.958225 -0.288103 + O 0.655258 -2.487269 0.931329 + O -1.923130 1.145936 1.694598 + O -1.316219 -1.550438 0.299174 + C 0.046490 -1.494333 0.506734 + C -2.262817 1.039530 0.522924 + O -1.339770 1.019096 -0.539178 + H -1.636429 -2.440259 0.563125 + H 2.578727 -1.062381 0.694362 + H 0.237830 2.975790 -0.957087 + H 3.900595 0.985971 0.163615 + H 2.721538 3.019781 -0.681003 + H -3.774917 -0.032341 -0.511118 + H -4.374228 1.039585 0.791139 + H -3.827012 1.712576 -0.774136 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.953323 -0.310382 0.629617 + 1 C 6.0000 0 12.011 1.465784 3.982669 -1.126103 + 2 C 6.0000 0 12.011 5.336880 1.853621 0.061770 + 3 C 6.0000 0 12.011 4.086493 4.009812 -0.830629 + 4 C 6.0000 0 12.011 -6.904485 1.773312 -0.038372 + 5 C 6.0000 0 12.011 1.306072 -0.387906 0.332669 + 6 C 6.0000 0 12.011 0.084118 1.810783 -0.544436 + 7 O 8.0000 0 15.999 1.238257 -4.700257 1.759957 + 8 O 8.0000 0 15.999 -3.634188 2.165505 3.202325 + 9 O 8.0000 0 15.999 -2.487293 -2.929903 0.565357 + 10 C 6.0000 0 12.011 0.087854 -2.823880 0.957589 + 11 C 6.0000 0 12.011 -4.276105 1.964428 0.988183 + 12 O 8.0000 0 15.999 -2.531798 1.925812 -1.018899 + 13 H 1.0000 0 1.008 -3.092402 -4.611420 1.064152 + 14 H 1.0000 0 1.008 4.873088 -2.007609 1.312155 + 15 H 1.0000 0 1.008 0.449434 5.623428 -1.808632 + 16 H 1.0000 0 1.008 7.371056 1.863215 0.309188 + 17 H 1.0000 0 1.008 5.142962 5.706559 -1.286909 + 18 H 1.0000 0 1.008 -7.133560 -0.061116 -0.965872 + 19 H 1.0000 0 1.008 -8.266092 1.964531 1.495036 + 20 H 1.0000 0 1.008 -7.232004 3.236299 -1.462906 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785136 0.000 0.000 + C 1 2 0 1.392007 60.367 0.000 + C 2 1 3 1.395680 60.092 0.247 + C 2 1 3 4.617077 101.846 188.520 + C 1 2 3 1.410247 61.123 180.113 + C 2 1 3 1.396509 60.174 180.257 + O 6 1 2 2.404010 90.426 179.727 + O 5 2 1 2.445164 52.191 61.125 + O 8 6 1 2.272442 62.239 182.147 + C 8 6 1 1.239677 30.617 181.696 + C 9 5 2 1.224553 28.983 343.692 + O 12 9 5 1.407301 122.781 178.827 + H 10 8 6 0.981828 80.476 181.060 + H 1 2 3 1.083510 178.458 183.836 + H 2 1 3 1.083315 178.410 176.563 + H 3 1 2 1.084385 119.993 179.816 + H 4 2 1 1.084913 119.710 180.014 + H 5 2 1 1.094497 105.958 307.893 + H 5 2 1 1.089884 134.712 89.622 + H 5 2 1 1.094373 83.507 201.482 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263144 0.000 0.000 + C 1 2 0 2.630512 60.367 0.000 + C 2 1 3 2.637453 60.092 0.247 + C 2 1 3 8.725011 101.846 188.520 + C 1 2 3 2.664981 61.123 180.113 + C 2 1 3 2.639020 60.174 180.257 + O 6 1 2 4.542920 90.426 179.727 + O 5 2 1 4.620690 52.191 61.125 + O 8 6 1 4.294292 62.239 182.147 + C 8 6 1 2.342651 30.617 181.696 + C 9 5 2 2.314069 28.983 343.692 + O 12 9 5 2.659413 122.781 178.827 + H 10 8 6 1.855385 80.476 181.060 + H 1 2 3 2.047536 178.458 183.836 + H 2 1 3 2.047169 178.410 176.563 + H 3 1 2 2.049190 119.993 179.816 + H 4 2 1 2.050188 119.710 180.014 + H 5 2 1 2.068299 105.958 307.893 + H 5 2 1 2.059583 134.712 89.622 + H 5 2 1 2.068065 83.507 201.482 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.523e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25866 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25866 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.50 (62.34%) +Average number of basis functions per batch ... 89.41 (67.22%) +Average number of large shells per batch ... 36.13 (71.55%) +Average number of large basis fcns per batch ... 65.50 (73.26%) +Maximum spatial batch extension ... 18.31, 21.16, 26.07 au +Average spatial batch extension ... 3.31, 3.54, 3.93 au + +Time for grid setup = 0.853 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4948887228 0.000000000000 0.00322209 0.00009975 0.0157428 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49514507 -0.0002563440 0.000922 0.000922 0.010477 0.000317 + *** Restarting incremental Fock matrix formation *** + 2 -648.49585798 -0.0007129084 0.000738 0.001528 0.002286 0.000085 + 3 -648.49588295 -0.0000249786 0.000130 0.000479 0.000575 0.000027 + 4 -648.49588214 0.0000008099 0.000322 0.000371 0.000468 0.000016 + 5 -648.49588365 -0.0000015079 0.000029 0.000124 0.000127 0.000006 + 6 -648.49588363 0.0000000211 0.000044 0.000082 0.000090 0.000003 + 7 -648.49588369 -0.0000000634 0.000006 0.000018 0.000027 0.000001 + 8 -648.49588369 -0.0000000004 0.000005 0.000008 0.000017 0.000001 + 9 -648.49588369 -0.0000000004 0.000003 0.000007 0.000011 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97516 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97516 +Total number of batches ... 1532 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.59 (56.28%) +Average number of basis functions per batch ... 81.02 (60.92%) +Average number of large shells per batch ... 32.00 (70.19%) +Average number of large basis fcns per batch ... 58.18 (71.80%) +Maximum spatial batch extension ... 18.21, 19.76, 21.15 au +Average spatial batch extension ... 2.28, 2.36, 2.55 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000281775 +Integrated number of electrons ... 93.999996920 +Previous integrated no of electrons ... 94.004112448 +Total Energy : -648.49560192 Eh -17646.46246 eV + Last Energy change ... -4.9602e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7269e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495601920857 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000499111 0.000307188 0.000029599 + 2 C : 0.000725491 0.000188044 0.000007291 + 3 C : -0.000112213 -0.000123776 0.000009051 + 4 C : -0.000158154 -0.000057020 -0.000003503 + 5 C : 0.000006184 0.000015555 0.000192017 + 6 C : -0.000063476 0.000025074 0.000154072 + 7 C : -0.001044302 -0.000080528 -0.000185153 + 8 O : -0.000055119 0.000019740 0.000006264 + 9 O : -0.000038705 0.000272883 -0.000283492 + 10 O : 0.000278539 0.000131194 0.000153316 + 11 C : -0.000134969 -0.000214052 -0.000215217 + 12 C : -0.000067836 -0.000555238 0.000643648 + 13 O : 0.000625311 0.000079112 -0.000213918 + 14 H : 0.000015891 -0.000026552 0.000018227 + 15 H : -0.000230931 -0.000145037 0.000005696 + 16 H : -0.000186241 -0.000098498 -0.000003067 + 17 H : 0.000007217 0.000015001 0.000014425 + 18 H : -0.000004228 0.000004421 -0.000012500 + 19 H : 0.000114261 0.000080465 -0.000092517 + 20 H : -0.000052380 0.000064907 -0.000076014 + 21 H : -0.000060454 0.000084540 0.000010674 + +Norm of the cartesian gradient ... 0.001972414 +RMS gradient ... 0.000248501 +MAX gradient ... 0.001044302 + +------- +TIMINGS +------- + +Total SCF gradient time ... 47.672 sec + +One electron gradient .... 0.313 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.300 sec ( 76.1%) +XC gradient .... 10.434 sec ( 21.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495601921 Eh +Current gradient norm .... 0.001972414 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995047065 +Lowest eigenvalues of augmented Hessian: + -0.000019867 0.001367310 0.012966755 0.016906953 0.021105180 +Length of the computed step .... 0.099899718 +The final length of the internal step .... 0.099899718 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0103591182 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0175338905 RMS(Int)= 0.6515437943 + Iter 1: RMS(Cart)= 0.0002534097 RMS(Int)= 0.0001410971 + Iter 2: RMS(Cart)= 0.0000060456 RMS(Int)= 0.0000029580 + Iter 3: RMS(Cart)= 0.0000001907 RMS(Int)= 0.0000001025 + Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000022 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00002098 0.00000500 NO + RMS gradient 0.00012083 0.00010000 NO + MAX gradient 0.00050452 0.00030000 NO + RMS step 0.01035912 0.00200000 NO + MAX step 0.03478422 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.15 + Max(Dihed) 1.99 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3920 -0.000151 0.0001 1.3921 + 2. B(C 3,C 2) 1.4010 0.000008 0.0001 1.4011 + 3. B(C 3,C 1) 1.3957 -0.000157 -0.0001 1.3956 + 4. B(C 5,C 0) 1.4102 0.000140 -0.0001 1.4101 + 5. B(C 6,C 5) 1.4097 0.000107 -0.0002 1.4095 + 6. B(C 6,C 1) 1.3965 0.000248 0.0001 1.3966 + 7. B(C 10,C 5) 1.4787 0.000014 0.0001 1.4788 + 8. B(C 10,O 9) 1.3796 -0.000321 0.0003 1.3799 + 9. B(C 10,O 7) 1.2397 -0.000044 -0.0000 1.2396 + 10. B(C 11,O 8) 1.2246 -0.000271 0.0000 1.2246 + 11. B(C 11,C 4) 1.4966 0.000000 0.0001 1.4967 + 12. B(O 12,C 11) 1.4073 0.000319 0.0001 1.4074 + 13. B(O 12,C 6) 1.4082 -0.000505 0.0005 1.4087 + 14. B(H 13,O 9) 0.9818 0.000022 0.0001 0.9819 + 15. B(H 14,C 0) 1.0835 0.000012 -0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000021 -0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 0.000005 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000007 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0945 -0.000030 0.0002 1.0947 + 20. B(H 19,C 4) 1.0899 -0.000025 0.0001 1.0900 + 21. B(H 20,C 4) 1.0944 0.000067 -0.0003 1.0941 + 22. A(C 5,C 0,H 14) 117.34 -0.000296 0.04 117.38 + 23. A(C 2,C 0,C 5) 121.49 0.000040 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.17 0.000256 -0.04 121.13 + 25. A(C 3,C 1,C 6) 120.27 0.000133 0.01 120.28 + 26. A(C 6,C 1,H 15) 118.24 -0.000285 -0.01 118.23 + 27. A(C 3,C 1,H 15) 121.49 0.000152 -0.01 121.49 + 28. A(C 3,C 2,H 16) 120.38 -0.000008 -0.01 120.37 + 29. A(C 0,C 2,H 16) 119.99 0.000030 0.01 120.01 + 30. A(C 0,C 2,C 3) 119.63 -0.000023 -0.01 119.62 + 31. A(C 1,C 3,H 17) 119.71 -0.000036 0.02 119.73 + 32. A(C 1,C 3,C 2) 119.91 0.000034 -0.01 119.90 + 33. A(C 2,C 3,H 17) 120.38 0.000002 -0.01 120.37 + 34. A(H 18,C 4,H 20) 107.52 -0.000020 0.07 107.59 + 35. A(C 11,C 4,H 20) 110.45 0.000003 0.06 110.51 + 36. A(H 18,C 4,H 19) 110.06 0.000064 -0.13 109.93 + 37. A(C 11,C 4,H 19) 109.75 0.000174 -0.00 109.75 + 38. A(H 19,C 4,H 20) 110.03 -0.000112 0.08 110.11 + 39. A(C 11,C 4,H 18) 109.00 -0.000113 -0.08 108.92 + 40. A(C 0,C 5,C 10) 115.69 -0.000107 0.01 115.70 + 41. A(C 0,C 5,C 6) 117.93 0.000062 0.01 117.94 + 42. A(C 6,C 5,C 10) 126.38 0.000044 -0.02 126.36 + 43. A(C 5,C 6,O 12) 123.04 0.000167 0.15 123.19 + 44. A(C 1,C 6,O 12) 116.09 0.000079 -0.13 115.96 + 45. A(C 1,C 6,C 5) 120.77 -0.000246 -0.01 120.77 + 46. A(C 10,O 9,H 13) 108.58 -0.000049 -0.05 108.53 + 47. A(O 7,C 10,O 9) 120.27 0.000002 0.01 120.27 + 48. A(C 5,C 10,O 9) 115.62 -0.000082 -0.02 115.60 + 49. A(C 5,C 10,O 7) 124.11 0.000082 0.01 124.12 + 50. A(C 4,C 11,O 12) 109.55 -0.000170 -0.00 109.55 + 51. A(C 4,C 11,O 8) 127.66 0.000134 -0.03 127.63 + 52. A(O 8,C 11,O 12) 122.78 0.000033 0.03 122.81 + 53. A(C 6,O 12,C 11) 120.72 -0.000071 -0.00 120.72 + 54. D(C 3,C 2,C 0,H 14) 179.63 -0.000019 0.06 179.69 + 55. D(H 16,C 2,C 0,C 5) 179.93 -0.000008 0.05 179.98 + 56. D(H 16,C 2,C 0,H 14) -0.30 -0.000018 0.05 -0.25 + 57. D(C 3,C 2,C 0,C 5) -0.13 -0.000010 0.06 -0.07 + 58. D(H 17,C 3,C 1,C 6) -179.98 0.000004 -0.04 -180.02 + 59. D(C 1,C 3,C 2,H 16) -179.57 0.000008 0.05 -179.52 + 60. D(C 2,C 3,C 1,C 6) -0.24 0.000002 -0.06 -0.30 + 61. D(H 17,C 3,C 2,H 16) 0.17 0.000006 0.03 0.19 + 62. D(H 17,C 3,C 2,C 0) -179.77 0.000008 0.02 -179.75 + 63. D(C 2,C 3,C 1,H 15) 179.87 -0.000000 -0.10 179.78 + 64. D(H 17,C 3,C 1,H 15) 0.13 0.000002 -0.07 0.06 + 65. D(C 1,C 3,C 2,C 0) 0.49 0.000010 0.04 0.53 + 66. D(C 6,C 5,C 0,H 14) 179.75 0.000006 -0.13 179.62 + 67. D(C 10,C 5,C 0,C 2) 178.81 -0.000023 -0.07 178.74 + 68. D(C 6,C 5,C 0,C 2) -0.48 -0.000002 -0.13 -0.60 + 69. D(C 10,C 5,C 0,H 14) -0.96 -0.000015 -0.08 -1.04 + 70. D(O 12,C 6,C 5,C 10) -2.05 0.000040 0.17 -1.88 + 71. D(C 1,C 6,C 5,C 10) -178.47 0.000037 0.04 -178.42 + 72. D(C 1,C 6,C 5,C 0) 0.73 0.000012 0.10 0.83 + 73. D(O 12,C 6,C 1,H 15) 2.85 -0.000017 -0.11 2.74 + 74. D(O 12,C 6,C 1,C 3) -177.05 -0.000019 -0.14 -177.19 + 75. D(O 12,C 6,C 5,C 0) 177.15 0.000015 0.23 177.38 + 76. D(C 5,C 6,C 1,H 15) 179.51 -0.000010 0.02 179.53 + 77. D(C 5,C 6,C 1,C 3) -0.39 -0.000012 -0.01 -0.40 + 78. D(O 7,C 10,O 9,H 13) 1.56 -0.000056 0.14 1.69 + 79. D(C 5,C 10,O 9,H 13) -179.14 0.000041 -0.20 -179.34 + 80. D(O 9,C 10,C 5,C 6) 1.82 -0.000128 1.71 3.53 + 81. D(O 9,C 10,C 5,C 0) -177.39 -0.000106 1.65 -175.74 + 82. D(O 7,C 10,C 5,C 6) -178.90 -0.000027 1.35 -177.55 + 83. D(O 7,C 10,C 5,C 0) 1.88 -0.000004 1.30 3.18 + 84. D(O 8,C 11,C 4,H 18) -116.84 -0.000224 1.99 -114.84 + 85. D(O 12,C 11,C 4,H 20) -53.71 0.000075 1.74 -51.97 + 86. D(O 12,C 11,C 4,H 19) -175.19 0.000099 1.60 -173.59 + 87. D(O 12,C 11,C 4,H 18) 64.21 -0.000016 1.81 66.02 + 88. D(O 8,C 11,C 4,H 20) 125.25 -0.000133 1.92 127.17 + 89. D(O 8,C 11,C 4,H 19) 3.77 -0.000109 1.78 5.55 + 90. D(C 6,O 12,C 11,O 8) 7.78 0.000074 -0.16 7.62 + 91. D(C 6,O 12,C 11,C 4) -173.20 -0.000120 0.01 -173.19 + 92. D(C 11,O 12,C 6,C 5) 72.71 0.000006 -1.39 71.32 + 93. D(C 11,O 12,C 6,C 1) -110.72 -0.000003 -1.27 -111.98 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.090609 -0.161423 0.336293 + C 0.777963 2.109308 -0.599992 + C 2.824799 0.981302 0.031233 + C 2.164888 2.121769 -0.445101 + C -3.653716 0.939227 -0.016547 + C 0.689863 -0.200845 0.178718 + C 0.044881 0.962233 -0.288016 + O 0.646070 -2.473290 0.962540 + O -1.921504 1.108048 1.700723 + O -1.314083 -1.553672 0.271470 + C 0.042930 -1.487983 0.513007 + C -2.262087 1.028617 0.527156 + O -1.340177 1.029164 -0.536310 + H -1.635828 -2.442191 0.538152 + H 2.576425 -1.058384 0.701537 + H 0.241279 2.977611 -0.962747 + H 3.901273 0.985156 0.161837 + H 2.725608 3.017570 -0.690382 + H -3.784774 -0.034988 -0.498298 + H -4.373696 1.052759 0.793867 + H -3.818543 1.708693 -0.776621 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.950679 -0.305045 0.635502 + 1 C 6.0000 0 12.011 1.470136 3.986014 -1.133820 + 2 C 6.0000 0 12.011 5.338096 1.854392 0.059021 + 3 C 6.0000 0 12.011 4.091046 4.009563 -0.841119 + 4 C 6.0000 0 12.011 -6.904522 1.774881 -0.031270 + 5 C 6.0000 0 12.011 1.303653 -0.379542 0.337728 + 6 C 6.0000 0 12.011 0.084814 1.818357 -0.544272 + 7 O 8.0000 0 15.999 1.220896 -4.673840 1.818938 + 8 O 8.0000 0 15.999 -3.631117 2.093907 3.213901 + 9 O 8.0000 0 15.999 -2.483257 -2.936015 0.513005 + 10 C 6.0000 0 12.011 0.081126 -2.811880 0.969443 + 11 C 6.0000 0 12.011 -4.274725 1.943804 0.996181 + 12 O 8.0000 0 15.999 -2.532567 1.944839 -1.013479 + 13 H 1.0000 0 1.008 -3.091267 -4.615073 1.016960 + 14 H 1.0000 0 1.008 4.868738 -2.000057 1.325714 + 15 H 1.0000 0 1.008 0.455952 5.626869 -1.819328 + 16 H 1.0000 0 1.008 7.372337 1.861676 0.305828 + 17 H 1.0000 0 1.008 5.150652 5.702381 -1.304633 + 18 H 1.0000 0 1.008 -7.152186 -0.066117 -0.941648 + 19 H 1.0000 0 1.008 -8.265089 1.989425 1.500192 + 20 H 1.0000 0 1.008 -7.216000 3.228962 -1.467601 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.784940 0.000 0.000 + C 1 2 0 1.392090 60.370 0.000 + C 2 1 3 1.395603 60.103 0.268 + C 2 1 3 4.620527 101.721 188.474 + C 1 2 3 1.410132 61.120 180.187 + C 2 1 3 1.396609 60.174 180.235 + O 6 1 2 2.404225 90.463 180.282 + O 5 2 1 2.445010 52.533 59.863 + O 8 6 1 2.272768 62.234 183.532 + C 8 6 1 1.239632 30.612 182.864 + C 9 5 2 1.224567 28.999 343.998 + O 12 9 5 1.407437 122.815 179.030 + H 10 8 6 0.981889 80.437 180.979 + H 1 2 3 1.083495 178.502 181.338 + H 2 1 3 1.083314 178.407 178.941 + H 3 1 2 1.084375 120.005 179.787 + H 4 2 1 1.084909 119.729 180.016 + H 5 2 1 1.094694 106.536 308.091 + H 5 2 1 1.089970 134.512 90.319 + H 5 2 1 1.094056 83.031 201.757 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.262773 0.000 0.000 + C 1 2 0 2.630669 60.370 0.000 + C 2 1 3 2.637308 60.103 0.268 + C 2 1 3 8.731531 101.721 188.474 + C 1 2 3 2.664764 61.120 180.187 + C 2 1 3 2.639209 60.174 180.235 + O 6 1 2 4.543328 90.463 180.282 + O 5 2 1 4.620400 52.533 59.863 + O 8 6 1 4.294909 62.234 183.532 + C 8 6 1 2.342565 30.612 182.864 + C 9 5 2 2.314097 28.999 343.998 + O 12 9 5 2.659671 122.815 179.030 + H 10 8 6 1.855501 80.437 180.979 + H 1 2 3 2.047508 178.502 181.338 + H 2 1 3 2.047167 178.407 178.941 + H 3 1 2 2.049171 120.005 179.787 + H 4 2 1 2.050181 119.729 180.016 + H 5 2 1 2.068671 106.536 308.091 + H 5 2 1 2.059744 134.512 90.319 + H 5 2 1 2.067466 83.031 201.757 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.522e-04 +Time for diagonalization ... 0.039 sec +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.044 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25867 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25867 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.44 (62.28%) +Average number of basis functions per batch ... 89.29 (67.13%) +Average number of large shells per batch ... 36.18 (71.72%) +Average number of large basis fcns per batch ... 65.58 (73.45%) +Maximum spatial batch extension ... 18.31, 21.19, 25.60 au +Average spatial batch extension ... 3.28, 3.53, 3.88 au + +Time for grid setup = 0.872 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4946797944 0.000000000000 0.00332298 0.00011094 0.0156925 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49499036 -0.0003105705 0.000932 0.000932 0.010804 0.000352 + *** Restarting incremental Fock matrix formation *** + 2 -648.49585339 -0.0008630217 0.000745 0.001726 0.002346 0.000091 + 3 -648.49588347 -0.0000300806 0.000130 0.000472 0.000471 0.000024 + 4 -648.49588335 0.0000001149 0.000191 0.000229 0.000350 0.000013 + 5 -648.49588418 -0.0000008233 0.000060 0.000124 0.000232 0.000009 + 6 -648.49588414 0.0000000372 0.000056 0.000058 0.000140 0.000005 + 7 -648.49588427 -0.0000001366 0.000011 0.000041 0.000044 0.000002 + 8 -648.49588428 -0.0000000025 0.000009 0.000017 0.000024 0.000001 + 9 -648.49588428 -0.0000000027 0.000007 0.000013 0.000019 0.000001 + 10 -648.49588428 -0.0000000006 0.000004 0.000008 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97509 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97509 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.61 (56.31%) +Average number of basis functions per batch ... 81.05 (60.94%) +Average number of large shells per batch ... 32.01 (70.18%) +Average number of large basis fcns per batch ... 58.20 (71.81%) +Maximum spatial batch extension ... 18.21, 19.41, 21.18 au +Average spatial batch extension ... 2.27, 2.38, 2.53 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000268919 +Integrated number of electrons ... 93.999984234 +Previous integrated no of electrons ... 94.003974371 +Total Energy : -648.49561536 Eh -17646.46282 eV + Last Energy change ... -4.9295e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7774e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495615362615 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000305873 0.000157248 -0.000000321 + 2 C : 0.000737237 0.000146712 0.000023580 + 3 C : -0.000010862 -0.000169487 0.000037733 + 4 C : -0.000243981 0.000069335 -0.000036221 + 5 C : 0.000000134 0.000036561 -0.000019640 + 6 C : 0.000163840 0.000279946 -0.000035933 + 7 C : -0.000829452 -0.000379122 0.000028174 + 8 O : 0.000023761 -0.000086990 -0.000053571 + 9 O : -0.000077260 0.000200400 -0.000244004 + 10 O : 0.000106183 0.000197625 -0.000005640 + 11 C : -0.000201048 -0.000110659 0.000109488 + 12 C : 0.000037399 -0.000498928 0.000783908 + 13 O : 0.000353150 0.000195724 -0.000500270 + 14 H : 0.000052492 -0.000082392 0.000028242 + 15 H : -0.000149571 -0.000086648 0.000010449 + 16 H : -0.000162934 -0.000082684 -0.000003962 + 17 H : 0.000001756 0.000040448 0.000009457 + 18 H : 0.000024581 -0.000012146 -0.000017133 + 19 H : 0.000074310 0.000034604 0.000028885 + 20 H : -0.000078624 0.000043418 -0.000059655 + 21 H : -0.000036543 0.000105122 0.000067106 + +Norm of the cartesian gradient ... 0.001828369 +RMS gradient ... 0.000230353 +MAX gradient ... 0.000829452 + +------- +TIMINGS +------- + +Total SCF gradient time ... 48.484 sec + +One electron gradient .... 0.315 sec ( 0.6%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.782 sec ( 75.9%) +XC gradient .... 10.752 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495615363 Eh +Current gradient norm .... 0.001828369 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997285943 +Lowest eigenvalues of augmented Hessian: + -0.000010662 0.001008156 0.012495794 0.016137636 0.021086706 +Length of the computed step .... 0.073826100 +The final length of the internal step .... 0.073826100 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0076554100 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0121113963 RMS(Int)= 0.6514717726 + Iter 1: RMS(Cart)= 0.0001220815 RMS(Int)= 0.0000726228 + Iter 2: RMS(Cart)= 0.0000021646 RMS(Int)= 0.0000010639 + Iter 3: RMS(Cart)= 0.0000000481 RMS(Int)= 0.0000000284 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00001344 0.00000500 NO + RMS gradient 0.00011174 0.00010000 NO + MAX gradient 0.00042731 0.00030000 NO + RMS step 0.00765541 0.00200000 NO + MAX step 0.02697733 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 1.55 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3921 -0.000093 0.0002 1.3922 + 2. B(C 3,C 2) 1.4011 0.000072 -0.0000 1.4011 + 3. B(C 3,C 1) 1.3956 -0.000188 0.0002 1.3958 + 4. B(C 5,C 0) 1.4101 0.000087 -0.0002 1.4100 + 5. B(C 6,C 5) 1.4095 -0.000062 -0.0001 1.4094 + 6. B(C 6,C 1) 1.3966 0.000273 -0.0002 1.3964 + 7. B(C 10,C 5) 1.4788 0.000092 -0.0001 1.4788 + 8. B(C 10,O 9) 1.3799 -0.000162 0.0003 1.3802 + 9. B(C 10,O 7) 1.2396 0.000058 -0.0001 1.2396 + 10. B(C 11,O 8) 1.2246 -0.000256 0.0002 1.2247 + 11. B(C 11,C 4) 1.4967 0.000062 -0.0000 1.4967 + 12. B(O 12,C 11) 1.4074 0.000427 -0.0004 1.4070 + 13. B(O 12,C 6) 1.4087 -0.000218 0.0006 1.4093 + 14. B(H 13,O 9) 0.9819 0.000064 -0.0000 0.9819 + 15. B(H 14,C 0) 1.0835 0.000002 -0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000022 -0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 -0.000002 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000008 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0947 -0.000038 0.0002 1.0949 + 20. B(H 19,C 4) 1.0900 0.000003 0.0001 1.0900 + 21. B(H 20,C 4) 1.0941 0.000040 -0.0002 1.0938 + 22. A(C 5,C 0,H 14) 117.38 -0.000180 0.06 117.44 + 23. A(C 2,C 0,C 5) 121.49 0.000007 -0.00 121.49 + 24. A(C 2,C 0,H 14) 121.13 0.000173 -0.06 121.07 + 25. A(C 3,C 1,C 6) 120.28 0.000162 -0.02 120.26 + 26. A(C 6,C 1,H 15) 118.23 -0.000272 0.05 118.28 + 27. A(C 3,C 1,H 15) 121.49 0.000110 -0.03 121.46 + 28. A(C 3,C 2,H 16) 120.37 -0.000021 0.00 120.37 + 29. A(C 0,C 2,H 16) 120.01 0.000067 -0.01 120.00 + 30. A(C 0,C 2,C 3) 119.62 -0.000046 0.01 119.63 + 31. A(C 1,C 3,H 17) 119.73 0.000011 0.01 119.74 + 32. A(C 1,C 3,C 2) 119.90 0.000003 -0.01 119.90 + 33. A(C 2,C 3,H 17) 120.37 -0.000014 -0.00 120.36 + 34. A(H 18,C 4,H 20) 107.59 0.000059 0.03 107.62 + 35. A(C 11,C 4,H 20) 110.51 -0.000028 0.06 110.58 + 36. A(H 18,C 4,H 19) 109.93 0.000003 -0.09 109.84 + 37. A(C 11,C 4,H 19) 109.75 0.000174 -0.04 109.71 + 38. A(H 19,C 4,H 20) 110.11 -0.000109 0.08 110.19 + 39. A(C 11,C 4,H 18) 108.92 -0.000103 -0.05 108.88 + 40. A(C 0,C 5,C 10) 115.70 -0.000021 0.01 115.71 + 41. A(C 0,C 5,C 6) 117.94 0.000145 -0.02 117.92 + 42. A(C 6,C 5,C 10) 126.36 -0.000124 0.00 126.37 + 43. A(C 5,C 6,O 12) 123.19 0.000261 0.05 123.24 + 44. A(C 1,C 6,O 12) 115.96 0.000010 -0.08 115.88 + 45. A(C 1,C 6,C 5) 120.77 -0.000271 0.04 120.80 + 46. A(C 10,O 9,H 13) 108.53 -0.000141 -0.01 108.52 + 47. A(O 7,C 10,O 9) 120.27 0.000027 0.00 120.28 + 48. A(C 5,C 10,O 9) 115.60 -0.000107 -0.00 115.59 + 49. A(C 5,C 10,O 7) 124.12 0.000078 -0.00 124.12 + 50. A(C 4,C 11,O 12) 109.55 -0.000203 0.03 109.58 + 51. A(C 4,C 11,O 8) 127.63 0.000092 -0.04 127.60 + 52. A(O 8,C 11,O 12) 122.82 0.000108 0.00 122.82 + 53. A(C 6,O 12,C 11) 120.72 -0.000253 0.04 120.76 + 54. D(C 3,C 2,C 0,H 14) 179.69 -0.000006 0.06 179.76 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000015 0.06 180.04 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000009 0.06 -0.19 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000012 0.06 -0.01 + 58. D(H 17,C 3,C 1,C 6) 179.98 -0.000003 -0.03 179.96 + 59. D(C 1,C 3,C 2,H 16) -179.52 0.000013 0.00 -179.52 + 60. D(C 2,C 3,C 1,C 6) -0.30 -0.000000 -0.04 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.19 0.000015 -0.02 0.18 + 62. D(H 17,C 3,C 2,C 0) -179.75 0.000013 -0.02 -179.77 + 63. D(C 2,C 3,C 1,H 15) 179.78 0.000000 -0.06 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.06 -0.000002 -0.04 0.02 + 65. D(C 1,C 3,C 2,C 0) 0.53 0.000010 -0.00 0.53 + 66. D(C 6,C 5,C 0,H 14) 179.62 -0.000004 -0.08 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.74 -0.000007 0.00 178.74 + 68. D(C 6,C 5,C 0,C 2) -0.60 0.000002 -0.07 -0.68 + 69. D(C 10,C 5,C 0,H 14) -1.04 -0.000014 0.00 -1.04 + 70. D(O 12,C 6,C 5,C 10) -1.88 0.000023 0.00 -1.87 + 71. D(C 1,C 6,C 5,C 10) -178.42 0.000016 -0.06 -178.48 + 72. D(C 1,C 6,C 5,C 0) 0.83 0.000006 0.03 0.86 + 73. D(O 12,C 6,C 1,H 15) 2.74 -0.000024 -0.02 2.73 + 74. D(O 12,C 6,C 1,C 3) -177.18 -0.000024 -0.03 -177.22 + 75. D(O 12,C 6,C 5,C 0) 177.38 0.000014 0.09 177.47 + 76. D(C 5,C 6,C 1,H 15) 179.53 -0.000008 0.05 179.58 + 77. D(C 5,C 6,C 1,C 3) -0.40 -0.000008 0.03 -0.37 + 78. D(O 7,C 10,O 9,H 13) 1.69 0.000009 0.09 1.78 + 79. D(C 5,C 10,O 9,H 13) -179.34 -0.000050 -0.05 -179.40 + 80. D(O 9,C 10,C 5,C 6) 3.53 -0.000021 1.31 4.84 + 81. D(O 9,C 10,C 5,C 0) -175.74 -0.000013 1.22 -174.52 + 82. D(O 7,C 10,C 5,C 6) -177.55 -0.000084 1.16 -176.39 + 83. D(O 7,C 10,C 5,C 0) 3.18 -0.000076 1.07 4.25 + 84. D(O 8,C 11,C 4,H 18) -114.84 -0.000136 1.55 -113.30 + 85. D(O 12,C 11,C 4,H 20) -51.97 0.000052 1.23 -50.74 + 86. D(O 12,C 11,C 4,H 19) -173.59 0.000091 1.11 -172.48 + 87. D(O 12,C 11,C 4,H 18) 66.02 0.000045 1.27 67.30 + 88. D(O 8,C 11,C 4,H 20) 127.17 -0.000130 1.50 128.67 + 89. D(O 8,C 11,C 4,H 19) 5.55 -0.000091 1.38 6.93 + 90. D(C 6,O 12,C 11,O 8) 7.62 0.000038 -0.14 7.48 + 91. D(C 6,O 12,C 11,C 4) -173.19 -0.000133 0.12 -173.08 + 92. D(C 11,O 12,C 6,C 5) 71.32 -0.000046 -0.78 70.53 + 93. D(C 11,O 12,C 6,C 1) -111.98 -0.000049 -0.72 -112.70 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089599 -0.160295 0.336824 + C 0.779609 2.111521 -0.600957 + C 2.825396 0.980882 0.029163 + C 2.166904 2.121866 -0.447871 + C -3.653639 0.938436 -0.014434 + C 0.688889 -0.197965 0.179938 + C 0.045630 0.965744 -0.287263 + O 0.638266 -2.462283 0.986121 + O -1.921040 1.085828 1.704089 + O -1.312586 -1.556021 0.251549 + C 0.039935 -1.483274 0.517016 + C -2.261780 1.023353 0.529368 + O -1.340162 1.036358 -0.533724 + H -1.636208 -2.442797 0.521626 + H 2.575286 -1.056696 0.703575 + H 0.244265 2.980778 -0.963294 + H 3.902039 0.983001 0.158407 + H 2.728906 3.016406 -0.694757 + H -3.790438 -0.039897 -0.486507 + H -4.372857 1.062251 0.795234 + H -3.813833 1.701483 -0.781583 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948771 -0.302913 0.636505 + 1 C 6.0000 0 12.011 1.473247 3.990196 -1.135644 + 2 C 6.0000 0 12.011 5.339224 1.853598 0.055111 + 3 C 6.0000 0 12.011 4.094854 4.009746 -0.846354 + 4 C 6.0000 0 12.011 -6.904377 1.773387 -0.027276 + 5 C 6.0000 0 12.011 1.301812 -0.374100 0.340033 + 6 C 6.0000 0 12.011 0.086228 1.824992 -0.542849 + 7 O 8.0000 0 15.999 1.206148 -4.653040 1.863499 + 8 O 8.0000 0 15.999 -3.630240 2.051917 3.220262 + 9 O 8.0000 0 15.999 -2.480428 -2.940454 0.475358 + 10 C 6.0000 0 12.011 0.075466 -2.802982 0.977019 + 11 C 6.0000 0 12.011 -4.274146 1.933857 1.000360 + 12 O 8.0000 0 15.999 -2.532540 1.958434 -1.008592 + 13 H 1.0000 0 1.008 -3.091984 -4.616217 0.985730 + 14 H 1.0000 0 1.008 4.866585 -1.996865 1.329564 + 15 H 1.0000 0 1.008 0.461594 5.632854 -1.820361 + 16 H 1.0000 0 1.008 7.373786 1.857603 0.299345 + 17 H 1.0000 0 1.008 5.156884 5.700182 -1.312901 + 18 H 1.0000 0 1.008 -7.162889 -0.075395 -0.919364 + 19 H 1.0000 0 1.008 -8.263502 2.007364 1.502775 + 20 H 1.0000 0 1.008 -7.207099 3.215337 -1.476978 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785077 0.000 0.000 + C 1 2 0 1.392241 60.367 0.000 + C 2 1 3 1.395754 60.106 0.266 + C 2 1 3 4.623183 101.615 188.366 + C 1 2 3 1.409972 61.122 180.248 + C 2 1 3 1.396400 60.151 180.188 + O 6 1 2 2.404086 90.502 180.804 + O 5 2 1 2.444779 52.721 59.216 + O 8 6 1 2.273045 62.237 184.590 + C 8 6 1 1.239564 30.613 183.830 + C 9 5 2 1.224736 29.017 344.330 + O 12 9 5 1.407023 122.820 179.336 + H 10 8 6 0.981857 80.439 180.974 + H 1 2 3 1.083481 178.566 179.236 + H 2 1 3 1.083277 178.432 180.875 + H 3 1 2 1.084376 120.000 179.785 + H 4 2 1 1.084897 119.738 180.037 + H 5 2 1 1.094852 106.969 308.538 + H 5 2 1 1.090031 134.276 91.008 + H 5 2 1 1.093810 82.787 202.257 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263034 0.000 0.000 + C 1 2 0 2.630954 60.367 0.000 + C 2 1 3 2.637593 60.106 0.266 + C 2 1 3 8.736551 101.615 188.366 + C 1 2 3 2.664462 61.122 180.248 + C 2 1 3 2.638813 60.151 180.188 + O 6 1 2 4.543063 90.502 180.804 + O 5 2 1 4.619963 52.721 59.216 + O 8 6 1 4.295432 62.237 184.590 + C 8 6 1 2.342436 30.613 183.830 + C 9 5 2 2.314415 29.017 344.330 + O 12 9 5 2.658888 122.820 179.336 + H 10 8 6 1.855441 80.439 180.974 + H 1 2 3 2.047483 178.566 179.236 + H 2 1 3 2.047096 178.432 180.875 + H 3 1 2 2.049173 120.000 179.785 + H 4 2 1 2.050158 119.738 180.037 + H 5 2 1 2.068971 106.969 308.538 + H 5 2 1 2.059860 134.276 91.008 + H 5 2 1 2.067002 82.787 202.257 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.520e-04 +Time for diagonalization ... 0.189 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.193 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25868 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25868 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.42 (62.25%) +Average number of basis functions per batch ... 89.24 (67.10%) +Average number of large shells per batch ... 36.17 (71.73%) +Average number of large basis fcns per batch ... 65.50 (73.39%) +Maximum spatial batch extension ... 18.31, 21.21, 25.60 au +Average spatial batch extension ... 3.30, 3.54, 3.92 au + +Time for grid setup = 0.859 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49528166 -648.4952816614 0.002437 0.002437 0.006938 0.000262 + *** Restarting incremental Fock matrix formation *** + 1 -648.49580679 -0.0005251330 0.000849 0.001959 0.003192 0.000126 + 2 -648.49587111 -0.0000643168 0.000207 0.000464 0.000520 0.000026 + 3 -648.49587178 -0.0000006707 0.000128 0.000174 0.000416 0.000015 + 4 -648.49587209 -0.0000003072 0.000073 0.000145 0.000198 0.000009 + 5 -648.49587225 -0.0000001606 0.000053 0.000090 0.000184 0.000006 + 6 -648.49587225 0.0000000028 0.000037 0.000059 0.000082 0.000004 + 7 -648.49587232 -0.0000000708 0.000006 0.000027 0.000030 0.000001 + 8 -648.49587232 0.0000000016 0.000009 0.000016 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97507 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97507 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.62 (56.33%) +Average number of basis functions per batch ... 81.12 (60.99%) +Average number of large shells per batch ... 31.99 (70.11%) +Average number of large basis fcns per batch ... 58.16 (71.69%) +Maximum spatial batch extension ... 16.83, 20.68, 20.97 au +Average spatial batch extension ... 2.28, 2.40, 2.52 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000252276 +Integrated number of electrons ... 93.999977044 +Previous integrated no of electrons ... 94.003834774 +Total Energy : -648.49562004 Eh -17646.46295 eV + Last Energy change ... -3.9734e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0854e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 58 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495620043807 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000073801 0.000018491 -0.000009266 + 2 C : 0.000415503 0.000064072 0.000015911 + 3 C : 0.000054466 -0.000156161 0.000046970 + 4 C : -0.000193069 0.000125409 -0.000051814 + 5 C : 0.000024502 -0.000021188 -0.000141887 + 6 C : 0.000211250 0.000281906 -0.000080804 + 7 C : -0.000306950 -0.000402294 0.000144452 + 8 O : 0.000054755 -0.000110715 -0.000019264 + 9 O : -0.000022910 0.000061613 -0.000143934 + 10 O : -0.000074811 0.000101763 -0.000071971 + 11 C : -0.000083996 0.000024361 0.000143091 + 12 C : -0.000030352 -0.000164806 0.000604287 + 13 O : 0.000075384 0.000173464 -0.000455166 + 14 H : 0.000039017 -0.000060011 0.000021423 + 15 H : -0.000044392 -0.000024051 0.000002320 + 16 H : -0.000084487 -0.000045170 0.000004599 + 17 H : 0.000002658 0.000037989 -0.000004400 + 18 H : 0.000035080 -0.000023681 -0.000008211 + 19 H : 0.000012433 0.000002769 0.000072476 + 20 H : -0.000046752 0.000011580 -0.000003971 + 21 H : -0.000000052 0.000087706 0.000081487 + +Norm of the cartesian gradient ... 0.001210668 +RMS gradient ... 0.000152530 +MAX gradient ... 0.000604287 + +------- +TIMINGS +------- + +Total SCF gradient time ... 50.565 sec + +One electron gradient .... 0.309 sec ( 0.6%) +Prescreening matrices .... 0.075 sec ( 0.1%) +Two electron gradient .... 38.781 sec ( 76.7%) +XC gradient .... 10.463 sec ( 20.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495620044 Eh +Current gradient norm .... 0.001210668 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999882606 +Lowest eigenvalues of augmented Hessian: + -0.000002832 0.001093040 0.012283758 0.015143529 0.021027081 +Length of the computed step .... 0.015324148 +The final length of the internal step .... 0.015324148 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0015890401 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0030094047 RMS(Int)= 0.0015887691 + Iter 1: RMS(Cart)= 0.0000058532 RMS(Int)= 0.0000043668 + Iter 2: RMS(Cart)= 0.0000000253 RMS(Int)= 0.0000000154 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000468 0.00000500 YES + RMS gradient 0.00007692 0.00010000 YES + MAX gradient 0.00034560 0.00030000 NO + RMS step 0.00158904 0.00200000 YES + MAX step 0.00611128 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.05 + Max(Dihed) 0.35 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3922 -0.000028 0.0001 1.3923 + 2. B(C 3,C 2) 1.4011 0.000095 -0.0001 1.4010 + 3. B(C 3,C 1) 1.3958 -0.000126 0.0002 1.3959 + 4. B(C 5,C 0) 1.4100 0.000018 -0.0001 1.4099 + 5. B(C 6,C 5) 1.4094 -0.000121 0.0001 1.4094 + 6. B(C 6,C 1) 1.3964 0.000156 -0.0002 1.3962 + 7. B(C 10,C 5) 1.4788 0.000080 -0.0001 1.4787 + 8. B(C 10,O 9) 1.3802 0.000048 0.0001 1.3803 + 9. B(C 10,O 7) 1.2396 0.000102 -0.0001 1.2395 + 10. B(C 11,O 8) 1.2247 -0.000157 0.0002 1.2249 + 11. B(C 11,C 4) 1.4967 0.000051 -0.0001 1.4967 + 12. B(O 12,C 11) 1.4070 0.000346 -0.0005 1.4065 + 13. B(O 12,C 6) 1.4093 0.000056 0.0002 1.4095 + 14. B(H 13,O 9) 0.9819 0.000047 -0.0001 0.9818 + 15. B(H 14,C 0) 1.0835 -0.000006 0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000011 -0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 -0.000004 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000002 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0949 -0.000021 0.0000 1.0949 + 20. B(H 19,C 4) 1.0900 0.000019 -0.0000 1.0900 + 21. B(H 20,C 4) 1.0938 0.000013 -0.0001 1.0937 + 22. A(C 5,C 0,H 14) 117.44 -0.000047 0.03 117.48 + 23. A(C 2,C 0,C 5) 121.49 -0.000010 -0.00 121.49 + 24. A(C 2,C 0,H 14) 121.07 0.000057 -0.03 121.03 + 25. A(C 3,C 1,C 6) 120.26 0.000105 -0.03 120.23 + 26. A(C 6,C 1,H 15) 118.28 -0.000156 0.05 118.33 + 27. A(C 3,C 1,H 15) 121.46 0.000051 -0.02 121.44 + 28. A(C 3,C 2,H 16) 120.37 -0.000026 0.01 120.38 + 29. A(C 0,C 2,H 16) 120.00 0.000065 -0.01 119.98 + 30. A(C 0,C 2,C 3) 119.63 -0.000039 0.01 119.64 + 31. A(C 1,C 3,H 17) 119.74 0.000039 -0.00 119.73 + 32. A(C 1,C 3,C 2) 119.90 -0.000019 0.00 119.90 + 33. A(C 2,C 3,H 17) 120.36 -0.000020 0.00 120.37 + 34. A(H 18,C 4,H 20) 107.62 0.000075 -0.01 107.60 + 35. A(C 11,C 4,H 20) 110.58 -0.000049 0.02 110.60 + 36. A(H 18,C 4,H 19) 109.84 -0.000028 -0.01 109.83 + 37. A(C 11,C 4,H 19) 109.71 0.000078 -0.03 109.68 + 38. A(H 19,C 4,H 20) 110.19 -0.000049 0.03 110.22 + 39. A(C 11,C 4,H 18) 108.88 -0.000026 -0.00 108.87 + 40. A(C 0,C 5,C 10) 115.71 0.000021 0.01 115.72 + 41. A(C 0,C 5,C 6) 117.92 0.000118 -0.02 117.90 + 42. A(C 6,C 5,C 10) 126.37 -0.000139 0.02 126.38 + 43. A(C 5,C 6,O 12) 123.24 0.000232 -0.05 123.19 + 44. A(C 1,C 6,O 12) 115.88 -0.000077 0.01 115.89 + 45. A(C 1,C 6,C 5) 120.80 -0.000155 0.04 120.84 + 46. A(C 10,O 9,H 13) 108.52 -0.000101 0.02 108.54 + 47. A(O 7,C 10,O 9) 120.28 0.000009 0.00 120.28 + 48. A(C 5,C 10,O 9) 115.59 -0.000043 0.01 115.60 + 49. A(C 5,C 10,O 7) 124.12 0.000032 -0.01 124.11 + 50. A(C 4,C 11,O 12) 109.58 -0.000146 0.04 109.62 + 51. A(C 4,C 11,O 8) 127.60 0.000088 -0.03 127.57 + 52. A(O 8,C 11,O 12) 122.82 0.000058 -0.01 122.81 + 53. A(C 6,O 12,C 11) 120.76 -0.000224 0.04 120.80 + 54. D(C 3,C 2,C 0,H 14) 179.76 -0.000002 0.03 179.79 + 55. D(H 16,C 2,C 0,C 5) -179.96 -0.000008 0.02 -179.94 + 56. D(H 16,C 2,C 0,H 14) -0.19 -0.000003 0.03 -0.16 + 57. D(C 3,C 2,C 0,C 5) -0.01 -0.000006 0.02 0.01 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000005 0.00 179.96 + 59. D(C 1,C 3,C 2,H 16) -179.52 0.000009 -0.03 -179.55 + 60. D(C 2,C 3,C 1,C 6) -0.34 -0.000003 -0.00 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.18 0.000011 -0.03 0.15 + 62. D(H 17,C 3,C 2,C 0) -179.77 0.000009 -0.03 -179.81 + 63. D(C 2,C 3,C 1,H 15) 179.72 -0.000003 0.00 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.02 -0.000004 0.01 0.02 + 65. D(C 1,C 3,C 2,C 0) 0.53 0.000007 -0.03 0.50 + 66. D(C 6,C 5,C 0,H 14) 179.55 -0.000006 -0.00 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.74 -0.000005 0.06 178.80 + 68. D(C 6,C 5,C 0,C 2) -0.68 -0.000001 0.01 -0.67 + 69. D(C 10,C 5,C 0,H 14) -1.04 -0.000009 0.05 -0.99 + 70. D(O 12,C 6,C 5,C 10) -1.87 0.000013 -0.11 -1.98 + 71. D(C 1,C 6,C 5,C 10) -178.48 0.000007 -0.09 -178.58 + 72. D(C 1,C 6,C 5,C 0) 0.86 0.000005 -0.04 0.83 + 73. D(O 12,C 6,C 1,H 15) 2.73 -0.000018 0.05 2.77 + 74. D(O 12,C 6,C 1,C 3) -177.22 -0.000018 0.05 -177.17 + 75. D(O 12,C 6,C 5,C 0) 177.47 0.000010 -0.05 177.42 + 76. D(C 5,C 6,C 1,H 15) 179.58 -0.000003 0.03 179.61 + 77. D(C 5,C 6,C 1,C 3) -0.37 -0.000002 0.03 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.78 0.000025 0.01 1.79 + 79. D(C 5,C 10,O 9,H 13) -179.40 -0.000056 0.05 -179.35 + 80. D(O 9,C 10,C 5,C 6) 4.84 0.000033 0.23 5.06 + 81. D(O 9,C 10,C 5,C 0) -174.52 0.000035 0.17 -174.35 + 82. D(O 7,C 10,C 5,C 6) -176.39 -0.000051 0.27 -176.12 + 83. D(O 7,C 10,C 5,C 0) 4.25 -0.000050 0.21 4.46 + 84. D(O 8,C 11,C 4,H 18) -113.30 -0.000027 0.35 -112.95 + 85. D(O 12,C 11,C 4,H 20) -50.74 -0.000013 0.24 -50.50 + 86. D(O 12,C 11,C 4,H 19) -172.48 0.000030 0.20 -172.28 + 87. D(O 12,C 11,C 4,H 18) 67.29 0.000033 0.23 67.53 + 88. D(O 8,C 11,C 4,H 20) 128.67 -0.000073 0.35 129.02 + 89. D(O 8,C 11,C 4,H 19) 6.93 -0.000030 0.31 7.24 + 90. D(C 6,O 12,C 11,O 8) 7.48 -0.000005 -0.02 7.46 + 91. D(C 6,O 12,C 11,C 4) -173.08 -0.000061 0.09 -172.99 + 92. D(C 11,O 12,C 6,C 5) 70.53 -0.000046 0.06 70.59 + 93. D(C 11,O 12,C 6,C 1) -112.70 -0.000044 0.04 -112.66 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089471 -0.160862 0.335382 + C 0.779871 2.112680 -0.599489 + C 2.825599 0.980308 0.028061 + C 2.167450 2.122117 -0.447160 + C -3.653500 0.937041 -0.014610 + C 0.688717 -0.197787 0.179409 + C 0.046129 0.966810 -0.286680 + O 0.636531 -2.460383 0.989599 + O -1.921571 1.086612 1.704109 + O -1.312886 -1.555786 0.249125 + C 0.039156 -1.482470 0.517155 + C -2.261799 1.024298 0.529060 + O -1.339864 1.037269 -0.533040 + H -1.637362 -2.441761 0.520609 + H 2.575549 -1.057415 0.701245 + H 0.245194 2.982851 -0.960520 + H 3.902369 0.981478 0.156309 + H 2.729693 3.016722 -0.693241 + H -3.790345 -0.043623 -0.481894 + H -4.372479 1.064486 0.794703 + H -3.813743 1.696096 -0.785610 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948528 -0.303985 0.633779 + 1 C 6.0000 0 12.011 1.473742 3.992386 -1.132870 + 2 C 6.0000 0 12.011 5.339609 1.852514 0.053027 + 3 C 6.0000 0 12.011 4.095887 4.010220 -0.845010 + 4 C 6.0000 0 12.011 -6.904114 1.770752 -0.027608 + 5 C 6.0000 0 12.011 1.301487 -0.373763 0.339034 + 6 C 6.0000 0 12.011 0.087171 1.827006 -0.541747 + 7 O 8.0000 0 15.999 1.202869 -4.649450 1.870071 + 8 O 8.0000 0 15.999 -3.631243 2.053399 3.220300 + 9 O 8.0000 0 15.999 -2.480994 -2.940010 0.470777 + 10 C 6.0000 0 12.011 0.073994 -2.801463 0.977280 + 11 C 6.0000 0 12.011 -4.274181 1.935642 0.999779 + 12 O 8.0000 0 15.999 -2.531976 1.960154 -1.007300 + 13 H 1.0000 0 1.008 -3.094166 -4.614259 0.983809 + 14 H 1.0000 0 1.008 4.867082 -1.998225 1.325161 + 15 H 1.0000 0 1.008 0.463350 5.636771 -1.815120 + 16 H 1.0000 0 1.008 7.374409 1.854725 0.295381 + 17 H 1.0000 0 1.008 5.158373 5.700778 -1.310035 + 18 H 1.0000 0 1.008 -7.162714 -0.082435 -0.910648 + 19 H 1.0000 0 1.008 -8.262789 2.011586 1.501771 + 20 H 1.0000 0 1.008 -7.206931 3.205156 -1.484589 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785323 0.000 0.000 + C 1 2 0 1.392336 60.362 0.000 + C 2 1 3 1.395947 60.101 0.252 + C 2 1 3 4.623742 101.585 188.296 + C 1 2 3 1.409894 61.126 180.258 + C 2 1 3 1.396153 60.130 180.160 + O 6 1 2 2.403845 90.512 180.963 + O 5 2 1 2.444574 52.704 59.335 + O 8 6 1 2.273065 62.241 184.755 + C 8 6 1 1.239505 30.616 184.020 + C 9 5 2 1.224899 29.031 344.436 + O 12 9 5 1.406481 122.811 179.463 + H 10 8 6 0.981805 80.458 181.010 + H 1 2 3 1.083483 178.603 178.509 + H 2 1 3 1.083245 178.461 181.231 + H 3 1 2 1.084381 119.985 179.798 + H 4 2 1 1.084892 119.733 180.054 + H 5 2 1 1.094890 107.073 308.899 + H 5 2 1 1.090028 134.157 91.342 + H 5 2 1 1.093748 82.811 202.630 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263498 0.000 0.000 + C 1 2 0 2.631134 60.362 0.000 + C 2 1 3 2.637958 60.101 0.252 + C 2 1 3 8.737605 101.585 188.296 + C 1 2 3 2.664314 61.126 180.258 + C 2 1 3 2.638347 60.130 180.160 + O 6 1 2 4.542609 90.512 180.963 + O 5 2 1 4.619575 52.704 59.335 + O 8 6 1 4.295470 62.241 184.755 + C 8 6 1 2.342326 30.616 184.020 + C 9 5 2 2.314724 29.031 344.436 + O 12 9 5 2.657865 122.811 179.463 + H 10 8 6 1.855342 80.458 181.010 + H 1 2 3 2.047486 178.603 178.509 + H 2 1 3 2.047037 178.461 181.231 + H 3 1 2 2.049183 119.985 179.798 + H 4 2 1 2.050150 119.733 180.054 + H 5 2 1 2.069042 107.073 308.899 + H 5 2 1 2.059854 134.157 91.342 + H 5 2 1 2.066883 82.811 202.630 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.518e-04 +Time for diagonalization ... 0.140 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.144 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25872 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 25872 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.41 (62.23%) +Average number of basis functions per batch ... 89.18 (67.05%) +Average number of large shells per batch ... 36.15 (71.72%) +Average number of large basis fcns per batch ... 65.46 (73.40%) +Maximum spatial batch extension ... 18.31, 21.21, 25.60 au +Average spatial batch extension ... 3.32, 3.52, 3.94 au + +Time for grid setup = 1.312 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49584918 -648.4958491788 0.000414 0.000414 0.000978 0.000046 + *** Restarting incremental Fock matrix formation *** + 1 -648.49586393 -0.0000147484 0.000137 0.000384 0.000457 0.000023 + 2 -648.49586552 -0.0000015905 0.000126 0.000305 0.000598 0.000018 + 3 -648.49586492 0.0000006004 0.000212 0.000188 0.000360 0.000013 + 4 -648.49586577 -0.0000008531 0.000009 0.000046 0.000045 0.000002 + 5 -648.49586576 0.0000000073 0.000016 0.000027 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97505 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97505 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.62 (56.32%) +Average number of basis functions per batch ... 81.10 (60.97%) +Average number of large shells per batch ... 32.00 (70.15%) +Average number of large basis fcns per batch ... 58.20 (71.77%) +Maximum spatial batch extension ... 17.27, 19.11, 21.25 au +Average spatial batch extension ... 2.27, 2.38, 2.52 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.8 sec) +Change in XC energy ... 0.000244454 +Integrated number of electrons ... 93.999976532 +Previous integrated no of electrons ... 94.003775212 +Total Energy : -648.49562132 Eh -17646.46298 eV + Last Energy change ... -1.0388e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3992e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 43 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495621319392 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000026775 -0.000028710 -0.000013614 + 2 C : 0.000111548 0.000013136 0.000001649 + 3 C : 0.000047144 -0.000094118 0.000031084 + 4 C : -0.000084553 0.000082860 -0.000032105 + 5 C : 0.000032883 -0.000052392 -0.000117348 + 6 C : 0.000106268 0.000136346 -0.000046214 + 7 C : 0.000026988 -0.000223845 0.000118620 + 8 O : 0.000020704 -0.000037650 -0.000002368 + 9 O : 0.000020546 0.000013351 -0.000052179 + 10 O : -0.000103242 0.000025387 -0.000051709 + 11 C : 0.000030181 0.000035745 0.000079228 + 12 C : -0.000077103 0.000016866 0.000299456 + 13 O : -0.000025388 0.000070318 -0.000222913 + 14 H : 0.000015292 -0.000013607 0.000009758 + 15 H : 0.000011374 -0.000000710 -0.000001006 + 16 H : -0.000020996 -0.000014146 0.000010261 + 17 H : 0.000004674 0.000018069 -0.000011516 + 18 H : 0.000029370 -0.000021039 0.000000886 + 19 H : -0.000013134 0.000005089 0.000050264 + 20 H : -0.000006547 -0.000003367 0.000027035 + 21 H : 0.000013339 0.000052411 0.000067725 + +Norm of the cartesian gradient ... 0.000590727 +RMS gradient ... 0.000074425 +MAX gradient ... 0.000299456 + +------- +TIMINGS +------- + +Total SCF gradient time ... 47.318 sec + +One electron gradient .... 0.310 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.913 sec ( 75.9%) +XC gradient .... 10.501 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495621319 Eh +Current gradient norm .... 0.000590727 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999958269 +Lowest eigenvalues of augmented Hessian: + -0.000000867 0.001058893 0.012638509 0.013088223 0.021102712 +Length of the computed step .... 0.009136086 +The final length of the internal step .... 0.009136086 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009473680 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017193905 RMS(Int)= 0.0009473194 + Iter 1: RMS(Cart)= 0.0000024795 RMS(Int)= 0.0000019727 + Iter 2: RMS(Cart)= 0.0000000082 RMS(Int)= 0.0000000051 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000128 0.00000500 YES + RMS gradient 0.00003910 0.00010000 YES + MAX gradient 0.00017652 0.00030000 YES + RMS step 0.00094737 0.00200000 YES + MAX step 0.00417816 0.00400000 NO + .................................................... + Max(Bonds) 0.0004 Max(Angles) 0.03 + Max(Dihed) 0.24 Max(Improp) 0.00 + ----------------------------------------------------------------- + + The energies and gradients are converged + and the convergence on bond distances, angles, dihedrals and impropers + is acceptable. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3923 0.000000 0.0000 1.3924 + 2. B(C 3,C 2) 1.4010 0.000065 -0.0001 1.4009 + 3. B(C 3,C 1) 1.3959 -0.000042 0.0001 1.3961 + 4. B(C 5,C 0) 1.4099 -0.000015 -0.0000 1.4099 + 5. B(C 6,C 5) 1.4094 -0.000102 0.0001 1.4095 + 6. B(C 6,C 1) 1.3962 0.000039 -0.0001 1.3960 + 7. B(C 10,C 5) 1.4787 0.000011 -0.0001 1.4786 + 8. B(C 10,O 9) 1.3803 0.000099 -0.0001 1.3802 + 9. B(C 10,O 7) 1.2395 0.000035 -0.0000 1.2395 + 10. B(C 11,O 8) 1.2249 -0.000059 0.0001 1.2250 + 11. B(C 11,C 4) 1.4967 0.000015 -0.0000 1.4966 + 12. B(O 12,C 11) 1.4065 0.000177 -0.0004 1.4061 + 13. B(O 12,C 6) 1.4095 0.000114 -0.0001 1.4094 + 14. B(H 13,O 9) 0.9818 0.000009 -0.0000 0.9818 + 15. B(H 14,C 0) 1.0835 -0.000001 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 0.000002 -0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 -0.000003 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000001 0.0000 1.0849 + 19. B(H 18,C 4) 1.0949 -0.000010 0.0000 1.0949 + 20. B(H 19,C 4) 1.0900 0.000014 -0.0000 1.0900 + 21. B(H 20,C 4) 1.0937 -0.000004 -0.0000 1.0937 + 22. A(C 5,C 0,H 14) 117.48 0.000019 0.01 117.48 + 23. A(C 2,C 0,C 5) 121.49 -0.000019 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.03 -0.000000 -0.01 121.03 + 25. A(C 3,C 1,C 6) 120.23 0.000023 -0.01 120.22 + 26. A(C 6,C 1,H 15) 118.33 -0.000044 0.02 118.35 + 27. A(C 3,C 1,H 15) 121.44 0.000020 -0.01 121.43 + 28. A(C 3,C 2,H 16) 120.38 -0.000021 0.01 120.39 + 29. A(C 0,C 2,H 16) 119.98 0.000036 -0.01 119.97 + 30. A(C 0,C 2,C 3) 119.64 -0.000015 0.00 119.64 + 31. A(C 1,C 3,H 17) 119.73 0.000034 -0.01 119.73 + 32. A(C 1,C 3,C 2) 119.90 -0.000016 0.00 119.90 + 33. A(C 2,C 3,H 17) 120.37 -0.000017 0.01 120.37 + 34. A(H 18,C 4,H 20) 107.60 0.000044 -0.02 107.58 + 35. A(C 11,C 4,H 20) 110.60 -0.000041 0.02 110.62 + 36. A(H 18,C 4,H 19) 109.83 -0.000022 0.00 109.83 + 37. A(C 11,C 4,H 19) 109.68 0.000003 -0.00 109.68 + 38. A(H 19,C 4,H 20) 110.22 -0.000007 0.02 110.24 + 39. A(C 11,C 4,H 18) 108.87 0.000024 -0.01 108.86 + 40. A(C 0,C 5,C 10) 115.72 0.000046 -0.01 115.71 + 41. A(C 0,C 5,C 6) 117.90 0.000057 -0.02 117.88 + 42. A(C 6,C 5,C 10) 126.38 -0.000103 0.02 126.40 + 43. A(C 5,C 6,O 12) 123.19 0.000084 -0.03 123.16 + 44. A(C 1,C 6,O 12) 115.89 -0.000054 0.01 115.90 + 45. A(C 1,C 6,C 5) 120.84 -0.000031 0.02 120.86 + 46. A(C 10,O 9,H 13) 108.54 -0.000033 0.01 108.55 + 47. A(O 7,C 10,O 9) 120.28 0.000011 -0.00 120.28 + 48. A(C 5,C 10,O 9) 115.60 -0.000026 0.01 115.61 + 49. A(C 5,C 10,O 7) 124.11 0.000015 -0.00 124.11 + 50. A(C 4,C 11,O 12) 109.62 -0.000064 0.02 109.64 + 51. A(C 4,C 11,O 8) 127.57 0.000064 -0.02 127.55 + 52. A(O 8,C 11,O 12) 122.81 0.000001 -0.00 122.81 + 53. A(C 6,O 12,C 11) 120.80 -0.000095 0.03 120.84 + 54. D(C 3,C 2,C 0,H 14) 179.79 0.000001 0.01 179.80 + 55. D(H 16,C 2,C 0,C 5) -179.94 -0.000002 0.01 -179.93 + 56. D(H 16,C 2,C 0,H 14) -0.16 0.000000 0.01 -0.15 + 57. D(C 3,C 2,C 0,C 5) 0.01 -0.000002 0.01 0.03 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000002 0.00 179.97 + 59. D(C 1,C 3,C 2,H 16) -179.55 0.000002 -0.01 -179.56 + 60. D(C 2,C 3,C 1,C 6) -0.34 -0.000001 -0.00 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.15 0.000003 -0.02 0.13 + 62. D(H 17,C 3,C 2,C 0) -179.81 0.000003 -0.02 -179.82 + 63. D(C 2,C 3,C 1,H 15) 179.72 -0.000002 0.00 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.02 -0.000003 0.01 0.03 + 65. D(C 1,C 3,C 2,C 0) 0.50 0.000002 -0.01 0.49 + 66. D(C 6,C 5,C 0,H 14) 179.55 -0.000003 0.00 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.80 -0.000002 0.02 178.82 + 68. D(C 6,C 5,C 0,C 2) -0.67 -0.000001 0.00 -0.67 + 69. D(C 10,C 5,C 0,H 14) -0.99 -0.000004 0.02 -0.96 + 70. D(O 12,C 6,C 5,C 10) -1.98 0.000003 -0.05 -2.03 + 71. D(C 1,C 6,C 5,C 10) -178.58 0.000002 -0.04 -178.61 + 72. D(C 1,C 6,C 5,C 0) 0.83 0.000002 -0.02 0.81 + 73. D(O 12,C 6,C 1,H 15) 2.77 -0.000005 0.02 2.79 + 74. D(O 12,C 6,C 1,C 3) -177.17 -0.000006 0.02 -177.14 + 75. D(O 12,C 6,C 5,C 0) 177.42 0.000002 -0.02 177.40 + 76. D(C 5,C 6,C 1,H 15) 179.61 0.000001 0.01 179.62 + 77. D(C 5,C 6,C 1,C 3) -0.33 -0.000001 0.01 -0.32 + 78. D(O 7,C 10,O 9,H 13) 1.79 0.000014 0.00 1.80 + 79. D(C 5,C 10,O 9,H 13) -179.35 -0.000025 0.04 -179.30 + 80. D(O 9,C 10,C 5,C 6) 5.06 0.000030 0.03 5.09 + 81. D(O 9,C 10,C 5,C 0) -174.35 0.000031 0.01 -174.34 + 82. D(O 7,C 10,C 5,C 6) -176.12 -0.000011 0.07 -176.05 + 83. D(O 7,C 10,C 5,C 0) 4.46 -0.000010 0.05 4.51 + 84. D(O 8,C 11,C 4,H 18) -112.95 0.000009 0.21 -112.74 + 85. D(O 12,C 11,C 4,H 20) -50.50 -0.000040 0.20 -50.30 + 86. D(O 12,C 11,C 4,H 19) -172.28 -0.000007 0.17 -172.11 + 87. D(O 12,C 11,C 4,H 18) 67.53 0.000003 0.17 67.70 + 88. D(O 8,C 11,C 4,H 20) 129.02 -0.000034 0.24 129.26 + 89. D(O 8,C 11,C 4,H 19) 7.24 -0.000001 0.21 7.45 + 90. D(C 6,O 12,C 11,O 8) 7.46 0.000001 -0.02 7.45 + 91. D(C 6,O 12,C 11,C 4) -172.99 0.000007 0.02 -172.97 + 92. D(C 11,O 12,C 6,C 5) 70.59 -0.000016 0.04 70.63 + 93. D(C 11,O 12,C 6,C 1) -112.66 -0.000015 0.03 -112.63 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 13 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089398 -0.161129 0.334511 + C 0.779843 2.113300 -0.598555 + C 2.825604 0.980116 0.027527 + C 2.167571 2.122311 -0.446616 + C -3.653489 0.936782 -0.014917 + C 0.688585 -0.197848 0.179030 + C 0.046232 0.967325 -0.286345 + O 0.636568 -2.460113 0.989782 + O -1.922129 1.086743 1.704117 + O -1.312919 -1.555917 0.249324 + C 0.039141 -1.482498 0.516877 + C -2.261909 1.024640 0.528831 + O -1.339711 1.037623 -0.532545 + H -1.637574 -2.441596 0.521459 + H 2.575622 -1.057875 0.699712 + H 0.245454 2.983940 -0.958836 + H 3.902438 0.980794 0.155289 + H 2.729809 3.017068 -0.692164 + H -3.790773 -0.045312 -0.479146 + H -4.372494 1.067195 0.793867 + H -3.813086 1.693131 -0.788680 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948389 -0.304491 0.632133 + 1 C 6.0000 0 12.011 1.473689 3.993558 -1.131106 + 2 C 6.0000 0 12.011 5.339618 1.852150 0.052019 + 3 C 6.0000 0 12.011 4.096116 4.010587 -0.843982 + 4 C 6.0000 0 12.011 -6.904093 1.770262 -0.028189 + 5 C 6.0000 0 12.011 1.301238 -0.373878 0.338318 + 6 C 6.0000 0 12.011 0.087365 1.827980 -0.541113 + 7 O 8.0000 0 15.999 1.202939 -4.648940 1.870417 + 8 O 8.0000 0 15.999 -3.632296 2.053646 3.220314 + 9 O 8.0000 0 15.999 -2.481058 -2.940257 0.471154 + 10 C 6.0000 0 12.011 0.073965 -2.801515 0.976755 + 11 C 6.0000 0 12.011 -4.274389 1.936290 0.999346 + 12 O 8.0000 0 15.999 -2.531686 1.960824 -1.006365 + 13 H 1.0000 0 1.008 -3.094567 -4.613948 0.985415 + 14 H 1.0000 0 1.008 4.867220 -1.999094 1.322263 + 15 H 1.0000 0 1.008 0.463840 5.638829 -1.811938 + 16 H 1.0000 0 1.008 7.374539 1.853432 0.293453 + 17 H 1.0000 0 1.008 5.158592 5.701432 -1.308000 + 18 H 1.0000 0 1.008 -7.163523 -0.085626 -0.905454 + 19 H 1.0000 0 1.008 -8.262816 2.016706 1.500192 + 20 H 1.0000 0 1.008 -7.205688 3.199553 -1.490390 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785422 0.000 0.000 + C 1 2 0 1.392365 60.360 0.000 + C 2 1 3 1.396050 60.097 0.246 + C 2 1 3 4.623771 101.580 188.261 + C 1 2 3 1.409893 61.132 180.263 + C 2 1 3 1.396037 60.123 180.147 + O 6 1 2 2.403720 90.505 181.012 + O 5 2 1 2.444417 52.702 59.387 + O 8 6 1 2.272960 62.244 184.773 + C 8 6 1 1.239472 30.618 184.064 + C 9 5 2 1.224992 29.039 344.466 + O 12 9 5 1.406108 122.808 179.507 + H 10 8 6 0.981777 80.471 181.039 + H 1 2 3 1.083484 178.614 178.353 + H 2 1 3 1.083230 178.476 181.349 + H 3 1 2 1.084387 119.973 179.805 + H 4 2 1 1.084894 119.725 180.065 + H 5 2 1 1.094926 107.153 309.121 + H 5 2 1 1.090004 134.082 91.598 + H 5 2 1 1.093729 82.799 202.885 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263684 0.000 0.000 + C 1 2 0 2.631188 60.360 0.000 + C 2 1 3 2.638153 60.097 0.246 + C 2 1 3 8.737660 101.580 188.261 + C 1 2 3 2.664311 61.132 180.263 + C 2 1 3 2.638127 60.123 180.147 + O 6 1 2 4.542373 90.505 181.012 + O 5 2 1 4.619279 52.702 59.387 + O 8 6 1 4.295273 62.244 184.773 + C 8 6 1 2.342262 30.618 184.064 + C 9 5 2 2.314899 29.039 344.466 + O 12 9 5 2.657158 122.808 179.507 + H 10 8 6 1.855289 80.471 181.039 + H 1 2 3 2.047488 178.614 178.353 + H 2 1 3 2.047008 178.476 181.349 + H 3 1 2 2.049194 119.973 179.805 + H 4 2 1 2.050152 119.725 180.065 + H 5 2 1 2.069111 107.153 309.121 + H 5 2 1 2.059809 134.082 91.598 + H 5 2 1 2.066848 82.799 202.885 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 778.8101942097 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.518e-04 +Time for diagonalization ... 0.073 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.078 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25871 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25871 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.39 (62.21%) +Average number of basis functions per batch ... 89.14 (67.02%) +Average number of large shells per batch ... 36.16 (71.77%) +Average number of large basis fcns per batch ... 65.48 (73.45%) +Maximum spatial batch extension ... 18.31, 21.22, 25.60 au +Average spatial batch extension ... 3.33, 3.54, 3.94 au + +Time for grid setup = 0.894 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49585664 -648.4958566398 0.000204 0.000204 0.000588 0.000021 + *** Restarting incremental Fock matrix formation *** + 1 -648.49585978 -0.0000031401 0.000076 0.000166 0.000291 0.000012 + 2 -648.49585998 -0.0000002048 0.000133 0.000188 0.000316 0.000010 + 3 -648.49586007 -0.0000000842 0.000067 0.000067 0.000148 0.000006 + 4 -648.49586019 -0.0000001210 0.000008 0.000027 0.000060 0.000002 + 5 -648.49586018 0.0000000055 0.000018 0.000024 0.000040 0.000001 + 6 -648.49586019 -0.0000000087 0.000004 0.000010 0.000014 0.000001 + 7 -648.49586019 0.0000000013 0.000006 0.000006 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97509 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97509 +Total number of batches ... 1535 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.61 (56.31%) +Average number of basis functions per batch ... 81.10 (60.98%) +Average number of large shells per batch ... 32.02 (70.19%) +Average number of large basis fcns per batch ... 58.24 (71.81%) +Maximum spatial batch extension ... 16.83, 19.10, 23.06 au +Average spatial batch extension ... 2.28, 2.40, 2.56 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000238847 +Integrated number of electrons ... 93.999975734 +Previous integrated no of electrons ... 94.003739321 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -648.49562135 Eh -17646.46299 eV + +Components: +Nuclear Repulsion : 778.81019421 Eh 21192.50279 eV +Electronic Energy : -1427.30581556 Eh -38838.96578 eV + +One Electron Energy: -2428.94326171 Eh -66094.90635 eV +Two Electron Energy: 1001.63744615 Eh 27255.94058 eV + +Virial components: +Potential Energy : -1293.35668603 Eh -35194.02466 eV +Kinetic Energy : 644.86106469 Eh 17547.56167 eV +Virial Ratio : 2.00563619 + + +DFT components: +N(Alpha) : 46.999987867105 electrons +N(Beta) : 46.999987867105 electrons +N(Total) : 93.999975734209 electrons +E(X) : -65.497898560683 Eh +E(C) : -4.177838879710 Eh +E(XC) : -69.675737440393 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3225e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2192e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.6380e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 4.5662e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1256e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.201643 -522.5033 + 1 2.0000 -19.199307 -522.4397 + 2 2.0000 -19.151641 -521.1426 + 3 2.0000 -19.150684 -521.1166 + 4 2.0000 -10.341225 -281.3990 + 5 2.0000 -10.337413 -281.2953 + 6 2.0000 -10.276154 -279.6284 + 7 2.0000 -10.225745 -278.2567 + 8 2.0000 -10.213701 -277.9289 + 9 2.0000 -10.209668 -277.8192 + 10 2.0000 -10.207737 -277.7667 + 11 2.0000 -10.205468 -277.7049 + 12 2.0000 -10.198573 -277.5173 + 13 2.0000 -1.123423 -30.5699 + 14 2.0000 -1.114141 -30.3173 + 15 2.0000 -1.040192 -28.3051 + 16 2.0000 -1.030297 -28.0358 + 17 2.0000 -0.882217 -24.0063 + 18 2.0000 -0.792087 -21.5538 + 19 2.0000 -0.786236 -21.3946 + 20 2.0000 -0.751394 -20.4465 + 21 2.0000 -0.683843 -18.6083 + 22 2.0000 -0.647223 -17.6118 + 23 2.0000 -0.613992 -16.7076 + 24 2.0000 -0.591530 -16.0964 + 25 2.0000 -0.532034 -14.4774 + 26 2.0000 -0.510130 -13.8813 + 27 2.0000 -0.499064 -13.5802 + 28 2.0000 -0.486432 -13.2365 + 29 2.0000 -0.473145 -12.8749 + 30 2.0000 -0.471076 -12.8186 + 31 2.0000 -0.460351 -12.5268 + 32 2.0000 -0.453482 -12.3399 + 33 2.0000 -0.450255 -12.2521 + 34 2.0000 -0.418360 -11.3842 + 35 2.0000 -0.409007 -11.1296 + 36 2.0000 -0.403983 -10.9929 + 37 2.0000 -0.393345 -10.7035 + 38 2.0000 -0.383672 -10.4403 + 39 2.0000 -0.369170 -10.0456 + 40 2.0000 -0.363862 -9.9012 + 41 2.0000 -0.325273 -8.8511 + 42 2.0000 -0.314444 -8.5565 + 43 2.0000 -0.288564 -7.8522 + 44 2.0000 -0.284788 -7.7495 + 45 2.0000 -0.273168 -7.4333 + 46 2.0000 -0.260530 -7.0894 + 47 0.0000 -0.064412 -1.7527 + 48 0.0000 -0.020284 -0.5520 + 49 0.0000 -0.004796 -0.1305 + 50 0.0000 0.039128 1.0647 + 51 0.0000 0.059182 1.6104 + 52 0.0000 0.084663 2.3038 + 53 0.0000 0.111376 3.0307 + 54 0.0000 0.128729 3.5029 + 55 0.0000 0.140713 3.8290 + 56 0.0000 0.150967 4.1080 + 57 0.0000 0.158419 4.3108 + 58 0.0000 0.167268 4.5516 + 59 0.0000 0.172770 4.7013 + 60 0.0000 0.183585 4.9956 + 61 0.0000 0.214401 5.8342 + 62 0.0000 0.227779 6.1982 + 63 0.0000 0.240784 6.5521 + 64 0.0000 0.268932 7.3180 + 65 0.0000 0.280341 7.6285 + 66 0.0000 0.311687 8.4814 + 67 0.0000 0.315092 8.5741 + 68 0.0000 0.337098 9.1729 + 69 0.0000 0.359455 9.7813 + 70 0.0000 0.394259 10.7283 + 71 0.0000 0.491955 13.3868 + 72 0.0000 0.498586 13.5672 + 73 0.0000 0.511688 13.9238 + 74 0.0000 0.532830 14.4990 + 75 0.0000 0.534455 14.5433 + 76 0.0000 0.542144 14.7525 + 77 0.0000 0.564934 15.3726 + 78 0.0000 0.573662 15.6101 + 79 0.0000 0.581897 15.8342 + 80 0.0000 0.586440 15.9578 + 81 0.0000 0.599901 16.3241 + 82 0.0000 0.618126 16.8201 + 83 0.0000 0.621419 16.9097 + 84 0.0000 0.629438 17.1279 + 85 0.0000 0.634259 17.2591 + 86 0.0000 0.643834 17.5196 + 87 0.0000 0.648533 17.6475 + 88 0.0000 0.661966 18.0130 + 89 0.0000 0.674063 18.3422 + 90 0.0000 0.687973 18.7207 + 91 0.0000 0.713954 19.4277 + 92 0.0000 0.748696 20.3731 + 93 0.0000 0.780131 21.2285 + 94 0.0000 0.810206 22.0468 + 95 0.0000 0.813083 22.1251 + 96 0.0000 0.826481 22.4897 + 97 0.0000 0.854345 23.2479 + 98 0.0000 0.860493 23.4152 + 99 0.0000 0.874510 23.7966 + 100 0.0000 0.883810 24.0497 + 101 0.0000 0.903527 24.5862 + 102 0.0000 0.919511 25.0212 + 103 0.0000 0.931980 25.3605 + 104 0.0000 0.947894 25.7935 + 105 0.0000 0.953354 25.9421 + 106 0.0000 0.961538 26.1648 + 107 0.0000 0.984137 26.7797 + 108 0.0000 0.986867 26.8540 + 109 0.0000 1.016658 27.6647 + 110 0.0000 1.032993 28.1092 + 111 0.0000 1.037375 28.2284 + 112 0.0000 1.050853 28.5952 + 113 0.0000 1.090228 29.6666 + 114 0.0000 1.110792 30.2262 + 115 0.0000 1.119466 30.4622 + 116 0.0000 1.156770 31.4773 + 117 0.0000 1.159972 31.5644 + 118 0.0000 1.201041 32.6820 + 119 0.0000 1.207508 32.8580 + 120 0.0000 1.260212 34.2921 + 121 0.0000 1.292341 35.1664 + 122 0.0000 1.324682 36.0464 + 123 0.0000 1.421615 38.6841 + 124 0.0000 1.445204 39.3260 + 125 0.0000 1.484426 40.3933 + 126 0.0000 1.503752 40.9192 + 127 0.0000 1.584667 43.1210 + 128 0.0000 1.776930 48.3527 + 129 0.0000 1.826657 49.7059 + 130 0.0000 1.908692 51.9382 + 131 0.0000 2.063647 56.1547 + 132 0.0000 2.104373 57.2629 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160615 + 1 C : -0.115191 + 2 C : -0.116593 + 3 C : -0.118584 + 4 C : -0.457562 + 5 C : 0.118366 + 6 C : 0.259113 + 7 O : -0.408464 + 8 O : -0.398392 + 9 O : -0.568444 + 10 C : 0.435918 + 11 C : 0.533841 + 12 O : -0.552474 + 13 H : 0.391288 + 14 H : 0.178999 + 15 H : 0.147923 + 16 H : 0.144738 + 17 H : 0.143076 + 18 H : 0.190029 + 19 H : 0.174635 + 20 H : 0.178391 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.230416 s : 3.230416 + pz : 0.951560 p : 2.930199 + px : 0.965926 + py : 1.012714 + 1 C s : 3.199076 s : 3.199076 + pz : 1.016003 p : 2.916115 + px : 0.931458 + py : 0.968653 + 2 C s : 3.195174 s : 3.195174 + pz : 0.992248 p : 2.921419 + px : 1.010756 + py : 0.918414 + 3 C s : 3.208828 s : 3.208828 + pz : 0.962129 p : 2.909755 + px : 0.953440 + py : 0.994187 + 4 C s : 3.339439 s : 3.339439 + pz : 1.076716 p : 3.118123 + px : 0.936884 + py : 1.104523 + 5 C s : 3.138369 s : 3.138369 + pz : 1.034104 p : 2.743265 + px : 0.870419 + py : 0.838742 + 6 C s : 3.139918 s : 3.139918 + pz : 0.977854 p : 2.600969 + px : 0.622258 + py : 1.000858 + 7 O s : 3.944646 s : 3.944646 + pz : 1.400578 p : 4.463817 + px : 1.630241 + py : 1.432999 + 8 O s : 3.954392 s : 3.954392 + pz : 1.335319 p : 4.444000 + px : 1.719958 + py : 1.388723 + 9 O s : 3.918971 s : 3.918971 + pz : 1.779236 p : 4.649473 + px : 1.376154 + py : 1.494083 + 10 C s : 2.973756 s : 2.973756 + pz : 0.848765 p : 2.590326 + px : 0.757855 + py : 0.983706 + 11 C s : 3.014661 s : 3.014661 + pz : 0.731559 p : 2.451498 + px : 0.905336 + py : 0.814603 + 12 O s : 3.935883 s : 3.935883 + pz : 1.581559 p : 4.616591 + px : 1.261757 + py : 1.773275 + 13 H s : 0.608712 s : 0.608712 + 14 H s : 0.821001 s : 0.821001 + 15 H s : 0.852077 s : 0.852077 + 16 H s : 0.855262 s : 0.855262 + 17 H s : 0.856924 s : 0.856924 + 18 H s : 0.809971 s : 0.809971 + 19 H s : 0.825365 s : 0.825365 + 20 H s : 0.821609 s : 0.821609 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070293 + 1 C : -0.123620 + 2 C : -0.116513 + 3 C : -0.084806 + 4 C : -0.342516 + 5 C : -0.085541 + 6 C : 0.145911 + 7 O : -0.292994 + 8 O : -0.264620 + 9 O : -0.332434 + 10 C : 0.258175 + 11 C : 0.277522 + 12 O : -0.235190 + 13 H : 0.307898 + 14 H : 0.144428 + 15 H : 0.134438 + 16 H : 0.126348 + 17 H : 0.126052 + 18 H : 0.148907 + 19 H : 0.136515 + 20 H : 0.142332 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.944432 s : 2.944432 + pz : 0.966989 p : 3.125860 + px : 1.064250 + py : 1.094622 + 1 C s : 2.945219 s : 2.945219 + pz : 1.026452 p : 3.178401 + px : 1.081852 + py : 1.070096 + 2 C s : 2.940062 s : 2.940062 + pz : 1.011837 p : 3.176452 + px : 1.097417 + py : 1.067198 + 3 C s : 2.945555 s : 2.945555 + pz : 0.976314 p : 3.139250 + px : 1.080717 + py : 1.082219 + 4 C s : 2.995064 s : 2.995064 + pz : 1.137849 p : 3.347452 + px : 1.060949 + py : 1.148654 + 5 C s : 2.914755 s : 2.914755 + pz : 1.053920 p : 3.170786 + px : 1.076568 + py : 1.040299 + 6 C s : 2.898312 s : 2.898312 + pz : 1.000779 p : 2.955777 + px : 0.862359 + py : 1.092639 + 7 O s : 3.640947 s : 3.640947 + pz : 1.426054 p : 4.652047 + px : 1.705852 + py : 1.520141 + 8 O s : 3.635704 s : 3.635704 + pz : 1.454172 p : 4.628916 + px : 1.778624 + py : 1.396120 + 9 O s : 3.590997 s : 3.590997 + pz : 1.782783 p : 4.741436 + px : 1.426177 + py : 1.532477 + 10 C s : 2.900725 s : 2.900725 + pz : 0.874719 p : 2.841100 + px : 0.920322 + py : 1.046058 + 11 C s : 2.918512 s : 2.918512 + pz : 0.982978 p : 2.803965 + px : 0.999980 + py : 0.821008 + 12 O s : 3.541557 s : 3.541557 + pz : 1.619785 p : 4.693634 + px : 1.293822 + py : 1.780027 + 13 H s : 0.692102 s : 0.692102 + 14 H s : 0.855572 s : 0.855572 + 15 H s : 0.865562 s : 0.865562 + 16 H s : 0.873652 s : 0.873652 + 17 H s : 0.873948 s : 0.873948 + 18 H s : 0.851093 s : 0.851093 + 19 H s : 0.863485 s : 0.863485 + 20 H s : 0.857668 s : 0.857668 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1606 6.0000 -0.1606 3.8926 3.8926 0.0000 + 1 C 6.1152 6.0000 -0.1152 3.8656 3.8656 0.0000 + 2 C 6.1166 6.0000 -0.1166 3.8616 3.8616 -0.0000 + 3 C 6.1186 6.0000 -0.1186 3.8862 3.8862 -0.0000 + 4 C 6.4576 6.0000 -0.4576 3.7285 3.7285 -0.0000 + 5 C 5.8816 6.0000 0.1184 3.6886 3.6886 0.0000 + 6 C 5.7409 6.0000 0.2591 3.7692 3.7692 -0.0000 + 7 O 8.4085 8.0000 -0.4085 2.0422 2.0422 -0.0000 + 8 O 8.3984 8.0000 -0.3984 2.0465 2.0465 -0.0000 + 9 O 8.5684 8.0000 -0.5684 1.8139 1.8139 -0.0000 + 10 C 5.5641 6.0000 0.4359 3.8498 3.8498 -0.0000 + 11 C 5.4662 6.0000 0.5338 3.7883 3.7883 -0.0000 + 12 O 8.5525 8.0000 -0.5525 1.7762 1.7762 -0.0000 + 13 H 0.6087 1.0000 0.3913 0.8322 0.8322 -0.0000 + 14 H 0.8210 1.0000 0.1790 0.9436 0.9436 0.0000 + 15 H 0.8521 1.0000 0.1479 0.9434 0.9434 -0.0000 + 16 H 0.8553 1.0000 0.1447 0.9412 0.9412 -0.0000 + 17 H 0.8569 1.0000 0.1431 0.9410 0.9410 -0.0000 + 18 H 0.8100 1.0000 0.1900 0.9319 0.9319 -0.0000 + 19 H 0.8254 1.0000 0.1746 0.9358 0.9358 -0.0000 + 20 H 0.8216 1.0000 0.1784 0.9329 0.9329 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4414 B( 0-C , 5-C ) : 1.3678 B( 0-C , 14-H ) : 0.9100 +B( 1-C , 3-C ) : 1.4308 B( 1-C , 6-C ) : 1.4193 B( 1-C , 15-H ) : 0.9215 +B( 2-C , 3-C ) : 1.4168 B( 2-C , 16-H ) : 0.9306 B( 3-C , 17-H ) : 0.9284 +B( 4-C , 11-C ) : 0.9469 B( 4-C , 18-H ) : 0.9269 B( 4-C , 19-H ) : 0.9416 +B( 4-C , 20-H ) : 0.9296 B( 5-C , 6-C ) : 1.3118 B( 5-C , 10-C ) : 0.9401 +B( 6-C , 12-O ) : 0.8246 B( 7-O , 10-C ) : 1.8610 B( 8-O , 11-C ) : 1.9218 +B( 9-O , 10-C ) : 0.9670 B( 9-O , 13-H ) : 0.7735 B( 11-C , 12-O ) : 0.8644 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 51 sec + +Total time .... 51.193 sec +Sum of individual times .... 51.085 sec ( 99.8%) + +Fock matrix formation .... 46.439 sec ( 90.7%) + Coulomb formation .... 40.633 sec ( 87.5% of F) + XC integration .... 5.651 sec ( 12.2% of F) + Basis function eval. .... 2.659 sec ( 47.0% of XC) + Density eval. .... 1.212 sec ( 21.4% of XC) + XC-Functional eval. .... 0.533 sec ( 9.4% of XC) + XC-Potential eval. .... 0.956 sec ( 16.9% of XC) +Diagonalization .... 0.016 sec ( 0.0%) +Density matrix formation .... 0.006 sec ( 0.0%) +Population analysis .... 0.114 sec ( 0.2%) +Initial guess .... 0.027 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.025 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.062 sec ( 0.1%) +Grid generation .... 4.419 sec ( 8.6%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495621346649 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw +Electron density file ... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.27188 -3.07854 1.47426 +Nuclear contribution : -2.51221 3.61596 -2.37552 + ----------------------------------------- +Total Dipole Moment : -0.24033 0.53741 -0.90127 + ----------------------------------------- +Magnitude (a.u.) : 1.07650 +Magnitude (Debye) : 2.73625 + + +Timings for individual modules: + +Sum of individual times ... 1583.988 sec (= 26.400 min) +GTO integral calculation ... 17.768 sec (= 0.296 min) 1.1 % +SCF iterations ... 929.559 sec (= 15.493 min) 58.7 % +SCF Gradient evaluation ... 615.181 sec (= 10.253 min) 38.8 % +Geometry relaxation ... 21.481 sec (= 0.358 min) 1.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 26 minutes 32 seconds 11 msec diff --git a/kml-orca-2.9.1/hf/aspirin.xyz b/kml-orca-2.9.1/hf/aspirin.xyz new file mode 100644 index 0000000..13a83fb --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin.xyz @@ -0,0 +1,23 @@ +21 + +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +O -1.36167 0.82832 -0.65825 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-orca-2.9.1/hf/aspirin_hf.inp b/kml-orca-2.9.1/hf/aspirin_hf.inp new file mode 100644 index 0000000..0b44e5b --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin_hf.inp @@ -0,0 +1,3 @@ +! rhf 6-31g opt + +* xyzfile 0 1 aspirin.xyz * \ No newline at end of file diff --git a/kml-orca-2.9.1/hf/aspirin_hf.inp.orc b/kml-orca-2.9.1/hf/aspirin_hf.inp.orc new file mode 100644 index 0000000..c54ded9 --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin_hf.inp.orc @@ -0,0 +1,5925 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ###################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Bioinorganic Chemistry # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ###################################################### + + + Program Version 2.9.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX + Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods + Simone Kossmann : Meta GGA functionals, improved MP2 methods + Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CI + Christoph Riplinger : Improved optimizer, TS searches, QM/MM + Barbara Sandhoefer : DKH, picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF and multireference perturbation theory + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several collegues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme : VdW corrections, initial TS optimization + and many helpful discussions + Ed Valeev : LibInt (2-el integral package), F12 methods + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + +Your calculation utilizes the basis: 6-31G +Cite in your paper: +H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. + Pople, J. Chem. Phys. 62, 2921 (1975). +Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, + D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. + (accepted, 1998) +Note: He and Ne are unpublished basis sets taken from the Gaussian program + + + +***************************************** +The coordinations will be read from file: aspirin.xyz +***************************************** + + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + +WARNING: Gradients are needed + ===> : forcing at least TightSCF + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.inp +| 1> ! rhf 6-31g opt +| 2> +| 3> * xyzfile 0 1 aspirin.xyz ** ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Redundant Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.141e-02 +Small eigenvalue found = 1.718e-02 +The first mode is .... 36 +The number of degrees of freedom .... 57 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.606025 + 2. B(C 3,C 2) 1.3933 0.617358 + 3. B(C 3,C 1) 1.3936 0.616603 + 4. B(C 5,C 0) 1.4051 0.591045 + 5. B(C 6,C 5) 1.4013 0.599360 + 6. B(C 6,C 1) 1.4006 0.601017 + 7. B(C 10,C 5) 1.4850 0.440740 + 8. B(C 10,O 9) 1.3438 0.663063 + 9. B(C 10,O 7) 1.2189 1.049304 + 10. B(C 11,O 8) 1.2241 1.029502 + 11. B(C 11,C 4) 1.4993 0.418150 + 12. B(O 12,C 11) 1.3900 0.559592 + 13. B(O 12,C 6) 1.3969 0.545512 + 14. B(H 13,O 9) 0.9806 0.482016 + 15. B(H 14,C 0) 1.0893 0.361000 + 16. B(H 15,C 1) 1.0865 0.364742 + 17. B(H 16,C 2) 1.0875 0.363477 + 18. B(H 17,C 3) 1.0871 0.363915 + 19. B(H 18,C 4) 1.0929 0.356274 + 20. B(H 19,C 4) 1.0945 0.354162 + 21. B(H 20,C 4) 1.0924 0.356901 + 22. A(C 5,C 0,H 14) 120.1951 0.350215 + 23. A(C 2,C 0,C 5) 120.8334 0.428594 + 24. A(C 2,C 0,H 14) 118.9714 0.351699 + 25. A(C 3,C 1,C 6) 119.9059 0.431220 + 26. A(C 6,C 1,H 15) 120.2616 0.351819 + 27. A(C 3,C 1,H 15) 119.8309 0.353346 + 28. A(C 3,C 2,H 16) 120.0625 0.353212 + 29. A(C 0,C 2,H 16) 119.8610 0.352106 + 30. A(C 0,C 2,C 3) 120.0764 0.431958 + 31. A(C 1,C 3,H 17) 120.0596 0.353210 + 32. A(C 1,C 3,C 2) 119.8955 0.433304 + 33. A(C 2,C 3,H 17) 120.0447 0.353284 + 34. A(H 18,C 4,H 20) 110.6839 0.289946 + 35. A(C 11,C 4,H 20) 109.8520 0.329913 + 36. A(H 18,C 4,H 19) 108.4653 0.289596 + 37. A(C 11,C 4,H 19) 109.2973 0.329493 + 38. A(H 19,C 4,H 20) 108.6176 0.289676 + 39. A(C 11,C 4,H 18) 109.8880 0.329817 + 40. A(C 0,C 5,C 10) 116.5242 0.404977 + 41. A(C 0,C 5,C 6) 118.2971 0.427745 + 42. A(C 6,C 5,C 10) 125.1773 0.405978 + 43. A(C 5,C 6,O 12) 122.6968 0.418917 + 44. A(C 1,C 6,O 12) 116.2790 0.419123 + 45. A(C 1,C 6,C 5) 120.9736 0.429030 + 46. A(C 10,O 9,H 13) 103.1438 0.369568 + 47. A(O 7,C 10,O 9) 119.9950 0.477192 + 48. A(C 5,C 10,O 9) 114.9806 0.410639 + 49. A(C 5,C 10,O 7) 125.0199 0.445853 + 50. A(C 4,C 11,O 12) 108.7588 0.394858 + 51. A(C 4,C 11,O 8) 124.3447 0.440111 + 52. A(O 8,C 11,O 12) 126.8950 0.460960 + 53. A(C 6,O 12,C 11) 112.5226 0.411157 + 54. D(C 3,C 2,C 0,H 14) 179.6708 0.025346 + 55. D(H 16,C 2,C 0,C 5) 179.8946 0.025346 + 56. D(H 16,C 2,C 0,H 14) -0.2494 0.025346 + 57. D(C 3,C 2,C 0,C 5) -0.1851 0.025346 + 58. D(H 17,C 3,C 1,C 6) -179.3606 0.026291 + 59. D(C 1,C 3,C 2,H 16) -179.7545 0.026360 + 60. D(C 2,C 3,C 1,C 6) 0.4889 0.026291 + 61. D(H 17,C 3,C 2,H 16) 0.0951 0.026360 + 62. D(H 17,C 3,C 2,C 0) -179.8251 0.026360 + 63. D(C 2,C 3,C 1,H 15) -179.9829 0.026291 + 64. D(H 17,C 3,C 1,H 15) 0.1676 0.026291 + 65. D(C 1,C 3,C 2,C 0) 0.3254 0.026360 + 66. D(C 6,C 5,C 0,H 14) 179.3884 0.024045 + 67. D(C 10,C 5,C 0,C 2) 178.8366 0.024045 + 68. D(C 6,C 5,C 0,C 2) -0.7574 0.024045 + 69. D(C 10,C 5,C 0,H 14) -1.0177 0.024045 + 70. D(O 12,C 6,C 5,C 10) -0.6580 0.024762 + 71. D(C 1,C 6,C 5,C 10) -177.9733 0.024762 + 72. D(C 1,C 6,C 5,C 0) 1.5823 0.024762 + 73. D(O 12,C 6,C 1,H 15) 1.5268 0.024906 + 74. D(O 12,C 6,C 1,C 3) -178.9471 0.024906 + 75. D(O 12,C 6,C 5,C 0) 178.8976 0.024762 + 76. D(C 5,C 6,C 1,H 15) 179.0072 0.024906 + 77. D(C 5,C 6,C 1,C 3) -1.4666 0.024906 + 78. D(O 7,C 10,O 9,H 13) 0.5890 0.032601 + 79. D(C 5,C 10,O 9,H 13) 179.8629 0.032601 + 80. D(O 9,C 10,C 5,C 6) 3.2840 0.013253 + 81. D(O 9,C 10,C 5,C 0) -176.2786 0.013253 + 82. D(O 7,C 10,C 5,C 6) -177.4838 0.013253 + 83. D(O 7,C 10,C 5,C 0) 2.9536 0.013253 + 84. D(O 8,C 11,C 4,H 18) -120.5464 0.012933 + 85. D(O 12,C 11,C 4,H 20) -62.1225 0.012933 + 86. D(O 12,C 11,C 4,H 19) 178.7967 0.012933 + 87. D(O 12,C 11,C 4,H 18) 59.8802 0.012933 + 88. D(O 8,C 11,C 4,H 20) 117.4510 0.012933 + 89. D(O 8,C 11,C 4,H 19) -1.6299 0.012933 + 90. D(C 6,O 12,C 11,O 8) 2.8520 0.022686 + 91. D(C 6,O 12,C 11,C 4) -177.5884 0.022686 + 92. D(C 11,O 12,C 6,C 5) 86.3237 0.021507 + 93. D(C 11,O 12,C 6,C 1) -96.2434 0.021507 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 93 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.056390 -0.165430 0.397270 + C 0.688900 2.028540 -0.648160 + C 2.740710 1.023270 0.125330 + C 2.057340 2.117820 -0.400160 + C -3.593960 1.032090 0.045890 + C 0.677380 -0.275070 0.150970 + C 0.002740 0.842340 -0.358870 + O 0.632930 -2.545260 0.933600 + O -1.764520 1.432520 1.565710 + O -1.248940 -1.684110 0.129750 + C 0.052780 -1.588810 0.449580 + C -2.151990 1.128410 0.445130 + O -1.361670 0.828320 -0.658250 + H -1.476520 -2.601110 0.392320 + H 2.609480 -1.011730 0.802840 + H 0.157080 2.882660 -1.058230 + H 3.807770 1.091260 0.323640 + H 2.590440 3.040810 -0.614050 + H -3.816400 0.020490 -0.302870 + H -4.224800 1.245910 0.914400 + H -3.812960 1.765760 -0.733320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.886014 -0.312617 0.750732 + 1 C 6.0000 0 12.011 1.301832 3.833385 -1.224845 + 2 C 6.0000 0 12.011 5.179191 1.933700 0.236839 + 3 C 6.0000 0 12.011 3.887809 4.002100 -0.756193 + 4 C 6.0000 0 12.011 -6.791600 1.950367 0.086720 + 5 C 6.0000 0 12.011 1.280063 -0.519807 0.285292 + 6 C 6.0000 0 12.011 0.005178 1.591792 -0.678166 + 7 O 8.0000 0 15.999 1.196064 -4.809844 1.764248 + 8 O 8.0000 0 15.999 -3.334460 2.707070 2.958763 + 9 O 8.0000 0 15.999 -2.360155 -3.182507 0.245192 + 10 C 6.0000 0 12.011 0.099740 -3.002416 0.849583 + 11 C 6.0000 0 12.011 -4.066672 2.132386 0.841174 + 12 O 8.0000 0 15.999 -2.573183 1.565298 -1.243912 + 13 H 1.0000 0 1.008 -2.790218 -4.915386 0.741377 + 14 H 1.0000 0 1.008 4.931203 -1.911893 1.517148 + 15 H 1.0000 0 1.008 0.296838 5.447438 -1.999765 + 16 H 1.0000 0 1.008 7.195642 2.062183 0.611591 + 17 H 1.0000 0 1.008 4.895222 5.746298 -1.160386 + 18 H 1.0000 0 1.008 -7.211951 0.038720 -0.572341 + 19 H 1.0000 0 1.008 -7.983715 2.354429 1.727966 + 20 H 1.0000 0 1.008 -7.205450 3.336803 -1.385774 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788630 0.000 0.000 + C 1 2 0 1.398304 59.885 0.000 + C 3 1 2 1.393260 120.076 359.837 + C 2 1 3 4.451686 103.723 195.319 + C 1 2 3 1.405117 60.949 179.978 + C 2 1 3 1.400562 59.766 180.816 + O 6 1 2 2.401718 91.994 180.042 + O 5 2 1 2.411856 48.035 63.797 + O 8 6 1 2.220178 62.035 183.121 + C 8 6 1 1.218871 30.422 182.644 + C 9 5 2 1.224057 30.882 339.065 + O 12 9 5 1.390003 126.895 179.495 + H 10 8 6 0.980625 74.755 180.134 + H 1 2 3 1.089321 178.847 352.755 + H 2 1 3 1.086513 179.842 80.621 + H 3 1 2 1.087459 119.861 179.917 + H 4 3 1 1.087132 120.045 180.175 + H 5 2 1 1.092908 110.686 310.695 + H 5 2 1 1.094526 129.382 89.110 + H 5 2 1 1.092429 86.063 200.057 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.269747 0.000 0.000 + C 1 2 0 2.642411 59.885 0.000 + C 3 1 2 2.632880 120.076 359.837 + C 2 1 3 8.412467 103.723 195.319 + C 1 2 3 2.655286 60.949 179.978 + C 2 1 3 2.646679 59.766 180.816 + O 6 1 2 4.538589 91.994 180.042 + O 5 2 1 4.557747 48.035 63.797 + O 8 6 1 4.195528 62.035 183.121 + C 8 6 1 2.303332 30.422 182.644 + C 9 5 2 2.313132 30.882 339.065 + O 12 9 5 2.626724 126.895 179.495 + H 10 8 6 1.853112 74.755 180.134 + H 1 2 3 2.058518 178.847 352.755 + H 2 1 3 2.053212 179.842 80.621 + H 3 1 2 2.054999 119.861 179.917 + H 4 3 1 2.054381 120.045 180.175 + H 5 2 1 2.065297 110.686 310.695 + H 5 2 1 2.068355 129.382 89.110 + H 5 2 1 2.064391 86.063 200.057 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 782.6611615805 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.374e-04 +Time for diagonalization ... 0.029 sec +Time for construction of square roots ... 0.010 sec +Total time needed ... 0.040 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.1 sec) +# of grid points (after weights+screening) ... 25848 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25848 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.68 (62.56%) +Average number of basis functions per batch ... 89.64 (67.40%) +Average number of large shells per batch ... 36.34 (71.71%) +Average number of large basis fcns per batch ... 65.84 (73.45%) +Maximum spatial batch extension ... 17.55, 19.49, 25.60 au +Average spatial batch extension ... 3.29, 3.47, 3.93 au + +Time for grid setup = 0.915 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 1.6 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.8 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.2284053055 0.000000000000 0.06871701 0.00337233 0.2588247 0.7000 + 1 -644.3851640069 -0.156758701367 0.04898581 0.00251184 0.1540621 0.7000 + ***Turning on DIIS*** + 2 -644.4756175307 -0.090453523809 0.09413214 0.00539826 0.0845625 0.0000 + 3 -643.8745100908 0.601107439909 0.03502404 0.00164944 0.0576405 0.0000 + 4 -644.6534606362 -0.778950545421 0.01052928 0.00046270 0.0114007 0.0000 + 5 -644.6718889534 -0.018428317141 0.00525115 0.00027752 0.0062575 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -644.64545219 0.0264367636 0.002779 0.002779 0.003313 0.000170 + *** Restarting incremental Fock matrix formation *** + 7 -644.66117659 -0.0157243976 0.000936 0.001480 0.001412 0.000066 + 8 -644.66119543 -0.0000188402 0.000512 0.001934 0.001719 0.000088 + 9 -644.66120296 -0.0000075373 0.000173 0.000206 0.000316 0.000013 + 10 -644.66120354 -0.0000005723 0.000033 0.000048 0.000082 0.000004 + 11 -644.66120360 -0.0000000594 0.000012 0.000023 0.000048 0.000002 + 12 -644.66120361 -0.0000000112 0.000006 0.000015 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -644.66120361 Eh -17542.12317 eV + +Components: +Nuclear Repulsion : 782.66116158 Eh 21297.29294 eV +Electronic Energy : -1427.32236519 Eh -38839.41611 eV + +One Electron Energy: -2434.03585397 Eh -66233.48283 eV +Two Electron Energy: 1006.71348879 Eh 27394.06672 eV + +Virial components: +Potential Energy : -1289.13462955 Eh -35079.13666 eV +Kinetic Energy : 644.47342594 Eh 17537.01348 eV +Virial Ratio : 2.00029137 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.1823e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2892e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9259e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 5.1361e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0841e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634612 -561.4963 + 1 2.0000 -20.630416 -561.3822 + 2 2.0000 -20.580861 -560.0337 + 3 2.0000 -20.574305 -559.8553 + 4 2.0000 -11.424282 -310.8705 + 5 2.0000 -11.420481 -310.7671 + 6 2.0000 -11.342484 -308.6447 + 7 2.0000 -11.283088 -307.0284 + 8 2.0000 -11.273438 -306.7658 + 9 2.0000 -11.272935 -306.7522 + 10 2.0000 -11.264276 -306.5165 + 11 2.0000 -11.260194 -306.4054 + 12 2.0000 -11.248617 -306.0904 + 13 2.0000 -1.503547 -40.9136 + 14 2.0000 -1.487763 -40.4841 + 15 2.0000 -1.394260 -37.9397 + 16 2.0000 -1.382249 -37.6129 + 17 2.0000 -1.184819 -32.2406 + 18 2.0000 -1.070226 -29.1223 + 19 2.0000 -1.057214 -28.7682 + 20 2.0000 -1.015149 -27.6236 + 21 2.0000 -0.917617 -24.9696 + 22 2.0000 -0.869131 -23.6502 + 23 2.0000 -0.827522 -22.5180 + 24 2.0000 -0.795867 -21.6566 + 25 2.0000 -0.730700 -19.8834 + 26 2.0000 -0.719728 -19.5848 + 27 2.0000 -0.701429 -19.0868 + 28 2.0000 -0.694749 -18.9051 + 29 2.0000 -0.675907 -18.3924 + 30 2.0000 -0.665701 -18.1146 + 31 2.0000 -0.648773 -17.6540 + 32 2.0000 -0.632992 -17.2246 + 33 2.0000 -0.623575 -16.9683 + 34 2.0000 -0.596717 -16.2375 + 35 2.0000 -0.585868 -15.9423 + 36 2.0000 -0.567908 -15.4536 + 37 2.0000 -0.561935 -15.2910 + 38 2.0000 -0.532457 -14.4889 + 39 2.0000 -0.523452 -14.2439 + 40 2.0000 -0.520910 -14.1747 + 41 2.0000 -0.485509 -13.2114 + 42 2.0000 -0.476210 -12.9583 + 43 2.0000 -0.466803 -12.7023 + 44 2.0000 -0.457474 -12.4485 + 45 2.0000 -0.366410 -9.9705 + 46 2.0000 -0.353922 -9.6307 + 47 0.0000 0.072251 1.9661 + 48 0.0000 0.121992 3.3196 + 49 0.0000 0.156002 4.2450 + 50 0.0000 0.212772 5.7898 + 51 0.0000 0.216467 5.8904 + 52 0.0000 0.228241 6.2108 + 53 0.0000 0.250844 6.8258 + 54 0.0000 0.279655 7.6098 + 55 0.0000 0.289959 7.8902 + 56 0.0000 0.307917 8.3788 + 57 0.0000 0.314700 8.5634 + 58 0.0000 0.325030 8.8445 + 59 0.0000 0.341830 9.3017 + 60 0.0000 0.366032 9.9602 + 61 0.0000 0.401098 10.9144 + 62 0.0000 0.410223 11.1627 + 63 0.0000 0.417532 11.3616 + 64 0.0000 0.448170 12.1953 + 65 0.0000 0.465409 12.6644 + 66 0.0000 0.494333 13.4515 + 67 0.0000 0.497879 13.5480 + 68 0.0000 0.529759 14.4155 + 69 0.0000 0.568223 15.4621 + 70 0.0000 0.586309 15.9543 + 71 0.0000 0.707657 19.2563 + 72 0.0000 0.711331 19.3563 + 73 0.0000 0.733324 19.9548 + 74 0.0000 0.741478 20.1767 + 75 0.0000 0.749653 20.3991 + 76 0.0000 0.762391 20.7457 + 77 0.0000 0.779953 21.2236 + 78 0.0000 0.802506 21.8373 + 79 0.0000 0.809204 22.0196 + 80 0.0000 0.811343 22.0778 + 81 0.0000 0.829251 22.5651 + 82 0.0000 0.845000 22.9936 + 83 0.0000 0.852685 23.2027 + 84 0.0000 0.858018 23.3479 + 85 0.0000 0.865893 23.5621 + 86 0.0000 0.870914 23.6988 + 87 0.0000 0.889593 24.2070 + 88 0.0000 0.922184 25.0939 + 89 0.0000 0.928475 25.2651 + 90 0.0000 0.951633 25.8953 + 91 0.0000 0.966396 26.2970 + 92 0.0000 0.990444 26.9513 + 93 0.0000 1.029679 28.0190 + 94 0.0000 1.040425 28.3114 + 95 0.0000 1.079983 29.3878 + 96 0.0000 1.098941 29.9037 + 97 0.0000 1.116041 30.3690 + 98 0.0000 1.117687 30.4138 + 99 0.0000 1.144573 31.1454 + 100 0.0000 1.149850 31.2890 + 101 0.0000 1.168315 31.7915 + 102 0.0000 1.194892 32.5147 + 103 0.0000 1.205071 32.7916 + 104 0.0000 1.216938 33.1146 + 105 0.0000 1.220973 33.2244 + 106 0.0000 1.230816 33.4922 + 107 0.0000 1.249180 33.9919 + 108 0.0000 1.254577 34.1388 + 109 0.0000 1.269332 34.5403 + 110 0.0000 1.275231 34.7008 + 111 0.0000 1.288220 35.0542 + 112 0.0000 1.327625 36.1265 + 113 0.0000 1.337741 36.4018 + 114 0.0000 1.366771 37.1917 + 115 0.0000 1.371842 37.3297 + 116 0.0000 1.397766 38.0351 + 117 0.0000 1.443902 39.2906 + 118 0.0000 1.470746 40.0210 + 119 0.0000 1.481791 40.3216 + 120 0.0000 1.509877 41.0859 + 121 0.0000 1.555205 42.3193 + 122 0.0000 1.578366 42.9495 + 123 0.0000 1.687324 45.9144 + 124 0.0000 1.707110 46.4528 + 125 0.0000 1.740927 47.3730 + 126 0.0000 1.758018 47.8381 + 127 0.0000 1.858311 50.5672 + 128 0.0000 2.061446 56.0948 + 129 0.0000 2.090369 56.8818 + 130 0.0000 2.199585 59.8538 + 131 0.0000 2.379038 64.7369 + 132 0.0000 2.416072 65.7446 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.157181 + 1 C : -0.195646 + 2 C : -0.214378 + 3 C : -0.166688 + 4 C : -0.518815 + 5 C : -0.121954 + 6 C : 0.383984 + 7 O : -0.560419 + 8 O : -0.540445 + 9 O : -0.719330 + 10 C : 0.780312 + 11 C : 0.747627 + 12 O : -0.729369 + 13 H : 0.444943 + 14 H : 0.272050 + 15 H : 0.231435 + 16 H : 0.218581 + 17 H : 0.224355 + 18 H : 0.217248 + 19 H : 0.202352 + 20 H : 0.201340 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.176830 s : 3.176830 + pz : 0.943420 p : 2.980350 + px : 0.956334 + py : 1.080596 + 1 C s : 3.170103 s : 3.170103 + pz : 1.044781 p : 3.025543 + px : 0.973948 + py : 1.006814 + 2 C s : 3.184500 s : 3.184500 + pz : 1.009928 p : 3.029879 + px : 1.117026 + py : 0.902924 + 3 C s : 3.185071 s : 3.185071 + pz : 0.941665 p : 2.981617 + px : 0.962616 + py : 1.077336 + 4 C s : 3.387567 s : 3.387567 + pz : 1.116802 p : 3.131248 + px : 0.873058 + py : 1.141388 + 5 C s : 3.134406 s : 3.134406 + pz : 1.083968 p : 2.987548 + px : 0.979905 + py : 0.923674 + 6 C s : 3.114410 s : 3.114410 + pz : 0.937154 p : 2.501607 + px : 0.566859 + py : 0.997594 + 7 O s : 3.960327 s : 3.960327 + pz : 1.454448 p : 4.600092 + px : 1.683809 + py : 1.461835 + 8 O s : 3.971383 s : 3.971383 + pz : 1.354322 p : 4.569061 + px : 1.779194 + py : 1.435545 + 9 O s : 3.950326 s : 3.950326 + pz : 1.829351 p : 4.769004 + px : 1.419513 + py : 1.520141 + 10 C s : 2.881799 s : 2.881799 + pz : 0.712025 p : 2.337890 + px : 0.684521 + py : 0.941344 + 11 C s : 2.994264 s : 2.994264 + pz : 0.667445 p : 2.258109 + px : 0.906402 + py : 0.684262 + 12 O s : 3.988182 s : 3.988182 + pz : 1.589824 p : 4.741187 + px : 1.320649 + py : 1.830714 + 13 H s : 0.555057 s : 0.555057 + 14 H s : 0.727950 s : 0.727950 + 15 H s : 0.768565 s : 0.768565 + 16 H s : 0.781419 s : 0.781419 + 17 H s : 0.775645 s : 0.775645 + 18 H s : 0.782752 s : 0.782752 + 19 H s : 0.797648 s : 0.797648 + 20 H s : 0.798660 s : 0.798660 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.054514 + 1 C : -0.136336 + 2 C : -0.134021 + 3 C : -0.076994 + 4 C : -0.337603 + 5 C : -0.117884 + 6 C : 0.182085 + 7 O : -0.376488 + 8 O : -0.347173 + 9 O : -0.386571 + 10 C : 0.371354 + 11 C : 0.385224 + 12 O : -0.300000 + 13 H : 0.329786 + 14 H : 0.156654 + 15 H : 0.141748 + 16 H : 0.132793 + 17 H : 0.135179 + 18 H : 0.151544 + 19 H : 0.137170 + 20 H : 0.144048 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.941468 s : 2.941468 + pz : 0.950878 p : 3.113047 + px : 1.065767 + py : 1.096401 + 1 C s : 2.941337 s : 2.941337 + pz : 1.040408 p : 3.194999 + px : 1.081244 + py : 1.073347 + 2 C s : 2.938109 s : 2.938109 + pz : 1.026353 p : 3.195913 + px : 1.104871 + py : 1.064688 + 3 C s : 2.943483 s : 2.943483 + pz : 0.959786 p : 3.133510 + px : 1.082055 + py : 1.091670 + 4 C s : 2.994560 s : 2.994560 + pz : 1.149766 p : 3.343043 + px : 1.035804 + py : 1.157474 + 5 C s : 2.907601 s : 2.907601 + pz : 1.085609 p : 3.210283 + px : 1.082139 + py : 1.042535 + 6 C s : 2.889287 s : 2.889287 + pz : 0.975115 p : 2.928628 + px : 0.859000 + py : 1.094514 + 7 O s : 3.624193 s : 3.624193 + pz : 1.471813 p : 4.752295 + px : 1.738196 + py : 1.542285 + 8 O s : 3.632860 s : 3.632860 + pz : 1.452965 p : 4.714313 + px : 1.820827 + py : 1.440521 + 9 O s : 3.578250 s : 3.578250 + pz : 1.822290 p : 4.808321 + px : 1.457280 + py : 1.528751 + 10 C s : 2.886862 s : 2.886862 + pz : 0.779670 p : 2.741784 + px : 0.915017 + py : 1.047097 + 11 C s : 2.911540 s : 2.911540 + pz : 0.954945 p : 2.703236 + px : 1.017185 + py : 0.731105 + 12 O s : 3.541006 s : 3.541006 + pz : 1.608740 p : 4.758994 + px : 1.325913 + py : 1.824341 + 13 H s : 0.670214 s : 0.670214 + 14 H s : 0.843346 s : 0.843346 + 15 H s : 0.858252 s : 0.858252 + 16 H s : 0.867207 s : 0.867207 + 17 H s : 0.864821 s : 0.864821 + 18 H s : 0.848456 s : 0.848456 + 19 H s : 0.862830 s : 0.862830 + 20 H s : 0.855952 s : 0.855952 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1572 6.0000 -0.1572 3.8395 3.8395 -0.0000 + 1 C 6.1956 6.0000 -0.1956 3.8275 3.8275 -0.0000 + 2 C 6.2144 6.0000 -0.2144 3.8409 3.8409 -0.0000 + 3 C 6.1667 6.0000 -0.1667 3.8366 3.8366 -0.0000 + 4 C 6.5188 6.0000 -0.5188 3.6696 3.6696 -0.0000 + 5 C 6.1220 6.0000 -0.1220 3.6896 3.6896 -0.0000 + 6 C 5.6160 6.0000 0.3840 3.6224 3.6224 -0.0000 + 7 O 8.5604 8.0000 -0.5604 1.8566 1.8566 -0.0000 + 8 O 8.5404 8.0000 -0.5404 1.8604 1.8604 0.0000 + 9 O 8.7193 8.0000 -0.7193 1.6237 1.6237 -0.0000 + 10 C 5.2197 6.0000 0.7803 3.6862 3.6862 -0.0000 + 11 C 5.2524 6.0000 0.7476 3.5242 3.5242 -0.0000 + 12 O 8.7294 8.0000 -0.7294 1.5181 1.5181 -0.0000 + 13 H 0.5551 1.0000 0.4449 0.7895 0.7895 -0.0000 + 14 H 0.7280 1.0000 0.2720 0.9093 0.9093 -0.0000 + 15 H 0.7686 1.0000 0.2314 0.9229 0.9229 -0.0000 + 16 H 0.7814 1.0000 0.2186 0.9290 0.9290 0.0000 + 17 H 0.7756 1.0000 0.2244 0.9255 0.9255 0.0000 + 18 H 0.7828 1.0000 0.2172 0.9211 0.9211 -0.0000 + 19 H 0.7976 1.0000 0.2024 0.9242 0.9242 -0.0000 + 20 H 0.7987 1.0000 0.2013 0.9247 0.9247 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4536 B( 0-C , 5-C ) : 1.3857 B( 0-C , 14-H ) : 0.9082 +B( 1-C , 3-C ) : 1.4313 B( 1-C , 6-C ) : 1.4288 B( 1-C , 15-H ) : 0.9290 +B( 2-C , 3-C ) : 1.4287 B( 2-C , 16-H ) : 0.9365 B( 3-C , 17-H ) : 0.9320 +B( 4-C , 11-C ) : 0.9033 B( 4-C , 18-H ) : 0.9316 B( 4-C , 19-H ) : 0.9452 +B( 4-C , 20-H ) : 0.9357 B( 5-C , 6-C ) : 1.3647 B( 5-C , 10-C ) : 0.9629 +B( 6-C , 12-O ) : 0.7287 B( 7-O , 10-C ) : 1.8021 B( 8-O , 11-C ) : 1.8184 +B( 9-O , 10-C ) : 0.8924 B( 9-O , 13-H ) : 0.7556 B( 11-C , 12-O ) : 0.8148 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 13 sec + +Total time .... 73.434 sec +Sum of individual times .... 76.097 sec (103.6%) + +Fock matrix formation .... 73.222 sec ( 99.7%) +Diagonalization .... 0.060 sec ( 0.1%) +Density matrix formation .... 0.008 sec ( 0.0%) +Population analysis .... 0.016 sec ( 0.0%) +Initial guess .... 1.794 sec ( 2.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.029 sec ( 0.0%) +SOSCF solution .... 0.053 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.661203607685 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007514380 -0.007269578 0.000923109 + 2 C : 0.000244260 0.004172226 -0.002668060 + 3 C : -0.001351554 0.006517671 -0.002730534 + 4 C : 0.001143659 0.000235285 0.000213949 + 5 C : 0.007993537 -0.001820939 -0.010073966 + 6 C : -0.007207274 0.001022978 -0.001367696 + 7 C : -0.024791922 -0.007384347 0.018824829 + 8 O : 0.000097476 -0.005366916 0.002110187 + 9 O : -0.004261965 0.010840532 0.038609159 + 10 O : 0.001762174 0.038418991 -0.015735891 + 11 C : -0.013183852 -0.020216369 0.003736599 + 12 C : 0.031108653 -0.000417432 -0.009019451 + 13 O : -0.011240887 -0.012079809 -0.042604266 + 14 H : 0.013073720 -0.020750848 0.011070238 + 15 H : 0.010943652 -0.008201842 0.005167896 + 16 H : -0.002319013 0.011355291 -0.004363533 + 17 H : 0.011343102 0.001399496 0.001932670 + 18 H : 0.006037724 0.009096484 -0.001734600 + 19 H : -0.003308336 -0.009447966 0.001899932 + 20 H : -0.007004898 0.001288840 0.008012949 + 21 H : -0.001563875 0.008608254 -0.002203517 + +Norm of the cartesian gradient ... 0.101007098 +RMS gradient ... 0.012725698 +MAX gradient ... 0.042604266 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.147 sec + +One electron gradient .... 0.309 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.217 sec ( 97.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.661203608 Eh +Current gradient norm .... 0.101007098 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.965328159 +Lowest eigenvalues of augmented Hessian: + -0.020516208 0.012933006 0.013448467 0.015493179 0.019311890 +Length of the computed step .... 0.270415146 +The final length of the internal step .... 0.270415146 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0280407444 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1401902722 RMS(Int)= 1.4499551129 + Iter 1: RMS(Cart)= 0.0118643415 RMS(Int)= 0.0047881607 + Iter 2: RMS(Cart)= 0.0012455258 RMS(Int)= 0.0003533027 + Iter 3: RMS(Cart)= 0.0002133886 RMS(Int)= 0.0000832932 + Iter 4: RMS(Cart)= 0.0000234357 RMS(Int)= 0.0000080292 + Iter 5: RMS(Cart)= 0.0000036547 RMS(Int)= 0.0000015523 + Iter 6: RMS(Cart)= 0.0000004260 RMS(Int)= 0.0000001678 + Iter 7: RMS(Cart)= 0.0000000638 RMS(Int)= 0.0000000298 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + RMS gradient 0.01007932 0.00010000 NO + MAX gradient 0.05220430 0.00030000 NO + RMS step 0.02804074 0.00200000 NO + MAX step 0.12093482 0.00400000 NO + .................................................... + Max(Bonds) 0.0204 Max(Angles) 6.93 + Max(Dihed) 4.83 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.017206 -0.0145 1.3838 + 2. B(C 3,C 2) 1.3933 0.007463 -0.0061 1.3871 + 3. B(C 3,C 1) 1.3936 0.009402 -0.0078 1.3858 + 4. B(C 5,C 0) 1.4051 0.011591 -0.0100 1.3951 + 5. B(C 6,C 5) 1.4013 0.009732 -0.0084 1.3930 + 6. B(C 6,C 1) 1.4006 0.019873 -0.0170 1.3836 + 7. B(C 10,C 5) 1.4850 0.006504 -0.0075 1.4775 + 8. B(C 10,O 9) 1.3438 -0.014514 0.0112 1.3551 + 9. B(C 10,O 7) 1.2189 0.005096 -0.0025 1.2164 + 10. B(C 11,O 8) 1.2241 0.036689 -0.0185 1.2056 + 11. B(C 11,C 4) 1.4993 0.004453 -0.0054 1.4939 + 12. B(O 12,C 11) 1.3900 0.010509 -0.0096 1.3804 + 13. B(O 12,C 6) 1.3969 -0.008123 0.0076 1.4045 + 14. B(H 13,O 9) 0.9806 0.019335 -0.0204 0.9603 + 15. B(H 14,C 0) 1.0893 0.013853 -0.0192 1.0701 + 16. B(H 15,C 1) 1.0865 0.011708 -0.0161 1.0704 + 17. B(H 16,C 2) 1.0875 0.011570 -0.0159 1.0715 + 18. B(H 17,C 3) 1.0871 0.011025 -0.0152 1.0720 + 19. B(H 18,C 4) 1.0929 0.008812 -0.0124 1.0805 + 20. B(H 19,C 4) 1.0945 0.010647 -0.0150 1.0795 + 21. B(H 20,C 4) 1.0924 0.007667 -0.0107 1.0817 + 22. A(C 5,C 0,H 14) 120.20 0.005688 -0.86 119.33 + 23. A(C 2,C 0,C 5) 120.83 -0.001756 0.24 121.08 + 24. A(C 2,C 0,H 14) 118.97 -0.003933 0.62 119.59 + 25. A(C 3,C 1,C 6) 119.91 -0.000700 0.10 120.00 + 26. A(C 6,C 1,H 15) 120.26 0.004490 -0.68 119.58 + 27. A(C 3,C 1,H 15) 119.83 -0.003795 0.59 120.42 + 28. A(C 3,C 2,H 16) 120.06 -0.002146 0.29 120.36 + 29. A(C 0,C 2,H 16) 119.86 -0.000713 0.07 119.94 + 30. A(C 0,C 2,C 3) 120.08 0.002859 -0.37 119.71 + 31. A(C 1,C 3,H 17) 120.06 0.001125 -0.17 119.89 + 32. A(C 1,C 3,C 2) 119.90 -0.000635 0.10 119.99 + 33. A(C 2,C 3,H 17) 120.04 -0.000491 0.08 120.12 + 34. A(H 18,C 4,H 20) 110.68 0.003733 -1.25 109.43 + 35. A(C 11,C 4,H 20) 109.85 -0.001083 0.04 109.89 + 36. A(H 18,C 4,H 19) 108.47 -0.002709 0.80 109.27 + 37. A(C 11,C 4,H 19) 109.30 0.000146 0.23 109.53 + 38. A(H 19,C 4,H 20) 108.62 -0.001414 0.54 109.16 + 39. A(C 11,C 4,H 18) 109.89 0.001246 -0.33 109.55 + 40. A(C 0,C 5,C 10) 116.52 0.002660 -0.35 116.17 + 41. A(C 0,C 5,C 6) 118.30 -0.000407 0.05 118.35 + 42. A(C 6,C 5,C 10) 125.18 -0.002259 0.31 125.49 + 43. A(C 5,C 6,O 12) 122.70 0.001967 -0.26 122.44 + 44. A(C 1,C 6,O 12) 116.28 -0.002568 0.33 116.61 + 45. A(C 1,C 6,C 5) 120.97 0.000620 -0.10 120.88 + 46. A(C 10,O 9,H 13) 103.14 -0.034679 5.09 108.24 + 47. A(O 7,C 10,O 9) 120.00 0.001934 -0.25 119.74 + 48. A(C 5,C 10,O 9) 114.98 -0.010108 1.31 116.29 + 49. A(C 5,C 10,O 7) 125.02 0.008156 -1.03 123.99 + 50. A(C 4,C 11,O 12) 108.76 -0.013704 1.77 110.53 + 51. A(C 4,C 11,O 8) 124.34 -0.012506 1.45 125.79 + 52. A(O 8,C 11,O 12) 126.89 0.026209 -3.22 123.67 + 53. A(C 6,O 12,C 11) 112.52 -0.052204 6.93 119.45 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000481 0.60 180.27 + 55. D(H 16,C 2,C 0,C 5) 179.89 0.000072 -0.09 179.81 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000302 0.38 0.13 + 57. D(C 3,C 2,C 0,C 5) -0.19 -0.000108 0.13 -0.05 + 58. D(H 17,C 3,C 1,C 6) -179.36 0.000400 -0.50 -179.87 + 59. D(C 1,C 3,C 2,H 16) -179.75 0.000066 -0.07 -179.83 + 60. D(C 2,C 3,C 1,C 6) 0.49 0.000137 -0.20 0.29 + 61. D(H 17,C 3,C 2,H 16) 0.10 -0.000193 0.23 0.32 + 62. D(H 17,C 3,C 2,C 0) -179.83 -0.000014 0.01 -179.82 + 63. D(C 2,C 3,C 1,H 15) -179.98 -0.000519 0.62 -179.37 + 64. D(H 17,C 3,C 1,H 15) 0.17 -0.000257 0.31 0.48 + 65. D(C 1,C 3,C 2,C 0) 0.33 0.000245 -0.29 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.39 -0.000063 0.05 179.44 + 67. D(C 10,C 5,C 0,C 2) 178.84 -0.001255 1.61 180.44 + 68. D(C 6,C 5,C 0,C 2) -0.76 -0.000456 0.52 -0.24 + 69. D(C 10,C 5,C 0,H 14) -1.02 -0.000863 1.13 0.12 + 70. D(O 12,C 6,C 5,C 10) -0.66 0.002113 -2.80 -3.46 + 71. D(C 1,C 6,C 5,C 10) -177.97 0.001701 -2.21 -180.18 + 72. D(C 1,C 6,C 5,C 0) 1.58 0.000849 -1.02 0.56 + 73. D(O 12,C 6,C 1,H 15) 1.53 -0.000522 0.62 2.15 + 74. D(O 12,C 6,C 1,C 3) -178.95 -0.001221 1.45 -177.50 + 75. D(O 12,C 6,C 5,C 0) 178.90 0.001261 -1.62 177.28 + 76. D(C 5,C 6,C 1,H 15) 179.01 -0.000024 0.05 179.06 + 77. D(C 5,C 6,C 1,C 3) -1.47 -0.000723 0.88 -0.59 + 78. D(O 7,C 10,O 9,H 13) 0.59 0.000876 -1.24 -0.65 + 79. D(C 5,C 10,O 9,H 13) 179.86 -0.000581 0.92 180.78 + 80. D(O 9,C 10,C 5,C 6) 3.28 0.001760 -2.91 0.38 + 81. D(O 9,C 10,C 5,C 0) -176.28 0.002610 -4.08 -180.36 + 82. D(O 7,C 10,C 5,C 6) -177.48 0.000158 -0.62 -178.10 + 83. D(O 7,C 10,C 5,C 0) 2.95 0.001008 -1.79 1.17 + 84. D(O 8,C 11,C 4,H 18) -120.55 0.002374 -0.78 -121.33 + 85. D(O 12,C 11,C 4,H 20) -62.12 -0.002431 0.95 -61.17 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000141 0.12 178.92 + 87. D(O 12,C 11,C 4,H 18) 59.88 0.002331 -0.80 59.08 + 88. D(O 8,C 11,C 4,H 20) 117.45 -0.002388 0.97 118.42 + 89. D(O 8,C 11,C 4,H 19) -1.63 -0.000098 0.14 -1.49 + 90. D(C 6,O 12,C 11,O 8) 2.85 0.000433 -0.48 2.37 + 91. D(C 6,O 12,C 11,C 4) -177.59 0.000261 -0.44 -178.03 + 92. D(C 11,O 12,C 6,C 5) 86.32 0.003099 -4.26 82.07 + 93. D(C 11,O 12,C 6,C 1) -96.24 0.003566 -4.83 -101.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.088196 -0.171048 0.327419 + C 0.729423 2.057271 -0.587508 + C 2.784134 0.993667 0.055340 + C 2.101951 2.110746 -0.403839 + C -3.637354 0.998003 -0.022204 + C 0.706471 -0.242793 0.148732 + C 0.038851 0.891540 -0.307240 + O 0.678516 -2.499240 0.909576 + O -1.892023 1.258189 1.614299 + O -1.270462 -1.605090 0.315891 + C 0.072606 -1.535272 0.481618 + C -2.229473 1.070109 0.472307 + O -1.340847 0.898956 -0.570093 + H -1.560014 -2.483176 0.575187 + H 2.615735 -1.030399 0.685674 + H 0.197544 2.912051 -0.951209 + H 3.844954 1.029381 0.202066 + H 2.634873 3.015496 -0.619503 + H -3.807440 0.039255 -0.490628 + H -4.317761 1.114693 0.807691 + H -3.815703 1.786339 -0.741057 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.946119 -0.323234 0.618733 + 1 C 6.0000 0 12.011 1.378409 3.887679 -1.110230 + 2 C 6.0000 0 12.011 5.261252 1.877758 0.104577 + 3 C 6.0000 0 12.011 3.972113 3.988732 -0.763145 + 4 C 6.0000 0 12.011 -6.873603 1.885953 -0.041959 + 5 C 6.0000 0 12.011 1.335038 -0.458812 0.281063 + 6 C 6.0000 0 12.011 0.073419 1.684766 -0.580599 + 7 O 8.0000 0 15.999 1.282209 -4.722878 1.718849 + 8 O 8.0000 0 15.999 -3.575404 2.377632 3.050582 + 9 O 8.0000 0 15.999 -2.400824 -3.033181 0.596947 + 10 C 6.0000 0 12.011 0.137206 -2.901243 0.910127 + 11 C 6.0000 0 12.011 -4.213094 2.022213 0.892532 + 12 O 8.0000 0 15.999 -2.533833 1.698781 -1.077320 + 13 H 1.0000 0 1.008 -2.947999 -4.692522 1.086947 + 14 H 1.0000 0 1.008 4.943023 -1.947172 1.295736 + 15 H 1.0000 0 1.008 0.373304 5.502979 -1.797525 + 16 H 1.0000 0 1.008 7.265910 1.945249 0.381850 + 17 H 1.0000 0 1.008 4.979189 5.698461 -1.170691 + 18 H 1.0000 0 1.008 -7.195019 0.074181 -0.927152 + 19 H 1.0000 0 1.008 -8.159385 2.106465 1.526315 + 20 H 1.0000 0 1.008 -7.210634 3.375691 -1.400394 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.765640 0.000 0.000 + C 1 2 0 1.383806 60.257 0.000 + C 2 1 3 1.385795 60.043 0.000 + C 2 1 3 4.528836 104.121 190.706 + C 1 2 3 1.395077 60.821 179.963 + C 2 1 3 1.383607 59.958 180.319 + O 6 1 2 2.381432 91.113 180.893 + O 5 2 1 2.406661 50.233 63.029 + O 8 6 1 2.224967 62.887 180.114 + C 8 6 1 1.216350 30.966 181.043 + C 9 5 2 1.205567 30.233 340.366 + O 12 9 5 1.380416 123.674 179.539 + H 10 8 6 0.960265 79.898 180.271 + H 1 2 3 1.070106 179.710 58.477 + H 2 1 3 1.070431 179.269 129.502 + H 3 1 2 1.071514 119.936 179.844 + H 4 2 1 1.071955 119.887 179.831 + H 5 2 1 1.080532 107.770 308.004 + H 5 2 1 1.079488 132.721 88.143 + H 5 2 1 1.081680 84.581 199.314 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.226302 0.000 0.000 + C 1 2 0 2.615014 60.257 0.000 + C 2 1 3 2.618774 60.043 0.000 + C 2 1 3 8.558260 104.121 190.706 + C 1 2 3 2.636313 60.821 179.963 + C 2 1 3 2.614639 59.958 180.319 + O 6 1 2 4.500254 91.113 180.893 + O 5 2 1 4.547931 50.233 63.029 + O 8 6 1 4.204578 62.887 180.114 + C 8 6 1 2.298569 30.966 181.043 + C 9 5 2 2.278191 30.233 340.366 + O 12 9 5 2.608608 123.674 179.539 + H 10 8 6 1.814638 79.898 180.271 + H 1 2 3 2.022208 179.710 58.477 + H 2 1 3 2.022821 179.269 129.502 + H 3 1 2 2.024868 119.936 179.844 + H 4 2 1 2.025702 119.887 179.831 + H 5 2 1 2.041909 107.770 308.004 + H 5 2 1 2.039937 132.721 88.143 + H 5 2 1 2.044078 84.581 199.314 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.956e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6384732397 0.000000000000 0.00987287 0.00052060 0.0816525 0.7000 + 1 -644.6459559498 -0.007482710052 0.00937297 0.00046538 0.0675683 0.7000 + ***Turning on DIIS*** + 2 -644.6523242087 -0.006368258933 0.02586166 0.00123577 0.0545138 0.0000 + 3 -644.6373533019 0.014970906763 0.01140741 0.00049177 0.0189099 0.0000 + 4 -644.6758776994 -0.038524397497 0.00416419 0.00019423 0.0047159 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -644.67503650 0.0008411965 0.001632 0.001632 0.002175 0.000094 + *** Restarting incremental Fock matrix formation *** + 6 -644.67376270 0.0012737980 0.000603 0.001121 0.000964 0.000043 + 7 -644.67377539 -0.0000126810 0.000345 0.001671 0.001513 0.000060 + 8 -644.67378112 -0.0000057375 0.000130 0.000148 0.000321 0.000015 + 9 -644.67378185 -0.0000007305 0.000030 0.000053 0.000132 0.000005 + 10 -644.67378193 -0.0000000805 0.000022 0.000077 0.000092 0.000003 + 11 -644.67378196 -0.0000000248 0.000007 0.000026 0.000022 0.000001 + 12 -644.67378196 -0.0000000024 0.000003 0.000007 0.000010 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -644.67378196 Eh -17542.46545 eV + Last Energy change ... 1.3142e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2913e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 9 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.673781961553 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002904093 -0.004371602 0.000682536 + 2 C : -0.001489172 0.000172664 -0.000125910 + 3 C : 0.000782853 0.000788510 -0.000396927 + 4 C : 0.000696239 0.001953214 0.000043041 + 5 C : -0.000973488 -0.000738436 -0.004049435 + 6 C : 0.001005117 0.003405805 -0.000586924 + 7 C : 0.003524213 -0.001284788 0.006812644 + 8 O : -0.000752709 -0.000587408 0.002455533 + 9 O : -0.005172714 -0.000099678 0.004591246 + 10 O : -0.006922827 0.010451902 -0.003430610 + 11 C : 0.002180526 -0.006618562 -0.002234748 + 12 C : 0.009901043 0.004455244 0.006128500 + 13 O : -0.008096759 -0.005320891 -0.016526908 + 14 H : 0.005878872 -0.005214059 0.002204482 + 15 H : 0.002423550 0.001842061 -0.000011138 + 16 H : 0.002024845 0.000938347 -0.000266306 + 17 H : -0.000118333 0.000172453 0.000027526 + 18 H : 0.000415018 -0.000490566 0.000127648 + 19 H : -0.000903995 -0.000853948 0.002569406 + 20 H : -0.001340611 -0.000376872 -0.000157648 + 21 H : -0.000157577 0.001776609 0.002143994 + +Norm of the cartesian gradient ... 0.032036080 +RMS gradient ... 0.004036167 +MAX gradient ... 0.016526908 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.433 sec + +One electron gradient .... 0.305 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.554 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.673781962 Eh +Current gradient norm .... 0.032036080 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.973669054 +Lowest eigenvalues of augmented Hessian: + -0.003255168 0.012934040 0.013403955 0.015518681 0.019913747 +Length of the computed step .... 0.234131058 +The final length of the internal step .... 0.234131058 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0242782598 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0724905865 RMS(Int)= 1.5886541176 + Iter 1: RMS(Cart)= 0.0037184943 RMS(Int)= 0.0016303474 + Iter 2: RMS(Cart)= 0.0002775824 RMS(Int)= 0.0001341767 + Iter 3: RMS(Cart)= 0.0000301170 RMS(Int)= 0.0000171597 + Iter 4: RMS(Cart)= 0.0000029923 RMS(Int)= 0.0000016801 + Iter 5: RMS(Cart)= 0.0000002777 RMS(Int)= 0.0000002018 + Iter 6: RMS(Cart)= 0.0000000359 RMS(Int)= 0.0000000207 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.01257835 0.00000500 NO + RMS gradient 0.00272824 0.00010000 NO + MAX gradient 0.01328156 0.00030000 NO + RMS step 0.02427826 0.00200000 NO + MAX step 0.09429607 0.00400000 NO + .................................................... + Max(Bonds) 0.0105 Max(Angles) 2.99 + Max(Dihed) 5.40 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3838 0.001326 -0.0026 1.3812 + 2. B(C 3,C 2) 1.3871 -0.000405 -0.0000 1.3871 + 3. B(C 3,C 1) 1.3858 0.000668 -0.0014 1.3844 + 4. B(C 5,C 0) 1.3951 0.000650 -0.0015 1.3935 + 5. B(C 6,C 5) 1.3930 0.000837 -0.0016 1.3913 + 6. B(C 6,C 1) 1.3836 0.002928 -0.0047 1.3789 + 7. B(C 10,C 5) 1.4775 0.001330 -0.0026 1.4749 + 8. B(C 10,O 9) 1.3551 0.000915 -0.0000 1.3550 + 9. B(C 10,O 7) 1.2164 0.000955 -0.0008 1.2155 + 10. B(C 11,O 8) 1.2056 0.002886 -0.0035 1.2021 + 11. B(C 11,C 4) 1.4939 0.003023 -0.0053 1.4887 + 12. B(O 12,C 11) 1.3804 0.008123 -0.0105 1.3699 + 13. B(O 12,C 6) 1.4045 0.007611 -0.0088 1.3957 + 14. B(H 13,O 9) 0.9603 0.003590 -0.0066 0.9537 + 15. B(H 14,C 0) 1.0701 -0.000288 -0.0009 1.0692 + 16. B(H 15,C 1) 1.0704 -0.000166 -0.0009 1.0695 + 17. B(H 16,C 2) 1.0715 -0.000108 -0.0010 1.0705 + 18. B(H 17,C 3) 1.0720 -0.000233 -0.0007 1.0713 + 19. B(H 18,C 4) 1.0805 -0.000214 -0.0005 1.0800 + 20. B(H 19,C 4) 1.0795 0.000683 -0.0024 1.0771 + 21. B(H 20,C 4) 1.0817 -0.000104 -0.0006 1.0811 + 22. A(C 5,C 0,H 14) 119.33 0.003289 -0.74 118.59 + 23. A(C 2,C 0,C 5) 121.08 -0.000467 0.11 121.19 + 24. A(C 2,C 0,H 14) 119.59 -0.002822 0.63 120.22 + 25. A(C 3,C 1,C 6) 120.00 0.000489 -0.08 119.92 + 26. A(C 6,C 1,H 15) 119.58 0.002008 -0.47 119.11 + 27. A(C 3,C 1,H 15) 120.42 -0.002496 0.55 120.97 + 28. A(C 3,C 2,H 16) 120.36 -0.000500 0.11 120.47 + 29. A(C 0,C 2,H 16) 119.94 -0.000187 0.03 119.96 + 30. A(C 0,C 2,C 3) 119.71 0.000687 -0.14 119.57 + 31. A(C 1,C 3,H 17) 119.89 0.000736 -0.17 119.72 + 32. A(C 1,C 3,C 2) 119.99 -0.000243 0.06 120.05 + 33. A(C 2,C 3,H 17) 120.12 -0.000492 0.11 120.23 + 34. A(H 18,C 4,H 20) 109.43 0.002147 -1.04 108.38 + 35. A(C 11,C 4,H 20) 109.89 -0.000791 0.08 109.97 + 36. A(H 18,C 4,H 19) 109.27 -0.001730 0.70 109.97 + 37. A(C 11,C 4,H 19) 109.53 0.000978 -0.01 109.52 + 38. A(H 19,C 4,H 20) 109.16 -0.001088 0.52 109.68 + 39. A(C 11,C 4,H 18) 109.55 0.000473 -0.23 109.32 + 40. A(C 0,C 5,C 10) 116.17 -0.000093 -0.01 116.16 + 41. A(C 0,C 5,C 6) 118.34 0.000788 -0.13 118.21 + 42. A(C 6,C 5,C 10) 125.48 -0.000694 0.14 125.63 + 43. A(C 5,C 6,O 12) 122.44 0.001708 -0.32 122.12 + 44. A(C 1,C 6,O 12) 116.61 -0.000441 0.10 116.71 + 45. A(C 1,C 6,C 5) 120.88 -0.001256 0.20 121.07 + 46. A(C 10,O 9,H 13) 108.24 -0.013282 2.99 111.23 + 47. A(O 7,C 10,O 9) 119.73 -0.000667 0.05 119.78 + 48. A(C 5,C 10,O 9) 116.28 -0.001118 0.26 116.54 + 49. A(C 5,C 10,O 7) 123.97 0.001744 -0.40 123.58 + 50. A(C 4,C 11,O 12) 110.53 -0.001501 0.38 110.91 + 51. A(C 4,C 11,O 8) 125.79 -0.006342 1.13 126.92 + 52. A(O 8,C 11,O 12) 123.67 0.007846 -1.52 122.16 + 53. A(C 6,O 12,C 11) 119.45 -0.012886 2.81 122.26 + 54. D(C 3,C 2,C 0,H 14) -179.73 -0.000031 -0.03 -179.76 + 55. D(H 16,C 2,C 0,C 5) 179.81 -0.000013 0.05 179.85 + 56. D(H 16,C 2,C 0,H 14) 0.13 -0.000029 -0.01 0.12 + 57. D(C 3,C 2,C 0,C 5) -0.05 -0.000016 0.03 -0.03 + 58. D(H 17,C 3,C 1,C 6) -179.87 0.000091 -0.17 -180.04 + 59. D(C 1,C 3,C 2,H 16) -179.83 0.000049 -0.12 -179.95 + 60. D(C 2,C 3,C 1,C 6) 0.29 0.000117 -0.28 0.01 + 61. D(H 17,C 3,C 2,H 16) 0.33 0.000074 -0.23 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.81 0.000077 -0.21 -180.02 + 63. D(C 2,C 3,C 1,H 15) -179.36 -0.000066 0.05 -179.31 + 64. D(H 17,C 3,C 1,H 15) 0.49 -0.000092 0.16 0.64 + 65. D(C 1,C 3,C 2,C 0) 0.03 0.000052 -0.10 -0.07 + 66. D(C 6,C 5,C 0,H 14) 179.44 -0.000194 0.48 179.92 + 67. D(C 10,C 5,C 0,C 2) -179.56 -0.000242 0.42 -179.15 + 68. D(C 6,C 5,C 0,C 2) -0.24 -0.000190 0.42 0.19 + 69. D(C 10,C 5,C 0,H 14) 0.12 -0.000246 0.47 0.59 + 70. D(O 12,C 6,C 5,C 10) -3.46 0.000632 -1.36 -4.82 + 71. D(C 1,C 6,C 5,C 10) 179.81 0.000413 -0.80 179.02 + 72. D(C 1,C 6,C 5,C 0) 0.56 0.000350 -0.81 -0.25 + 73. D(O 12,C 6,C 1,H 15) 2.15 -0.000430 0.95 3.10 + 74. D(O 12,C 6,C 1,C 3) -177.50 -0.000595 1.28 -176.22 + 75. D(O 12,C 6,C 5,C 0) 177.29 0.000568 -1.37 175.92 + 76. D(C 5,C 6,C 1,H 15) 179.06 -0.000153 0.41 179.47 + 77. D(C 5,C 6,C 1,C 3) -0.59 -0.000318 0.74 0.15 + 78. D(O 7,C 10,O 9,H 13) -0.66 -0.001171 3.65 2.99 + 79. D(C 5,C 10,O 9,H 13) -179.21 0.000511 -2.27 -181.48 + 80. D(O 9,C 10,C 5,C 6) 0.38 -0.000280 0.86 1.24 + 81. D(O 9,C 10,C 5,C 0) 179.65 -0.000212 0.87 180.52 + 82. D(O 7,C 10,C 5,C 6) -178.11 0.001523 -5.40 -183.51 + 83. D(O 7,C 10,C 5,C 0) 1.16 0.001591 -5.39 -4.23 + 84. D(O 8,C 11,C 4,H 18) -121.33 0.001376 -1.23 -122.56 + 85. D(O 12,C 11,C 4,H 20) -61.17 -0.001508 1.78 -59.39 + 86. D(O 12,C 11,C 4,H 19) 178.92 -0.000289 1.10 180.02 + 87. D(O 12,C 11,C 4,H 18) 59.08 0.000942 0.38 59.47 + 88. D(O 8,C 11,C 4,H 20) 118.42 -0.001074 0.16 118.58 + 89. D(O 8,C 11,C 4,H 19) -1.49 0.000145 -0.52 -2.01 + 90. D(C 6,O 12,C 11,O 8) 2.37 -0.001180 3.73 6.10 + 91. D(C 6,O 12,C 11,C 4) -178.03 -0.000826 2.08 -175.95 + 92. D(C 11,O 12,C 6,C 5) 82.07 0.001644 -4.17 77.89 + 93. D(C 11,O 12,C 6,C 1) -101.08 0.001825 -4.71 -105.78 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.087933 -0.170242 0.310691 + C 0.750321 2.083481 -0.561102 + C 2.800042 0.977234 0.021028 + C 2.126907 2.108566 -0.416016 + C -3.632312 0.947369 -0.046705 + C 0.701940 -0.213615 0.172606 + C 0.049037 0.932334 -0.270415 + O 0.665131 -2.486689 0.855673 + O -1.928021 1.209169 1.637908 + O -1.294162 -1.542098 0.389143 + C 0.052387 -1.488458 0.530752 + C -2.247410 1.041407 0.491211 + O -1.324480 0.955226 -0.517410 + H -1.631445 -2.404144 0.618471 + H 2.595774 -1.047096 0.651964 + H 0.217601 2.943780 -0.907554 + H 3.864282 0.989483 0.136303 + H 2.668706 3.004325 -0.643342 + H -3.752997 0.004843 -0.560060 + H -4.338579 1.018080 0.763422 + H -3.808476 1.745728 -0.754047 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.945621 -0.321711 0.587122 + 1 C 6.0000 0 12.011 1.417901 3.937209 -1.060330 + 2 C 6.0000 0 12.011 5.291313 1.846705 0.039738 + 3 C 6.0000 0 12.011 4.019271 3.984612 -0.786157 + 4 C 6.0000 0 12.011 -6.864074 1.790268 -0.088260 + 5 C 6.0000 0 12.011 1.326474 -0.403674 0.326178 + 6 C 6.0000 0 12.011 0.092666 1.761855 -0.511011 + 7 O 8.0000 0 15.999 1.256916 -4.699162 1.616988 + 8 O 8.0000 0 15.999 -3.643432 2.284998 3.095198 + 9 O 8.0000 0 15.999 -2.445612 -2.914144 0.735374 + 10 C 6.0000 0 12.011 0.098997 -2.812779 1.002976 + 11 C 6.0000 0 12.011 -4.246990 1.967974 0.928255 + 12 O 8.0000 0 15.999 -2.502904 1.805116 -0.977763 + 13 H 1.0000 0 1.008 -3.082984 -4.543174 1.168741 + 14 H 1.0000 0 1.008 4.905302 -1.978725 1.232033 + 15 H 1.0000 0 1.008 0.411206 5.562938 -1.715028 + 16 H 1.0000 0 1.008 7.302435 1.869851 0.257576 + 17 H 1.0000 0 1.008 5.043124 5.677351 -1.215741 + 18 H 1.0000 0 1.008 -7.092137 0.009152 -1.058361 + 19 H 1.0000 0 1.008 -8.198725 1.923893 1.442658 + 20 H 1.0000 0 1.008 -7.196977 3.298948 -1.424943 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761974 0.000 0.000 + C 1 2 0 1.381198 60.369 0.000 + C 2 1 3 1.384438 60.010 359.965 + C 2 1 3 4.556624 103.104 187.782 + C 1 2 3 1.393530 60.820 179.937 + C 2 1 3 1.378927 59.905 179.938 + O 6 1 2 2.373774 90.958 178.990 + O 5 2 1 2.410616 51.084 64.022 + O 8 6 1 2.224575 63.045 179.100 + C 8 6 1 1.215522 31.185 176.213 + C 9 5 2 1.202110 29.586 341.184 + O 12 9 5 1.369871 122.149 177.729 + H 10 8 6 0.953664 82.949 180.011 + H 1 2 3 1.069225 179.382 163.419 + H 2 1 3 1.069548 178.863 149.962 + H 3 1 2 1.070535 119.965 179.918 + H 4 2 1 1.071265 119.723 179.986 + H 5 2 1 1.080025 105.748 307.410 + H 5 2 1 1.077088 134.365 87.958 + H 5 2 1 1.081085 84.188 199.920 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219374 0.000 0.000 + C 1 2 0 2.610085 60.369 0.000 + C 2 1 3 2.616208 60.010 359.965 + C 2 1 3 8.610771 103.104 187.782 + C 1 2 3 2.633389 60.820 179.937 + C 2 1 3 2.605794 59.905 179.938 + O 6 1 2 4.485782 90.958 178.990 + O 5 2 1 4.555404 51.084 64.022 + O 8 6 1 4.203837 63.045 179.100 + C 8 6 1 2.297004 31.185 176.213 + C 9 5 2 2.271658 29.586 341.184 + O 12 9 5 2.588681 122.149 177.729 + H 10 8 6 1.802163 82.949 180.011 + H 1 2 3 2.020543 179.382 163.419 + H 2 1 3 2.021153 178.863 149.962 + H 3 1 2 2.023018 119.965 179.918 + H 4 2 1 2.024397 119.723 179.986 + H 5 2 1 2.040951 105.748 307.410 + H 5 2 1 2.035402 134.365 87.958 + H 5 2 1 2.042954 84.188 199.920 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.906e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6626333917 0.000000000000 0.01205472 0.00040786 0.0430650 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.66524812 -0.0026147234 0.003112 0.003112 0.032873 0.001199 + *** Restarting incremental Fock matrix formation *** + 2 -644.67379773 -0.0085496160 0.003810 0.005723 0.010597 0.000385 + 3 -644.67483919 -0.0010414559 0.001707 0.004322 0.005900 0.000258 + 4 -644.67501732 -0.0001781359 0.000554 0.000716 0.001633 0.000074 + 5 -644.67503100 -0.0000136805 0.000310 0.000258 0.000683 0.000028 + 6 -644.67503615 -0.0000051431 0.000141 0.000336 0.000297 0.000013 + 7 -644.67503683 -0.0000006882 0.000065 0.000212 0.000187 0.000006 + 8 -644.67503694 -0.0000001006 0.000019 0.000056 0.000050 0.000002 + 9 -644.67503695 -0.0000000152 0.000008 0.000018 0.000017 0.000001 + 10 -644.67503695 -0.0000000036 0.000004 0.000014 0.000012 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -644.67503695 Eh -17542.49960 eV + Last Energy change ... -8.5311e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5843e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 58 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675036954994 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001852821 -0.001228252 -0.000643293 + 2 C : -0.002061246 -0.001889616 0.001600886 + 3 C : 0.000166773 -0.000503435 0.000420392 + 4 C : -0.000152238 0.000730388 -0.000350486 + 5 C : -0.000882057 0.000784918 -0.001764161 + 6 C : 0.001498098 0.000144508 -0.004735937 + 7 C : 0.006064757 0.001829483 0.001600056 + 8 O : -0.000475425 -0.000789490 -0.004819611 + 9 O : -0.000990692 -0.000571866 -0.005790969 + 10 O : -0.005133108 -0.001785304 -0.003473790 + 11 C : 0.002569495 0.004390789 0.012983242 + 12 C : 0.002073080 -0.000437697 0.005649595 + 13 O : -0.003841473 -0.002220424 -0.001763573 + 14 H : 0.001995685 0.000900483 -0.000393016 + 15 H : 0.000577837 0.001424705 -0.000397078 + 16 H : 0.001243090 -0.000150910 0.000115120 + 17 H : -0.000818724 -0.000039429 0.000012124 + 18 H : -0.000233351 -0.000787547 0.000158917 + 19 H : -0.000026649 0.000237802 0.001144345 + 20 H : 0.000456979 -0.000157512 -0.000629315 + 21 H : -0.000178012 0.000118407 0.001076550 + +Norm of the cartesian gradient ... 0.021367349 +RMS gradient ... 0.002692033 +MAX gradient ... 0.012983242 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.982 sec + +One electron gradient .... 0.309 sec ( 0.8%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.091 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675036955 Eh +Current gradient norm .... 0.021367349 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.971562791 +Lowest eigenvalues of augmented Hessian: + -0.002042653 0.012912429 0.013275357 0.015537035 0.018860105 +Length of the computed step .... 0.243712563 +The final length of the internal step .... 0.243712563 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0252718155 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0668657386 RMS(Int)= 2.0510271972 + Iter 1: RMS(Cart)= 0.0034622286 RMS(Int)= 0.0015135347 + Iter 2: RMS(Cart)= 0.0002733542 RMS(Int)= 0.0000926045 + Iter 3: RMS(Cart)= 0.0000309113 RMS(Int)= 0.0000144327 + Iter 4: RMS(Cart)= 0.0000031080 RMS(Int)= 0.0000011545 + Iter 5: RMS(Cart)= 0.0000003528 RMS(Int)= 0.0000001730 + Iter 6: RMS(Cart)= 0.0000000382 RMS(Int)= 0.0000000148 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00125499 0.00000500 NO + RMS gradient 0.00139994 0.00010000 NO + MAX gradient 0.00586707 0.00030000 NO + RMS step 0.02527182 0.00200000 NO + MAX step 0.09791120 0.00400000 NO + .................................................... + Max(Bonds) 0.0085 Max(Angles) 1.96 + Max(Dihed) 5.61 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.001165 -0.0002 1.3810 + 2. B(C 3,C 2) 1.3871 -0.000543 0.0006 1.3877 + 3. B(C 3,C 1) 1.3844 -0.000658 -0.0001 1.3844 + 4. B(C 5,C 0) 1.3935 -0.001741 0.0007 1.3943 + 5. B(C 6,C 5) 1.3913 -0.002551 0.0012 1.3925 + 6. B(C 6,C 1) 1.3789 -0.002394 -0.0005 1.3785 + 7. B(C 10,C 5) 1.4749 -0.000845 -0.0005 1.4745 + 8. B(C 10,O 9) 1.3550 0.003557 -0.0027 1.3523 + 9. B(C 10,O 7) 1.2155 -0.000880 -0.0000 1.2155 + 10. B(C 11,O 8) 1.2021 -0.005867 0.0011 1.2032 + 11. B(C 11,C 4) 1.4887 0.000586 -0.0036 1.4851 + 12. B(O 12,C 11) 1.3699 -0.000538 -0.0056 1.3642 + 13. B(O 12,C 6) 1.3957 0.003666 -0.0085 1.3872 + 14. B(H 13,O 9) 0.9537 -0.001614 -0.0018 0.9519 + 15. B(H 14,C 0) 1.0692 -0.001021 0.0014 1.0706 + 16. B(H 15,C 1) 1.0695 -0.000778 0.0010 1.0705 + 17. B(H 16,C 2) 1.0705 -0.000813 0.0010 1.0715 + 18. B(H 17,C 3) 1.0713 -0.000810 0.0011 1.0724 + 19. B(H 18,C 4) 1.0800 -0.000748 0.0011 1.0811 + 20. B(H 19,C 4) 1.0771 -0.000783 0.0001 1.0772 + 21. B(H 20,C 4) 1.0811 -0.000588 0.0008 1.0818 + 22. A(C 5,C 0,H 14) 118.59 0.001446 -0.60 117.98 + 23. A(C 2,C 0,C 5) 121.19 -0.000434 0.10 121.29 + 24. A(C 2,C 0,H 14) 120.22 -0.001014 0.50 120.72 + 25. A(C 3,C 1,C 6) 119.92 -0.000214 -0.03 119.88 + 26. A(C 6,C 1,H 15) 119.11 0.001103 -0.40 118.71 + 27. A(C 3,C 1,H 15) 120.97 -0.000892 0.43 121.40 + 28. A(C 3,C 2,H 16) 120.47 0.000118 0.05 120.51 + 29. A(C 0,C 2,H 16) 119.96 -0.000002 0.02 119.99 + 30. A(C 0,C 2,C 3) 119.57 -0.000116 -0.07 119.50 + 31. A(C 1,C 3,H 17) 119.72 0.000327 -0.13 119.59 + 32. A(C 1,C 3,C 2) 120.05 -0.000252 0.05 120.10 + 33. A(C 2,C 3,H 17) 120.23 -0.000075 0.08 120.31 + 34. A(H 18,C 4,H 20) 108.38 0.000729 -0.81 107.57 + 35. A(C 11,C 4,H 20) 109.96 0.000141 -0.00 109.96 + 36. A(H 18,C 4,H 19) 109.97 -0.000296 0.51 110.48 + 37. A(C 11,C 4,H 19) 109.52 -0.000142 0.05 109.57 + 38. A(H 19,C 4,H 20) 109.68 -0.000300 0.39 110.07 + 39. A(C 11,C 4,H 18) 109.32 -0.000124 -0.13 109.19 + 40. A(C 0,C 5,C 10) 116.16 0.000800 -0.09 116.07 + 41. A(C 0,C 5,C 6) 118.21 0.000597 -0.15 118.06 + 42. A(C 6,C 5,C 10) 125.63 -0.001399 0.23 125.86 + 43. A(C 5,C 6,O 12) 122.12 -0.001734 0.01 122.12 + 44. A(C 1,C 6,O 12) 116.71 0.001312 -0.10 116.61 + 45. A(C 1,C 6,C 5) 121.07 0.000418 0.08 121.15 + 46. A(C 10,O 9,H 13) 111.23 -0.002694 1.96 113.19 + 47. A(O 7,C 10,O 9) 119.76 -0.000995 0.17 119.93 + 48. A(C 5,C 10,O 9) 116.52 0.000725 0.06 116.58 + 49. A(C 5,C 10,O 7) 123.55 -0.000161 -0.15 123.40 + 50. A(C 4,C 11,O 12) 110.90 0.001222 0.03 110.93 + 51. A(C 4,C 11,O 8) 126.92 0.000036 0.64 127.55 + 52. A(O 8,C 11,O 12) 122.15 -0.001278 -0.66 121.48 + 53. A(C 6,O 12,C 11) 122.26 -0.002752 1.75 124.01 + 54. D(C 3,C 2,C 0,H 14) -179.76 0.000225 -0.41 -180.18 + 55. D(H 16,C 2,C 0,C 5) 179.85 -0.000179 0.33 180.18 + 56. D(H 16,C 2,C 0,H 14) 0.12 0.000140 -0.25 -0.13 + 57. D(C 3,C 2,C 0,C 5) -0.03 -0.000094 0.17 0.14 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000124 0.12 180.08 + 59. D(C 1,C 3,C 2,H 16) -179.95 0.000009 -0.10 -180.05 + 60. D(C 2,C 3,C 1,C 6) 0.01 -0.000030 -0.08 -0.07 + 61. D(H 17,C 3,C 2,H 16) 0.10 0.000103 -0.30 -0.21 + 62. D(H 17,C 3,C 2,C 0) 179.98 0.000017 -0.14 179.84 + 63. D(C 2,C 3,C 1,H 15) -179.30 0.000224 -0.33 -179.63 + 64. D(H 17,C 3,C 1,H 15) 0.65 0.000131 -0.12 0.53 + 65. D(C 1,C 3,C 2,C 0) -0.07 -0.000077 0.06 -0.01 + 66. D(C 6,C 5,C 0,H 14) 179.92 0.000045 0.22 180.14 + 67. D(C 10,C 5,C 0,C 2) -179.15 0.000646 -0.94 -180.09 + 68. D(C 6,C 5,C 0,C 2) 0.18 0.000365 -0.37 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.59 0.000325 -0.36 0.23 + 70. D(O 12,C 6,C 5,C 10) -4.81 -0.000786 0.79 -4.03 + 71. D(C 1,C 6,C 5,C 10) 179.02 -0.000769 0.98 180.00 + 72. D(C 1,C 6,C 5,C 0) -0.25 -0.000477 0.35 0.10 + 73. D(O 12,C 6,C 1,H 15) 3.11 0.000177 0.30 3.41 + 74. D(O 12,C 6,C 1,C 3) -176.22 0.000441 0.05 -176.16 + 75. D(O 12,C 6,C 5,C 0) 175.92 -0.000494 0.15 176.08 + 76. D(C 5,C 6,C 1,H 15) 179.48 0.000050 0.12 179.60 + 77. D(C 5,C 6,C 1,C 3) 0.15 0.000314 -0.13 0.02 + 78. D(O 7,C 10,O 9,H 13) 3.02 0.002639 -3.80 -0.78 + 79. D(C 5,C 10,O 9,H 13) 178.49 -0.003192 5.37 183.86 + 80. D(O 9,C 10,C 5,C 6) 1.23 0.002941 -5.61 -4.38 + 81. D(O 9,C 10,C 5,C 0) -179.50 0.002653 -4.99 -184.48 + 82. D(O 7,C 10,C 5,C 6) 176.51 -0.003173 4.13 180.63 + 83. D(O 7,C 10,C 5,C 0) -4.22 -0.003461 4.75 0.53 + 84. D(O 8,C 11,C 4,H 18) -122.57 0.000102 0.12 -122.45 + 85. D(O 12,C 11,C 4,H 20) -59.38 -0.000140 0.45 -58.93 + 86. D(O 12,C 11,C 4,H 19) -179.97 0.000232 -0.06 -180.02 + 87. D(O 12,C 11,C 4,H 18) 59.49 0.000760 -0.63 58.86 + 88. D(O 8,C 11,C 4,H 20) 118.56 -0.000798 1.20 119.77 + 89. D(O 8,C 11,C 4,H 19) -2.02 -0.000425 0.69 -1.33 + 90. D(C 6,O 12,C 11,O 8) 6.05 -0.000721 3.21 9.25 + 91. D(C 6,O 12,C 11,C 4) -175.90 -0.001314 4.05 -171.85 + 92. D(C 11,O 12,C 6,C 5) 77.89 -0.000017 -2.28 75.61 + 93. D(C 11,O 12,C 6,C 1) -105.78 -0.000059 -2.46 -108.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082393 -0.177594 0.281530 + C 0.767345 2.108380 -0.539231 + C 2.808184 0.963662 0.002521 + C 2.145614 2.111150 -0.409626 + C -3.620077 0.897061 -0.064778 + C 0.694127 -0.202071 0.154759 + C 0.053472 0.962814 -0.259551 + O 0.640648 -2.468854 0.848684 + O -1.947989 1.202712 1.650535 + O -1.315772 -1.489623 0.450808 + C 0.036168 -1.480798 0.480268 + C -2.253606 1.045567 0.497489 + O -1.313532 1.010610 -0.490523 + H -1.691289 -2.320071 0.725383 + H 2.573804 -1.074576 0.598082 + H 0.235542 2.979937 -0.861155 + H 3.874841 0.958195 0.104236 + H 2.696199 3.005317 -0.627161 + H -3.684511 -0.040674 -0.598873 + H -4.343524 0.926978 0.732711 + H -3.815857 1.690558 -0.773588 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935152 -0.335605 0.532015 + 1 C 6.0000 0 12.011 1.450071 3.984261 -1.018999 + 2 C 6.0000 0 12.011 5.306699 1.821056 0.004763 + 3 C 6.0000 0 12.011 4.054622 3.989495 -0.774081 + 4 C 6.0000 0 12.011 -6.840954 1.695201 -0.122412 + 5 C 6.0000 0 12.011 1.311710 -0.381859 0.292452 + 6 C 6.0000 0 12.011 0.101048 1.819455 -0.490481 + 7 O 8.0000 0 15.999 1.210649 -4.665458 1.603781 + 8 O 8.0000 0 15.999 -3.681166 2.272796 3.119059 + 9 O 8.0000 0 15.999 -2.486449 -2.814979 0.851904 + 10 C 6.0000 0 12.011 0.068348 -2.798303 0.907576 + 11 C 6.0000 0 12.011 -4.258698 1.975836 0.940118 + 12 O 8.0000 0 15.999 -2.482216 1.909776 -0.926955 + 13 H 1.0000 0 1.008 -3.196072 -4.384298 1.370775 + 14 H 1.0000 0 1.008 4.863785 -2.030654 1.130211 + 15 H 1.0000 0 1.008 0.445110 5.631265 -1.627347 + 16 H 1.0000 0 1.008 7.322388 1.810726 0.196977 + 17 H 1.0000 0 1.008 5.095077 5.679227 -1.185162 + 18 H 1.0000 0 1.008 -6.962718 -0.076863 -1.131706 + 19 H 1.0000 0 1.008 -8.208070 1.751734 1.384623 + 20 H 1.0000 0 1.008 -7.210924 3.194692 -1.461869 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762007 0.000 0.000 + C 1 2 0 1.380972 60.410 0.000 + C 2 1 3 1.384352 59.987 0.000 + C 2 1 3 4.576228 101.923 186.358 + C 1 2 3 1.394257 60.885 180.131 + C 2 1 3 1.378462 59.898 179.919 + O 6 1 2 2.371223 90.724 180.260 + O 5 2 1 2.414870 51.413 66.322 + O 8 6 1 2.223686 63.032 177.429 + C 8 6 1 1.215475 31.287 180.449 + C 9 5 2 1.203167 29.175 343.757 + O 12 9 5 1.364232 121.491 178.597 + H 10 8 6 0.951865 84.910 182.193 + H 1 2 3 1.070638 178.856 188.136 + H 2 1 3 1.070542 178.572 167.378 + H 3 1 2 1.071509 119.986 180.050 + H 4 2 1 1.072381 119.594 180.159 + H 5 2 1 1.081091 103.622 308.455 + H 5 2 1 1.077153 135.506 87.943 + H 5 2 1 1.081841 84.918 201.589 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219436 0.000 0.000 + C 1 2 0 2.609660 60.410 0.000 + C 2 1 3 2.616046 59.987 0.000 + C 2 1 3 8.647818 101.923 186.358 + C 1 2 3 2.634764 60.885 180.131 + C 2 1 3 2.604915 59.898 179.919 + O 6 1 2 4.480962 90.724 180.260 + O 5 2 1 4.563443 51.413 66.322 + O 8 6 1 4.202157 63.032 177.429 + C 8 6 1 2.296915 31.287 180.449 + C 9 5 2 2.273657 29.175 343.757 + O 12 9 5 2.578024 121.491 178.597 + H 10 8 6 1.798765 84.910 182.193 + H 1 2 3 2.023212 178.856 188.136 + H 2 1 3 2.023031 178.572 167.378 + H 3 1 2 2.024859 119.986 180.050 + H 4 2 1 2.026506 119.594 180.159 + H 5 2 1 2.042966 103.622 308.455 + H 5 2 1 2.035524 135.506 87.943 + H 5 2 1 2.044382 84.918 201.589 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.947e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6661115722 0.000000000000 0.01458978 0.00047783 0.0322041 0.7000 + 1 -644.6679719390 -0.001860366785 0.01228398 0.00041308 0.0261047 0.7000 + ***Turning on DIIS*** + 2 -644.6695574253 -0.001585486290 0.03071853 0.00106102 0.0206189 0.0000 + 3 -644.6732532336 -0.003695808359 0.00725031 0.00029853 0.0071120 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -644.67573284 -0.0024796054 0.001593 0.001593 0.003112 0.000106 + *** Restarting incremental Fock matrix formation *** + 5 -644.67490597 0.0008268740 0.000626 0.001165 0.001495 0.000053 + 6 -644.67491991 -0.0000139498 0.000369 0.001717 0.001602 0.000069 + 7 -644.67492607 -0.0000061545 0.000122 0.000115 0.000545 0.000017 + 8 -644.67492698 -0.0000009075 0.000046 0.000063 0.000222 0.000007 + 9 -644.67492710 -0.0000001215 0.000018 0.000066 0.000090 0.000004 + 10 -644.67492712 -0.0000000253 0.000005 0.000012 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -644.67492713 Eh -17542.49661 eV + Last Energy change ... -2.8965e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5589e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.674927126369 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001082799 0.001303291 0.000331861 + 2 C : -0.001933999 -0.002395531 0.000668350 + 3 C : -0.000295214 -0.000646685 -0.000044464 + 4 C : -0.000447040 -0.000498699 -0.000262279 + 5 C : 0.000379346 -0.000121001 0.000281497 + 6 C : 0.000129861 0.000167093 0.003486972 + 7 C : 0.003126497 0.002786978 -0.001045611 + 8 O : -0.001013425 0.002612385 0.004637728 + 9 O : 0.002759748 -0.001570375 -0.005337209 + 10 O : -0.002498763 -0.003815640 0.006752724 + 11 C : 0.003521186 -0.000752955 -0.013761133 + 12 C : -0.002917136 0.000620981 -0.001176363 + 13 O : 0.000109308 -0.000134050 0.007431000 + 14 H : -0.000782490 0.002838242 -0.001166206 + 15 H : -0.000138969 -0.000217258 -0.000189341 + 16 H : 0.000018783 0.000086068 0.000002853 + 17 H : -0.000019694 -0.000158830 -0.000089552 + 18 H : -0.000115001 0.000114406 0.000133639 + 19 H : 0.000131467 0.000228966 -0.000552370 + 20 H : 0.000839024 -0.000007808 0.000074277 + 21 H : 0.000229309 -0.000439579 -0.000176374 + +Norm of the cartesian gradient ... 0.021419136 +RMS gradient ... 0.002698557 +MAX gradient ... 0.013761133 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.682 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.804 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.674927126 Eh +Current gradient norm .... 0.021419136 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989359076 +Lowest eigenvalues of augmented Hessian: + -0.001623549 0.012900164 0.013542239 0.015537311 0.019610956 +Length of the computed step .... 0.147059242 +The final length of the internal step .... 0.147059242 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0152493330 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0714883451 RMS(Int)= 1.5934152531 + Iter 1: RMS(Cart)= 0.0026108057 RMS(Int)= 0.0015142765 + Iter 2: RMS(Cart)= 0.0001841465 RMS(Int)= 0.0000493373 + Iter 3: RMS(Cart)= 0.0000148552 RMS(Int)= 0.0000087463 + Iter 4: RMS(Cart)= 0.0000010901 RMS(Int)= 0.0000003138 + Iter 5: RMS(Cart)= 0.0000000889 RMS(Int)= 0.0000000525 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00010983 0.00000500 NO + RMS gradient 0.00173732 0.00010000 NO + MAX gradient 0.00599996 0.00030000 NO + RMS step 0.01524933 0.00200000 NO + MAX step 0.06668650 0.00400000 NO + .................................................... + Max(Bonds) 0.0053 Max(Angles) 0.80 + Max(Dihed) 3.82 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3810 -0.000858 0.0007 1.3817 + 2. B(C 3,C 2) 1.3877 0.000130 -0.0002 1.3874 + 3. B(C 3,C 1) 1.3844 -0.000390 0.0003 1.3847 + 4. B(C 5,C 0) 1.3943 -0.001705 0.0011 1.3953 + 5. B(C 6,C 5) 1.3925 -0.002255 0.0015 1.3940 + 6. B(C 6,C 1) 1.3785 -0.003580 0.0026 1.3810 + 7. B(C 10,C 5) 1.4745 -0.001201 0.0013 1.4758 + 8. B(C 10,O 9) 1.3523 0.003165 -0.0013 1.3510 + 9. B(C 10,O 7) 1.2155 -0.001222 0.0005 1.2160 + 10. B(C 11,O 8) 1.2032 -0.004619 0.0020 1.2051 + 11. B(C 11,C 4) 1.4851 -0.001278 0.0019 1.4869 + 12. B(O 12,C 11) 1.3642 -0.006000 0.0053 1.3696 + 13. B(O 12,C 6) 1.3872 -0.001649 0.0028 1.3900 + 14. B(H 13,O 9) 0.9519 -0.002504 0.0027 0.9546 + 15. B(H 14,C 0) 1.0706 0.000062 -0.0003 1.0704 + 16. B(H 15,C 1) 1.0705 0.000060 -0.0002 1.0703 + 17. B(H 16,C 2) 1.0715 -0.000027 -0.0001 1.0714 + 18. B(H 17,C 3) 1.0724 0.000009 -0.0002 1.0722 + 19. B(H 18,C 4) 1.0811 0.000066 -0.0002 1.0809 + 20. B(H 19,C 4) 1.0772 -0.000509 0.0007 1.0778 + 21. B(H 20,C 4) 1.0818 -0.000248 0.0001 1.0819 + 22. A(C 5,C 0,H 14) 117.98 -0.000082 0.14 118.12 + 23. A(C 2,C 0,C 5) 121.30 -0.000270 0.00 121.30 + 24. A(C 2,C 0,H 14) 120.72 0.000352 -0.14 120.58 + 25. A(C 3,C 1,C 6) 119.89 -0.000753 0.08 119.97 + 26. A(C 6,C 1,H 15) 118.71 0.000437 0.04 118.75 + 27. A(C 3,C 1,H 15) 121.41 0.000314 -0.12 121.28 + 28. A(C 3,C 2,H 16) 120.51 0.000302 -0.04 120.48 + 29. A(C 0,C 2,H 16) 119.99 0.000046 -0.00 119.99 + 30. A(C 0,C 2,C 3) 119.50 -0.000348 0.04 119.54 + 31. A(C 1,C 3,H 17) 119.59 -0.000066 0.04 119.63 + 32. A(C 1,C 3,C 2) 120.10 -0.000114 -0.01 120.09 + 33. A(C 2,C 3,H 17) 120.31 0.000181 -0.03 120.27 + 34. A(H 18,C 4,H 20) 107.56 -0.000368 0.24 107.80 + 35. A(C 11,C 4,H 20) 109.95 0.000055 -0.03 109.93 + 36. A(H 18,C 4,H 19) 110.48 0.000488 -0.19 110.29 + 37. A(C 11,C 4,H 19) 109.57 -0.000844 0.09 109.66 + 38. A(H 19,C 4,H 20) 110.07 0.000520 -0.15 109.92 + 39. A(C 11,C 4,H 18) 109.19 0.000162 0.04 109.23 + 40. A(C 0,C 5,C 10) 116.07 0.000879 -0.09 115.98 + 41. A(C 0,C 5,C 6) 118.06 -0.000096 0.03 118.10 + 42. A(C 6,C 5,C 10) 125.87 -0.000783 0.06 125.92 + 43. A(C 5,C 6,O 12) 122.12 -0.002801 0.30 122.43 + 44. A(C 1,C 6,O 12) 116.61 0.001206 -0.13 116.48 + 45. A(C 1,C 6,C 5) 121.15 0.001581 -0.16 120.99 + 46. A(C 10,O 9,H 13) 113.19 0.003474 -0.80 112.39 + 47. A(O 7,C 10,O 9) 119.90 -0.001137 0.05 119.95 + 48. A(C 5,C 10,O 9) 116.55 0.001671 -0.17 116.37 + 49. A(C 5,C 10,O 7) 123.37 -0.001078 0.12 123.49 + 50. A(C 4,C 11,O 12) 110.93 0.001707 -0.18 110.75 + 51. A(C 4,C 11,O 8) 127.56 0.003696 -0.48 127.08 + 52. A(O 8,C 11,O 12) 121.49 -0.005386 0.65 122.14 + 53. A(C 6,O 12,C 11) 124.01 0.002194 -0.58 123.43 + 54. D(C 3,C 2,C 0,H 14) 179.82 0.000154 -0.20 179.62 + 55. D(H 16,C 2,C 0,C 5) -179.82 0.000099 -0.06 -179.88 + 56. D(H 16,C 2,C 0,H 14) -0.14 0.000023 -0.05 -0.19 + 57. D(C 3,C 2,C 0,C 5) 0.14 0.000230 -0.21 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.92 -0.000107 0.17 -179.75 + 59. D(C 1,C 3,C 2,H 16) 179.95 -0.000061 0.06 180.01 + 60. D(C 2,C 3,C 1,C 6) -0.07 -0.000091 0.19 0.12 + 61. D(H 17,C 3,C 2,H 16) -0.21 -0.000045 0.08 -0.12 + 62. D(H 17,C 3,C 2,C 0) 179.84 -0.000176 0.24 180.07 + 63. D(C 2,C 3,C 1,H 15) -179.63 0.000203 -0.21 -179.84 + 64. D(H 17,C 3,C 1,H 15) 0.52 0.000186 -0.23 0.29 + 65. D(C 1,C 3,C 2,C 0) -0.01 -0.000192 0.21 0.21 + 66. D(C 6,C 5,C 0,H 14) -179.87 0.000088 -0.20 -180.07 + 67. D(C 10,C 5,C 0,C 2) 179.91 0.000434 -0.73 179.18 + 68. D(C 6,C 5,C 0,C 2) -0.18 0.000015 -0.19 -0.37 + 69. D(C 10,C 5,C 0,H 14) 0.23 0.000506 -0.74 -0.51 + 70. D(O 12,C 6,C 5,C 10) -4.03 -0.000945 1.56 -2.47 + 71. D(C 1,C 6,C 5,C 10) 179.99 -0.000766 1.19 181.18 + 72. D(C 1,C 6,C 5,C 0) 0.10 -0.000304 0.59 0.69 + 73. D(O 12,C 6,C 1,H 15) 3.41 0.000385 -0.57 2.84 + 74. D(O 12,C 6,C 1,C 3) -176.16 0.000672 -0.96 -177.13 + 75. D(O 12,C 6,C 5,C 0) 176.07 -0.000483 0.97 177.04 + 76. D(C 5,C 6,C 1,H 15) 179.60 0.000059 -0.20 179.39 + 77. D(C 5,C 6,C 1,C 3) 0.03 0.000345 -0.60 -0.58 + 78. D(O 7,C 10,O 9,H 13) -0.85 -0.003669 2.25 1.40 + 79. D(C 5,C 10,O 9,H 13) -176.08 0.003390 -2.21 -178.29 + 80. D(O 9,C 10,C 5,C 6) -4.35 -0.003838 3.24 -1.11 + 81. D(O 9,C 10,C 5,C 0) 175.55 -0.004293 3.82 179.37 + 82. D(O 7,C 10,C 5,C 6) -179.40 0.003486 -1.44 -180.83 + 83. D(O 7,C 10,C 5,C 0) 0.50 0.003031 -0.85 -0.35 + 84. D(O 8,C 11,C 4,H 18) -122.44 0.000158 0.03 -122.41 + 85. D(O 12,C 11,C 4,H 20) -58.94 -0.000310 0.21 -58.73 + 86. D(O 12,C 11,C 4,H 19) 179.96 -0.000450 0.36 180.32 + 87. D(O 12,C 11,C 4,H 18) 58.85 -0.000628 0.51 59.35 + 88. D(O 8,C 11,C 4,H 20) 119.78 0.000477 -0.27 119.51 + 89. D(O 8,C 11,C 4,H 19) -1.32 0.000336 -0.12 -1.44 + 90. D(C 6,O 12,C 11,O 8) 9.30 -0.001162 0.82 10.12 + 91. D(C 6,O 12,C 11,C 4) -171.89 -0.000303 0.32 -171.58 + 92. D(C 11,O 12,C 6,C 5) 75.61 -0.002039 3.04 78.65 + 93. D(C 11,O 12,C 6,C 1) -108.24 -0.002186 3.40 -104.84 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.083429 -0.175166 0.308573 + C 0.759097 2.090432 -0.555700 + C 2.802542 0.970343 0.026217 + C 2.135979 2.106404 -0.409718 + C -3.626906 0.916507 -0.033657 + C 0.695958 -0.213741 0.165661 + C 0.047788 0.942960 -0.264785 + O 0.659816 -2.490386 0.840690 + O -1.943830 1.341153 1.643034 + O -1.295504 -1.546009 0.359134 + C 0.049194 -1.502078 0.481498 + C -2.252346 1.097226 0.503869 + O -1.322208 0.987716 -0.495417 + H -1.655066 -2.396313 0.601775 + H 2.581294 -1.062828 0.640107 + H 0.225842 2.955049 -0.892915 + H 3.867725 0.975932 0.141456 + H 2.682463 3.001397 -0.633273 + H -3.704222 -0.059101 -0.492569 + H -4.344094 1.011627 0.765270 + H -3.824772 1.657555 -0.796730 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.937110 -0.331016 0.583118 + 1 C 6.0000 0 12.011 1.434486 3.950345 -1.050121 + 2 C 6.0000 0 12.011 5.296037 1.833682 0.049542 + 3 C 6.0000 0 12.011 4.036416 3.980528 -0.774255 + 4 C 6.0000 0 12.011 -6.853860 1.731947 -0.063603 + 5 C 6.0000 0 12.011 1.315170 -0.403912 0.313055 + 6 C 6.0000 0 12.011 0.090306 1.781936 -0.500370 + 7 O 8.0000 0 15.999 1.246871 -4.706147 1.588673 + 8 O 8.0000 0 15.999 -3.673306 2.534411 3.104883 + 9 O 8.0000 0 15.999 -2.448147 -2.921534 0.678665 + 10 C 6.0000 0 12.011 0.092963 -2.838517 0.909899 + 11 C 6.0000 0 12.011 -4.256317 2.073456 0.952175 + 12 O 8.0000 0 15.999 -2.498610 1.866514 -0.936202 + 13 H 1.0000 0 1.008 -3.127621 -4.528376 1.137190 + 14 H 1.0000 0 1.008 4.877938 -2.008453 1.209627 + 15 H 1.0000 0 1.008 0.426780 5.584234 -1.687364 + 16 H 1.0000 0 1.008 7.308942 1.844245 0.267313 + 17 H 1.0000 0 1.008 5.069120 5.671818 -1.196713 + 18 H 1.0000 0 1.008 -6.999966 -0.111684 -0.930820 + 19 H 1.0000 0 1.008 -8.209149 1.911698 1.446150 + 20 H 1.0000 0 1.008 -7.227771 3.132325 -1.505601 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762926 0.000 0.000 + C 1 2 0 1.381680 60.377 0.000 + C 2 1 3 1.384691 59.991 0.103 + C 2 1 3 4.570302 102.336 187.798 + C 1 2 3 1.395345 60.923 180.028 + C 2 1 3 1.381045 59.978 180.321 + O 6 1 2 2.374885 90.718 179.070 + O 5 2 1 2.413372 50.572 68.901 + O 8 6 1 2.224189 62.923 179.511 + C 8 6 1 1.215989 31.190 179.692 + C 9 5 2 1.205146 29.441 343.166 + O 12 9 5 1.369570 122.141 178.047 + H 10 8 6 0.954556 84.139 181.492 + H 1 2 3 1.070387 179.012 194.119 + H 2 1 3 1.070344 178.705 170.338 + H 3 1 2 1.071413 119.986 180.093 + H 4 2 1 1.072209 119.634 180.030 + H 5 2 1 1.080920 104.595 311.534 + H 5 2 1 1.077817 134.473 90.803 + H 5 2 1 1.081935 85.355 204.331 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.221173 0.000 0.000 + C 1 2 0 2.610997 60.377 0.000 + C 2 1 3 2.616687 59.991 0.103 + C 2 1 3 8.636619 102.336 187.798 + C 1 2 3 2.636820 60.923 180.028 + C 2 1 3 2.609798 59.978 180.321 + O 6 1 2 4.487882 90.718 179.070 + O 5 2 1 4.560612 50.572 68.901 + O 8 6 1 4.203108 62.923 179.511 + C 8 6 1 2.297886 31.190 179.692 + C 9 5 2 2.277396 29.441 343.166 + O 12 9 5 2.588113 122.141 178.047 + H 10 8 6 1.803849 84.139 181.492 + H 1 2 3 2.022738 179.012 194.119 + H 2 1 3 2.022658 178.705 170.338 + H 3 1 2 2.024678 119.986 180.093 + H 4 2 1 2.026181 119.634 180.030 + H 5 2 1 2.042642 104.595 311.534 + H 5 2 1 2.036780 134.473 90.803 + H 5 2 1 2.044561 85.355 204.331 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.959e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6647772815 0.000000000000 0.00777498 0.00031737 0.0607445 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.66703058 -0.0022532975 0.002874 0.002874 0.024586 0.000942 + *** Restarting incremental Fock matrix formation *** + 2 -644.67442396 -0.0073933835 0.004032 0.005003 0.009970 0.000324 + 3 -644.67533298 -0.0009090204 0.001827 0.004033 0.006412 0.000222 + 4 -644.67549870 -0.0001657146 0.000398 0.000738 0.001099 0.000059 + 5 -644.67550709 -0.0000083917 0.000278 0.000353 0.000483 0.000024 + 6 -644.67551148 -0.0000043945 0.000108 0.000371 0.000384 0.000016 + 7 -644.67551219 -0.0000007023 0.000032 0.000119 0.000129 0.000005 + 8 -644.67551225 -0.0000000605 0.000012 0.000040 0.000045 0.000002 + 9 -644.67551226 -0.0000000177 0.000008 0.000018 0.000027 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -644.67551227 Eh -17542.51253 eV + Last Energy change ... -2.3097e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1074e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 54 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675512266459 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000705467 -0.000187544 0.000369870 + 2 C : -0.001441177 -0.000719119 -0.000502210 + 3 C : 0.000096314 0.000166188 -0.000015086 + 4 C : 0.000230175 -0.000136341 0.000043857 + 5 C : 0.000253431 0.000020850 -0.000229376 + 6 C : 0.000660622 -0.000221482 0.000817801 + 7 C : 0.001598146 0.000416158 -0.000066828 + 8 O : -0.000270305 0.000219656 0.000508810 + 9 O : 0.000292659 0.001020241 -0.000730040 + 10 O : -0.000504341 -0.002052062 -0.000146715 + 11 C : 0.001248991 0.000660202 -0.001857534 + 12 C : -0.001334137 -0.000166184 0.000507984 + 13 O : -0.000027312 0.000690547 0.001151623 + 14 H : -0.000455506 0.000316202 0.000099963 + 15 H : 0.000130810 0.000175533 -0.000121864 + 16 H : 0.000284537 0.000072660 0.000050367 + 17 H : -0.000104246 -0.000073639 -0.000123122 + 18 H : -0.000069621 -0.000059914 0.000126944 + 19 H : -0.000063432 0.000032722 -0.000064562 + 20 H : 0.000176591 -0.000082906 0.000075913 + 21 H : 0.000003269 -0.000091770 0.000104204 + +Norm of the cartesian gradient ... 0.004906069 +RMS gradient ... 0.000618107 +MAX gradient ... 0.002052062 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.602 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.723 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675512266 Eh +Current gradient norm .... 0.004906069 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991394309 +Lowest eigenvalues of augmented Hessian: + -0.000534920 0.012896640 0.013793763 0.015507058 0.019527439 +Length of the computed step .... 0.132045951 +The final length of the internal step .... 0.132045951 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0136925273 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0555024425 RMS(Int)= 1.5927658238 + Iter 1: RMS(Cart)= 0.0021671883 RMS(Int)= 0.0013609073 + Iter 2: RMS(Cart)= 0.0001503593 RMS(Int)= 0.0000444560 + Iter 3: RMS(Cart)= 0.0000110989 RMS(Int)= 0.0000073230 + Iter 4: RMS(Cart)= 0.0000008417 RMS(Int)= 0.0000003307 + Iter 5: RMS(Cart)= 0.0000000610 RMS(Int)= 0.0000000440 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00058514 0.00000500 NO + RMS gradient 0.00064037 0.00010000 NO + MAX gradient 0.00207583 0.00030000 NO + RMS step 0.01369253 0.00200000 NO + MAX step 0.05760582 0.00400000 NO + .................................................... + Max(Bonds) 0.0025 Max(Angles) 0.77 + Max(Dihed) 3.30 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3817 -0.000100 0.0006 1.3823 + 2. B(C 3,C 2) 1.3874 -0.000336 0.0002 1.3876 + 3. B(C 3,C 1) 1.3847 0.000041 0.0003 1.3849 + 4. B(C 5,C 0) 1.3953 -0.000437 0.0007 1.3961 + 5. B(C 6,C 5) 1.3940 0.001067 -0.0003 1.3937 + 6. B(C 6,C 1) 1.3810 -0.000953 0.0019 1.3829 + 7. B(C 10,C 5) 1.4758 0.000440 0.0002 1.4760 + 8. B(C 10,O 9) 1.3510 0.001016 -0.0009 1.3501 + 9. B(C 10,O 7) 1.2160 -0.000164 0.0003 1.2163 + 10. B(C 11,O 8) 1.2051 -0.000409 0.0010 1.2061 + 11. B(C 11,C 4) 1.4869 -0.000286 0.0015 1.4885 + 12. B(O 12,C 11) 1.3696 0.000269 0.0025 1.3720 + 13. B(O 12,C 6) 1.3900 0.000600 0.0015 1.3915 + 14. B(H 13,O 9) 0.9546 -0.000085 0.0016 0.9562 + 15. B(H 14,C 0) 1.0704 -0.000122 0.0003 1.0706 + 16. B(H 15,C 1) 1.0703 -0.000099 0.0002 1.0706 + 17. B(H 16,C 2) 1.0714 -0.000117 0.0003 1.0717 + 18. B(H 17,C 3) 1.0722 -0.000112 0.0002 1.0724 + 19. B(H 18,C 4) 1.0809 0.000003 0.0000 1.0810 + 20. B(H 19,C 4) 1.0778 -0.000069 0.0006 1.0784 + 21. B(H 20,C 4) 1.0819 -0.000137 0.0003 1.0822 + 22. A(C 5,C 0,H 14) 118.12 0.000098 0.14 118.26 + 23. A(C 2,C 0,C 5) 121.30 0.000218 -0.05 121.25 + 24. A(C 2,C 0,H 14) 120.58 -0.000318 -0.09 120.49 + 25. A(C 3,C 1,C 6) 119.97 -0.000007 0.03 120.00 + 26. A(C 6,C 1,H 15) 118.75 0.000285 0.05 118.80 + 27. A(C 3,C 1,H 15) 121.29 -0.000278 -0.08 121.20 + 28. A(C 3,C 2,H 16) 120.47 0.000035 -0.03 120.44 + 29. A(C 0,C 2,H 16) 119.99 -0.000038 -0.00 119.98 + 30. A(C 0,C 2,C 3) 119.54 0.000003 0.03 119.57 + 31. A(C 1,C 3,H 17) 119.63 -0.000026 0.04 119.67 + 32. A(C 1,C 3,C 2) 120.09 0.000050 -0.01 120.08 + 33. A(C 2,C 3,H 17) 120.27 -0.000024 -0.02 120.25 + 34. A(H 18,C 4,H 20) 107.80 -0.000055 0.23 108.03 + 35. A(C 11,C 4,H 20) 109.92 0.000063 -0.02 109.90 + 36. A(H 18,C 4,H 19) 110.29 0.000022 -0.15 110.14 + 37. A(C 11,C 4,H 19) 109.66 -0.000277 0.06 109.72 + 38. A(H 19,C 4,H 20) 109.92 0.000103 -0.13 109.78 + 39. A(C 11,C 4,H 18) 109.23 0.000151 0.02 109.25 + 40. A(C 0,C 5,C 10) 115.98 -0.001311 0.15 116.12 + 41. A(C 0,C 5,C 6) 118.10 -0.000448 0.08 118.18 + 42. A(C 6,C 5,C 10) 125.92 0.001757 -0.23 125.69 + 43. A(C 5,C 6,O 12) 122.43 0.001289 -0.05 122.37 + 44. A(C 1,C 6,O 12) 116.48 -0.001465 0.13 116.62 + 45. A(C 1,C 6,C 5) 121.00 0.000179 -0.08 120.92 + 46. A(C 10,O 9,H 13) 112.39 0.000910 -0.77 111.61 + 47. A(O 7,C 10,O 9) 120.01 -0.001212 0.14 120.15 + 48. A(C 5,C 10,O 9) 116.44 0.002076 -0.30 116.14 + 49. A(C 5,C 10,O 7) 123.55 -0.000865 0.20 123.75 + 50. A(C 4,C 11,O 12) 110.75 0.000182 -0.11 110.64 + 51. A(C 4,C 11,O 8) 127.08 0.000469 -0.32 126.76 + 52. A(O 8,C 11,O 12) 122.14 -0.000661 0.44 122.58 + 53. A(C 6,O 12,C 11) 123.43 0.001172 -0.73 122.70 + 54. D(C 3,C 2,C 0,H 14) 179.62 -0.000327 0.60 180.21 + 55. D(H 16,C 2,C 0,C 5) -179.88 0.000168 -0.34 -180.22 + 56. D(H 16,C 2,C 0,H 14) -0.19 -0.000151 0.29 0.11 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000008 -0.03 -0.11 + 58. D(H 17,C 3,C 1,C 6) -179.75 0.000173 -0.26 -180.01 + 59. D(C 1,C 3,C 2,H 16) -179.99 -0.000050 0.15 -179.84 + 60. D(C 2,C 3,C 1,C 6) 0.11 0.000066 -0.07 0.04 + 61. D(H 17,C 3,C 2,H 16) -0.13 -0.000157 0.34 0.21 + 62. D(H 17,C 3,C 2,C 0) -179.93 0.000019 0.04 -179.89 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000226 0.32 -179.53 + 64. D(H 17,C 3,C 1,H 15) 0.29 -0.000119 0.13 0.42 + 65. D(C 1,C 3,C 2,C 0) 0.21 0.000126 -0.15 0.05 + 66. D(C 6,C 5,C 0,H 14) 179.93 0.000023 -0.20 179.73 + 67. D(C 10,C 5,C 0,C 2) 179.19 -0.000688 1.24 180.43 + 68. D(C 6,C 5,C 0,C 2) -0.37 -0.000290 0.43 0.07 + 69. D(C 10,C 5,C 0,H 14) -0.51 -0.000376 0.60 0.09 + 70. D(O 12,C 6,C 5,C 10) -2.47 0.000945 -1.48 -3.95 + 71. D(C 1,C 6,C 5,C 10) -178.81 0.000944 -1.54 -180.36 + 72. D(C 1,C 6,C 5,C 0) 0.69 0.000485 -0.66 0.03 + 73. D(O 12,C 6,C 1,H 15) 2.84 -0.000189 0.04 2.87 + 74. D(O 12,C 6,C 1,C 3) -177.13 -0.000473 0.44 -176.69 + 75. D(O 12,C 6,C 5,C 0) 177.04 0.000486 -0.60 176.44 + 76. D(C 5,C 6,C 1,H 15) 179.39 -0.000095 0.09 179.48 + 77. D(C 5,C 6,C 1,C 3) -0.57 -0.000380 0.49 -0.08 + 78. D(O 7,C 10,O 9,H 13) 1.41 0.000131 0.63 2.05 + 79. D(C 5,C 10,O 9,H 13) -178.30 0.000264 -1.43 -179.73 + 80. D(O 9,C 10,C 5,C 6) -1.12 0.000249 0.16 -0.97 + 81. D(O 9,C 10,C 5,C 0) 179.36 0.000696 -0.71 178.65 + 82. D(O 7,C 10,C 5,C 6) 179.17 0.000387 -1.97 177.21 + 83. D(O 7,C 10,C 5,C 0) -0.34 0.000834 -2.83 -3.17 + 84. D(O 8,C 11,C 4,H 18) -122.41 -0.000223 0.85 -121.56 + 85. D(O 12,C 11,C 4,H 20) -58.73 0.000127 -0.50 -59.23 + 86. D(O 12,C 11,C 4,H 19) -179.68 0.000137 -0.36 -180.03 + 87. D(O 12,C 11,C 4,H 18) 59.36 0.000188 -0.22 59.13 + 88. D(O 8,C 11,C 4,H 20) 119.50 -0.000283 0.58 120.08 + 89. D(O 8,C 11,C 4,H 19) -1.44 -0.000274 0.72 -0.73 + 90. D(C 6,O 12,C 11,O 8) 10.10 0.001327 -3.30 6.80 + 91. D(C 6,O 12,C 11,C 4) -171.56 0.000963 -2.17 -173.74 + 92. D(C 11,O 12,C 6,C 5) 78.66 0.001838 -2.66 76.00 + 93. D(C 11,O 12,C 6,C 1) -104.85 0.001889 -2.60 -107.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.085720 -0.170991 0.305303 + C 0.762018 2.094104 -0.564483 + C 2.805381 0.973739 0.018175 + C 2.139210 2.109839 -0.418955 + C -3.627655 0.924349 -0.047293 + C 0.697051 -0.207471 0.166342 + C 0.049027 0.945479 -0.273231 + O 0.648082 -2.484788 0.846701 + O -1.939275 1.186470 1.655725 + O -1.303008 -1.510618 0.405411 + C 0.042556 -1.484178 0.512879 + C -2.248020 1.043889 0.498511 + O -1.321365 0.985062 -0.511610 + H -1.659060 -2.364041 0.648589 + H 2.584341 -1.054704 0.646910 + H 0.230637 2.957837 -0.907620 + H 3.870640 0.980188 0.135351 + H 2.686906 3.003352 -0.646488 + H -3.722168 -0.014594 -0.574479 + H -4.343014 0.971493 0.758314 + H -3.815823 1.724263 -0.751531 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.941440 -0.323127 0.576939 + 1 C 6.0000 0 12.011 1.440005 3.957283 -1.066718 + 2 C 6.0000 0 12.011 5.301401 1.840101 0.034345 + 3 C 6.0000 0 12.011 4.042522 3.987018 -0.791710 + 4 C 6.0000 0 12.011 -6.855274 1.746767 -0.089371 + 5 C 6.0000 0 12.011 1.317236 -0.392063 0.314342 + 6 C 6.0000 0 12.011 0.092648 1.786696 -0.516332 + 7 O 8.0000 0 15.999 1.224697 -4.695569 1.600033 + 8 O 8.0000 0 15.999 -3.664699 2.242103 3.128866 + 9 O 8.0000 0 15.999 -2.462329 -2.854654 0.766115 + 10 C 6.0000 0 12.011 0.080420 -2.804689 0.969201 + 11 C 6.0000 0 12.011 -4.248143 1.972665 0.942049 + 12 O 8.0000 0 15.999 -2.497017 1.861498 -0.966802 + 13 H 1.0000 0 1.008 -3.135169 -4.467390 1.225656 + 14 H 1.0000 0 1.008 4.883696 -1.993101 1.222484 + 15 H 1.0000 0 1.008 0.435840 5.589502 -1.715153 + 16 H 1.0000 0 1.008 7.314449 1.852287 0.255775 + 17 H 1.0000 0 1.008 5.077517 5.675513 -1.221685 + 18 H 1.0000 0 1.008 -7.033878 -0.027580 -1.085608 + 19 H 1.0000 0 1.008 -8.207107 1.835856 1.433006 + 20 H 1.0000 0 1.008 -7.210861 3.258385 -1.420188 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.763942 0.000 0.000 + C 1 2 0 1.382303 60.350 0.000 + C 2 1 3 1.384950 60.001 0.028 + C 2 1 3 4.572203 102.388 187.618 + C 1 2 3 1.396081 60.903 179.919 + C 2 1 3 1.382940 59.998 180.097 + O 6 1 2 2.377280 90.976 178.986 + O 5 2 1 2.412385 51.692 64.056 + O 8 6 1 2.224972 62.734 178.270 + C 8 6 1 1.216273 31.087 177.147 + C 9 5 2 1.206150 29.622 343.246 + O 12 9 5 1.372040 122.584 179.265 + H 10 8 6 0.956159 83.414 180.803 + H 1 2 3 1.070638 179.135 165.676 + H 2 1 3 1.070581 178.719 160.229 + H 3 1 2 1.071704 119.984 179.866 + H 4 2 1 1.072431 119.671 179.919 + H 5 2 1 1.080959 104.537 307.104 + H 5 2 1 1.078408 135.250 87.172 + H 5 2 1 1.082230 84.504 199.873 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.223093 0.000 0.000 + C 1 2 0 2.612175 60.350 0.000 + C 2 1 3 2.617176 60.001 0.028 + C 2 1 3 8.640211 102.388 187.618 + C 1 2 3 2.638211 60.903 179.919 + C 2 1 3 2.613378 59.998 180.097 + O 6 1 2 4.492408 90.976 178.986 + O 5 2 1 4.558748 51.692 64.056 + O 8 6 1 4.204587 62.734 178.270 + C 8 6 1 2.298423 31.087 177.147 + C 9 5 2 2.279293 29.622 343.246 + O 12 9 5 2.592780 122.584 179.265 + H 10 8 6 1.806879 83.414 180.803 + H 1 2 3 2.023212 179.135 165.676 + H 2 1 3 2.023104 178.719 160.229 + H 3 1 2 2.025227 119.984 179.866 + H 4 2 1 2.026601 119.671 179.919 + H 5 2 1 2.042717 104.537 307.104 + H 5 2 1 2.037896 135.250 87.172 + H 5 2 1 2.045118 84.504 199.873 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.988e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6666564322 0.000000000000 0.00921231 0.00025679 0.0656737 0.7000 + 1 -644.6685148477 -0.001858415468 0.00860776 0.00023367 0.0543515 0.7000 + ***Turning on DIIS*** + 2 -644.6701056039 -0.001590756171 0.02358608 0.00062696 0.0438752 0.0000 + 3 -644.6807394681 -0.010633864273 0.01059071 0.00024366 0.0153382 0.0000 + 4 -644.6740712618 0.006668206379 0.00302540 0.00008470 0.0036892 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -644.67682120 -0.0027499420 0.001345 0.001345 0.001410 0.000044 + *** Restarting incremental Fock matrix formation *** + 6 -644.67550980 0.0013114071 0.000414 0.000548 0.000502 0.000017 + 7 -644.67551242 -0.0000026213 0.000208 0.000716 0.000738 0.000023 + 8 -644.67551347 -0.0000010514 0.000058 0.000090 0.000136 0.000006 + 9 -644.67551360 -0.0000001292 0.000011 0.000022 0.000028 0.000001 + 10 -644.67551361 -0.0000000073 0.000007 0.000016 0.000019 0.000001 + 11 -644.67551361 -0.0000000012 0.000003 0.000009 0.000010 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -644.67551361 Eh -17542.51257 eV + Last Energy change ... 3.3037e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3487e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675513606594 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000284992 -0.001105209 -0.000412972 + 2 C : -0.000257104 0.000477541 0.000463257 + 3 C : 0.000193591 0.000530173 -0.000057596 + 4 C : 0.000488977 0.000355140 0.000138265 + 5 C : -0.000125771 -0.000904761 -0.000529798 + 6 C : -0.000413814 -0.000408249 -0.001864897 + 7 C : 0.000472754 0.000290546 0.000397896 + 8 O : 0.000214529 -0.001093164 -0.001595991 + 9 O : -0.000364166 -0.001168356 0.002915170 + 10 O : -0.000636951 0.002808054 -0.001452979 + 11 C : -0.000595294 0.000898699 0.005062114 + 12 C : 0.000733548 0.002355655 -0.001075317 + 13 O : -0.000697455 -0.002311420 -0.003091464 + 14 H : 0.000667291 -0.001499351 0.000290192 + 15 H : 0.000464752 0.000282555 0.000157750 + 16 H : 0.000415309 0.000241417 -0.000052108 + 17 H : 0.000077653 0.000038312 0.000098416 + 18 H : 0.000139705 -0.000022523 -0.000102606 + 19 H : -0.000180685 -0.000071612 0.000260345 + 20 H : -0.000381790 -0.000085642 0.000142156 + 21 H : 0.000069914 0.000392195 0.000310166 + +Norm of the cartesian gradient ... 0.009252106 +RMS gradient ... 0.001165656 +MAX gradient ... 0.005062114 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.845 sec + +One electron gradient .... 0.305 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.954 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675513607 Eh +Current gradient norm .... 0.009252106 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996975950 +Lowest eigenvalues of augmented Hessian: + -0.000377009 0.012844054 0.013814378 0.015982263 0.020608822 +Length of the computed step .... 0.077946424 +The final length of the internal step .... 0.077946424 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0080826676 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0212411191 RMS(Int)= 1.4544642021 + Iter 1: RMS(Cart)= 0.0003375843 RMS(Int)= 0.0002372840 + Iter 2: RMS(Cart)= 0.0000093629 RMS(Int)= 0.0000060542 + Iter 3: RMS(Cart)= 0.0000003491 RMS(Int)= 0.0000002671 + Iter 4: RMS(Cart)= 0.0000000117 RMS(Int)= 0.0000000098 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000134 0.00000500 YES + RMS gradient 0.00079998 0.00010000 NO + MAX gradient 0.00256555 0.00030000 NO + RMS step 0.00808267 0.00200000 NO + MAX step 0.03735464 0.00400000 NO + .................................................... + Max(Bonds) 0.0021 Max(Angles) 0.55 + Max(Dihed) 2.14 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3823 0.000776 -0.0006 1.3817 + 2. B(C 3,C 2) 1.3877 0.000152 -0.0000 1.3876 + 3. B(C 3,C 1) 1.3849 0.000613 -0.0004 1.3845 + 4. B(C 5,C 0) 1.3961 0.000443 -0.0003 1.3958 + 5. B(C 6,C 5) 1.3937 -0.000603 0.0000 1.3938 + 6. B(C 6,C 1) 1.3829 0.001013 -0.0009 1.3820 + 7. B(C 10,C 5) 1.4760 -0.000268 -0.0002 1.4758 + 8. B(C 10,O 9) 1.3501 0.000037 -0.0002 1.3499 + 9. B(C 10,O 7) 1.2163 0.000568 -0.0002 1.2160 + 10. B(C 11,O 8) 1.2061 0.002566 -0.0010 1.2052 + 11. B(C 11,C 4) 1.4885 0.000560 -0.0010 1.4875 + 12. B(O 12,C 11) 1.3720 0.001679 -0.0021 1.3699 + 13. B(O 12,C 6) 1.3915 0.001064 -0.0018 1.3897 + 14. B(H 13,O 9) 0.9562 0.001164 -0.0014 0.9548 + 15. B(H 14,C 0) 1.0706 0.000034 -0.0001 1.0706 + 16. B(H 15,C 1) 1.0706 0.000005 -0.0001 1.0705 + 17. B(H 16,C 2) 1.0717 0.000088 -0.0001 1.0716 + 18. B(H 17,C 3) 1.0724 0.000074 -0.0001 1.0723 + 19. B(H 18,C 4) 1.0810 -0.000049 0.0000 1.0810 + 20. B(H 19,C 4) 1.0784 0.000356 -0.0005 1.0779 + 21. B(H 20,C 4) 1.0822 0.000076 -0.0001 1.0821 + 22. A(C 5,C 0,H 14) 118.26 0.000717 -0.16 118.10 + 23. A(C 2,C 0,C 5) 121.25 -0.000355 0.04 121.29 + 24. A(C 2,C 0,H 14) 120.49 -0.000365 0.12 120.61 + 25. A(C 3,C 1,C 6) 120.00 -0.000229 0.00 120.00 + 26. A(C 6,C 1,H 15) 118.80 0.000603 -0.11 118.68 + 27. A(C 3,C 1,H 15) 121.20 -0.000376 0.11 121.31 + 28. A(C 3,C 2,H 16) 120.44 -0.000108 0.02 120.47 + 29. A(C 0,C 2,H 16) 119.98 -0.000090 0.01 120.00 + 30. A(C 0,C 2,C 3) 119.57 0.000197 -0.03 119.54 + 31. A(C 1,C 3,H 17) 119.67 0.000137 -0.03 119.64 + 32. A(C 1,C 3,C 2) 120.08 -0.000062 0.01 120.09 + 33. A(C 2,C 3,H 17) 120.25 -0.000075 0.02 120.27 + 34. A(H 18,C 4,H 20) 108.03 0.000326 -0.19 107.83 + 35. A(C 11,C 4,H 20) 109.90 -0.000404 0.04 109.94 + 36. A(H 18,C 4,H 19) 110.14 -0.000272 0.12 110.26 + 37. A(C 11,C 4,H 19) 109.72 0.000221 -0.01 109.71 + 38. A(H 19,C 4,H 20) 109.78 -0.000097 0.09 109.88 + 39. A(C 11,C 4,H 18) 109.25 0.000225 -0.06 109.19 + 40. A(C 0,C 5,C 10) 116.12 0.001437 -0.09 116.04 + 41. A(C 0,C 5,C 6) 118.18 0.000345 -0.04 118.14 + 42. A(C 6,C 5,C 10) 125.69 -0.001785 0.12 125.82 + 43. A(C 5,C 6,O 12) 122.37 -0.001901 0.07 122.45 + 44. A(C 1,C 6,O 12) 116.62 0.001796 -0.09 116.52 + 45. A(C 1,C 6,C 5) 120.92 0.000104 0.02 120.93 + 46. A(C 10,O 9,H 13) 111.61 -0.002113 0.55 112.16 + 47. A(O 7,C 10,O 9) 120.13 0.000476 -0.01 120.12 + 48. A(C 5,C 10,O 9) 116.12 -0.001474 0.10 116.22 + 49. A(C 5,C 10,O 7) 123.73 0.000946 -0.11 123.63 + 50. A(C 4,C 11,O 12) 110.65 -0.000298 0.05 110.70 + 51. A(C 4,C 11,O 8) 126.77 -0.001134 0.21 126.97 + 52. A(O 8,C 11,O 12) 122.58 0.001442 -0.28 122.30 + 53. A(C 6,O 12,C 11) 122.70 -0.001626 0.47 123.17 + 54. D(C 3,C 2,C 0,H 14) -179.78 0.000370 -0.35 -180.13 + 55. D(H 16,C 2,C 0,C 5) 179.78 -0.000201 0.18 179.97 + 56. D(H 16,C 2,C 0,H 14) 0.11 0.000214 -0.21 -0.09 + 57. D(C 3,C 2,C 0,C 5) -0.11 -0.000045 0.04 -0.07 + 58. D(H 17,C 3,C 1,C 6) 179.99 -0.000131 0.09 180.08 + 59. D(C 1,C 3,C 2,H 16) -179.84 0.000025 -0.04 -179.88 + 60. D(C 2,C 3,C 1,C 6) 0.04 0.000002 -0.03 0.01 + 61. D(H 17,C 3,C 2,H 16) 0.22 0.000157 -0.16 0.05 + 62. D(H 17,C 3,C 2,C 0) -179.89 0.000001 -0.02 -179.91 + 63. D(C 2,C 3,C 1,H 15) -179.52 0.000213 -0.16 -179.68 + 64. D(H 17,C 3,C 1,H 15) 0.43 0.000081 -0.04 0.38 + 65. D(C 1,C 3,C 2,C 0) 0.06 -0.000132 0.10 0.15 + 66. D(C 6,C 5,C 0,H 14) 179.74 -0.000066 0.14 179.88 + 67. D(C 10,C 5,C 0,C 2) -179.58 0.000738 -0.67 -180.25 + 68. D(C 6,C 5,C 0,C 2) 0.07 0.000343 -0.25 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.10 0.000329 -0.29 -0.19 + 70. D(O 12,C 6,C 5,C 10) -3.95 -0.000841 0.73 -3.23 + 71. D(C 1,C 6,C 5,C 10) 179.64 -0.000897 0.79 180.43 + 72. D(C 1,C 6,C 5,C 0) 0.03 -0.000475 0.32 0.35 + 73. D(O 12,C 6,C 1,H 15) 2.88 0.000169 0.00 2.88 + 74. D(O 12,C 6,C 1,C 3) -176.69 0.000380 -0.13 -176.82 + 75. D(O 12,C 6,C 5,C 0) 176.44 -0.000418 0.25 176.69 + 76. D(C 5,C 6,C 1,H 15) 179.49 0.000098 -0.05 179.43 + 77. D(C 5,C 6,C 1,C 3) -0.09 0.000309 -0.19 -0.27 + 78. D(O 7,C 10,O 9,H 13) 2.04 0.000709 -0.60 1.44 + 79. D(C 5,C 10,O 9,H 13) -179.72 -0.001105 1.07 -178.66 + 80. D(O 9,C 10,C 5,C 6) -0.96 0.000673 -0.52 -1.48 + 81. D(O 9,C 10,C 5,C 0) 178.66 0.000254 -0.06 178.60 + 82. D(O 7,C 10,C 5,C 6) 177.21 -0.001226 1.21 178.41 + 83. D(O 7,C 10,C 5,C 0) -3.18 -0.001645 1.67 -1.51 + 84. D(O 8,C 11,C 4,H 18) -121.54 0.000570 -0.84 -122.39 + 85. D(O 12,C 11,C 4,H 20) -59.24 -0.000762 1.23 -58.01 + 86. D(O 12,C 11,C 4,H 19) 179.95 -0.000527 1.09 181.04 + 87. D(O 12,C 11,C 4,H 18) 59.12 -0.000470 0.98 60.10 + 88. D(O 8,C 11,C 4,H 20) 120.10 0.000278 -0.59 119.50 + 89. D(O 8,C 11,C 4,H 19) -0.71 0.000513 -0.73 -1.44 + 90. D(C 6,O 12,C 11,O 8) 6.85 -0.001373 2.14 8.99 + 91. D(C 6,O 12,C 11,C 4) -173.78 -0.000403 0.31 -173.48 + 92. D(C 11,O 12,C 6,C 5) 76.00 -0.001162 0.63 76.63 + 93. D(C 11,O 12,C 6,C 1) -107.45 -0.001158 0.58 -106.87 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.085943 -0.172253 0.304989 + C 0.758719 2.092091 -0.558166 + C 2.803981 0.973142 0.019443 + C 2.135780 2.108862 -0.415470 + C -3.627824 0.925476 -0.045328 + C 0.697631 -0.211041 0.166185 + C 0.047722 0.943291 -0.267047 + O 0.658967 -2.487361 0.845680 + O -1.944212 1.241255 1.653682 + O -1.296332 -1.527948 0.392390 + C 0.049141 -1.494722 0.497040 + C -2.251267 1.053849 0.503444 + O -1.321642 0.985047 -0.500386 + H -1.655894 -2.377349 0.638936 + H 2.584196 -1.058736 0.639671 + H 0.223911 2.955334 -0.896985 + H 3.869410 0.979977 0.133833 + H 2.681521 3.003783 -0.641773 + H -3.723084 -0.027589 -0.546412 + H -4.346517 1.000206 0.754516 + H -3.807970 1.703367 -0.775724 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.941860 -0.325510 0.576345 + 1 C 6.0000 0 12.011 1.433772 3.953478 -1.054780 + 2 C 6.0000 0 12.011 5.298756 1.838972 0.036741 + 3 C 6.0000 0 12.011 4.036040 3.985171 -0.785124 + 4 C 6.0000 0 12.011 -6.855594 1.748895 -0.085658 + 5 C 6.0000 0 12.011 1.318331 -0.398809 0.314044 + 6 C 6.0000 0 12.011 0.090182 1.782562 -0.504647 + 7 O 8.0000 0 15.999 1.245268 -4.700432 1.598103 + 8 O 8.0000 0 15.999 -3.674029 2.345632 3.125005 + 9 O 8.0000 0 15.999 -2.449713 -2.887403 0.741511 + 10 C 6.0000 0 12.011 0.092863 -2.824615 0.939269 + 11 C 6.0000 0 12.011 -4.254278 1.991485 0.951372 + 12 O 8.0000 0 15.999 -2.497542 1.861470 -0.945592 + 13 H 1.0000 0 1.008 -3.129185 -4.492538 1.207414 + 14 H 1.0000 0 1.008 4.883423 -2.000721 1.208804 + 15 H 1.0000 0 1.008 0.423130 5.584772 -1.695056 + 16 H 1.0000 0 1.008 7.312125 1.851888 0.252909 + 17 H 1.0000 0 1.008 5.067341 5.676327 -1.212775 + 18 H 1.0000 0 1.008 -7.035610 -0.052136 -1.032569 + 19 H 1.0000 0 1.008 -8.213728 1.890115 1.425830 + 20 H 1.0000 0 1.008 -7.196020 3.218897 -1.465905 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762935 0.000 0.000 + C 1 2 0 1.381682 60.376 0.000 + C 2 1 3 1.384536 59.997 0.077 + C 2 1 3 4.567905 102.528 187.568 + C 1 2 3 1.395773 60.916 180.007 + C 2 1 3 1.382030 60.006 180.169 + O 6 1 2 2.375888 90.823 179.113 + O 5 2 1 2.412654 51.356 65.805 + O 8 6 1 2.224667 62.796 178.710 + C 8 6 1 1.216047 31.140 178.647 + C 9 5 2 1.205176 29.512 342.154 + O 12 9 5 1.369894 122.296 177.222 + H 10 8 6 0.954752 83.956 181.280 + H 1 2 3 1.070571 179.014 182.709 + H 2 1 3 1.070517 178.645 165.640 + H 3 1 2 1.071574 119.995 179.958 + H 4 2 1 1.072348 119.639 179.987 + H 5 2 1 1.080968 104.937 308.825 + H 5 2 1 1.077894 134.901 89.351 + H 5 2 1 1.082148 84.289 201.856 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.221190 0.000 0.000 + C 1 2 0 2.611000 60.376 0.000 + C 2 1 3 2.616394 59.997 0.077 + C 2 1 3 8.632089 102.528 187.568 + C 1 2 3 2.637628 60.916 180.007 + C 2 1 3 2.611658 60.006 180.169 + O 6 1 2 4.489778 90.823 179.113 + O 5 2 1 4.559255 51.356 65.805 + O 8 6 1 4.204011 62.796 178.710 + C 8 6 1 2.297996 31.140 178.647 + C 9 5 2 2.277453 29.512 342.154 + O 12 9 5 2.588725 122.296 177.222 + H 10 8 6 1.804219 83.956 181.280 + H 1 2 3 2.023086 179.014 182.709 + H 2 1 3 2.022985 178.645 165.640 + H 3 1 2 2.024982 119.995 179.958 + H 4 2 1 2.026444 119.639 179.987 + H 5 2 1 2.042734 104.937 308.825 + H 5 2 1 2.036925 134.901 89.351 + H 5 2 1 2.044964 84.289 201.856 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.974e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6740641387 0.000000000000 0.00406744 0.00013238 0.0256496 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.67440207 -0.0003379264 0.001344 0.001344 0.012614 0.000395 + *** Restarting incremental Fock matrix formation *** + 2 -644.67551074 -0.0011086720 0.001820 0.002275 0.004831 0.000130 + 3 -644.67564449 -0.0001337512 0.000837 0.001813 0.003052 0.000080 + 4 -644.67566782 -0.0000233329 0.000148 0.000302 0.000459 0.000018 + 5 -644.67566879 -0.0000009683 0.000110 0.000096 0.000199 0.000008 + 6 -644.67566929 -0.0000004980 0.000027 0.000076 0.000132 0.000004 + 7 -644.67566934 -0.0000000505 0.000006 0.000014 0.000039 0.000001 + 8 -644.67566934 -0.0000000021 0.000003 0.000004 0.000008 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -644.67566934 Eh -17542.51681 eV + Last Energy change ... -4.6839e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8858e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 48 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675669340155 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000296212 -0.000243699 0.000029019 + 2 C : -0.000459241 -0.000149735 0.000131891 + 3 C : 0.000021216 0.000198552 -0.000061243 + 4 C : 0.000214852 -0.000025446 0.000016783 + 5 C : -0.000027172 0.000749793 -0.000250970 + 6 C : -0.000061524 -0.000192608 -0.000022348 + 7 C : 0.000451487 0.000641154 -0.000073202 + 8 O : 0.000016220 -0.000090388 0.000084442 + 9 O : -0.000007057 0.001027084 -0.000046802 + 10 O : -0.000224959 -0.000057864 0.000041062 + 11 C : 0.000065247 0.000159766 -0.000165461 + 12 C : -0.000033999 -0.002448399 0.000274333 + 13 O : -0.000165953 0.000066642 -0.000076099 + 14 H : 0.000140673 -0.000018889 0.000005652 + 15 H : 0.000146774 0.000084785 -0.000011075 + 16 H : 0.000184236 0.000088726 -0.000013763 + 17 H : -0.000000203 -0.000021858 0.000008493 + 18 H : 0.000012588 -0.000007856 0.000005102 + 19 H : 0.000207122 0.000103220 0.000105613 + 20 H : 0.000009059 0.000046474 0.000025377 + 21 H : -0.000193154 0.000090546 -0.000006805 + +Norm of the cartesian gradient ... 0.003045703 +RMS gradient ... 0.000383723 +MAX gradient ... 0.002448399 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.535 sec + +One electron gradient .... 0.307 sec ( 0.8%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.646 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675669340 Eh +Current gradient norm .... 0.003045703 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997881450 +Lowest eigenvalues of augmented Hessian: + -0.000084545 0.012798187 0.013734001 0.017524825 0.020587161 +Length of the computed step .... 0.065196645 +The final length of the internal step .... 0.065196645 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0067605771 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0196141744 RMS(Int)= 0.6514293660 + Iter 1: RMS(Cart)= 0.0003081782 RMS(Int)= 0.0001489995 + Iter 2: RMS(Cart)= 0.0000091759 RMS(Int)= 0.0000030670 + Iter 3: RMS(Cart)= 0.0000002704 RMS(Int)= 0.0000001301 + Iter 4: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000029 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00015573 0.00000500 NO + RMS gradient 0.00017651 0.00010000 NO + MAX gradient 0.00056634 0.00030000 NO + RMS step 0.00676058 0.00200000 NO + MAX step 0.03656027 0.00400000 NO + .................................................... + Max(Bonds) 0.0008 Max(Angles) 0.25 + Max(Dihed) 2.09 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3817 0.000120 -0.0003 1.3814 + 2. B(C 3,C 2) 1.3876 -0.000127 0.0001 1.3877 + 3. B(C 3,C 1) 1.3845 0.000150 -0.0002 1.3843 + 4. B(C 5,C 0) 1.3958 -0.000054 -0.0001 1.3957 + 5. B(C 6,C 5) 1.3938 0.000160 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3820 -0.000083 -0.0003 1.3818 + 7. B(C 10,C 5) 1.4758 -0.000000 -0.0000 1.4757 + 8. B(C 10,O 9) 1.3499 0.000082 -0.0001 1.3498 + 9. B(C 10,O 7) 1.2160 0.000106 -0.0001 1.2159 + 10. B(C 11,O 8) 1.2052 0.000113 -0.0003 1.2048 + 11. B(C 11,C 4) 1.4875 -0.000035 -0.0003 1.4871 + 12. B(O 12,C 11) 1.3699 0.000083 -0.0007 1.3692 + 13. B(O 12,C 6) 1.3897 0.000193 -0.0008 1.3889 + 14. B(H 13,O 9) 0.9548 -0.000035 -0.0004 0.9543 + 15. B(H 14,C 0) 1.0706 -0.000005 -0.0000 1.0705 + 16. B(H 15,C 1) 1.0705 -0.000016 -0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 0.000001 -0.0001 1.0715 + 18. B(H 17,C 3) 1.0723 -0.000001 -0.0000 1.0723 + 19. B(H 18,C 4) 1.0810 -0.000158 0.0002 1.0812 + 20. B(H 19,C 4) 1.0779 0.000016 -0.0002 1.0777 + 21. B(H 20,C 4) 1.0821 0.000102 -0.0002 1.0820 + 22. A(C 5,C 0,H 14) 118.10 0.000164 -0.08 118.02 + 23. A(C 2,C 0,C 5) 121.29 0.000016 0.01 121.31 + 24. A(C 2,C 0,H 14) 120.61 -0.000180 0.07 120.68 + 25. A(C 3,C 1,C 6) 120.00 -0.000042 0.01 120.01 + 26. A(C 6,C 1,H 15) 118.68 0.000228 -0.07 118.61 + 27. A(C 3,C 1,H 15) 121.31 -0.000186 0.07 121.38 + 28. A(C 3,C 2,H 16) 120.47 0.000002 0.01 120.47 + 29. A(C 0,C 2,H 16) 120.00 -0.000045 0.01 120.00 + 30. A(C 0,C 2,C 3) 119.54 0.000043 -0.02 119.52 + 31. A(C 1,C 3,H 17) 119.64 0.000022 -0.02 119.62 + 32. A(C 1,C 3,C 2) 120.09 -0.000012 0.01 120.09 + 33. A(C 2,C 3,H 17) 120.27 -0.000010 0.01 120.28 + 34. A(H 18,C 4,H 20) 107.83 0.000062 -0.09 107.74 + 35. A(C 11,C 4,H 20) 109.94 0.000277 -0.03 109.91 + 36. A(H 18,C 4,H 19) 110.26 0.000128 0.03 110.30 + 37. A(C 11,C 4,H 19) 109.71 -0.000049 0.01 109.72 + 38. A(H 19,C 4,H 20) 109.88 -0.000107 0.05 109.93 + 39. A(C 11,C 4,H 18) 109.19 -0.000310 0.03 109.22 + 40. A(C 0,C 5,C 10) 116.04 -0.000139 -0.02 116.01 + 41. A(C 0,C 5,C 6) 118.14 -0.000086 -0.01 118.14 + 42. A(C 6,C 5,C 10) 125.82 0.000225 0.03 125.85 + 43. A(C 5,C 6,O 12) 122.45 -0.000235 0.07 122.51 + 44. A(C 1,C 6,O 12) 116.52 0.000153 -0.06 116.46 + 45. A(C 1,C 6,C 5) 120.93 0.000082 -0.01 120.93 + 46. A(C 10,O 9,H 13) 112.16 -0.000248 0.25 112.41 + 47. A(O 7,C 10,O 9) 120.13 -0.000185 0.01 120.14 + 48. A(C 5,C 10,O 9) 116.23 0.000284 0.01 116.25 + 49. A(C 5,C 10,O 7) 123.64 -0.000098 -0.03 123.60 + 50. A(C 4,C 11,O 12) 110.69 0.000018 0.02 110.71 + 51. A(C 4,C 11,O 8) 126.96 -0.000023 0.08 127.05 + 52. A(O 8,C 11,O 12) 122.30 -0.000033 -0.09 122.20 + 53. A(C 6,O 12,C 11) 123.17 0.000080 0.19 123.36 + 54. D(C 3,C 2,C 0,H 14) 179.87 -0.000001 -0.16 179.71 + 55. D(H 16,C 2,C 0,C 5) 179.97 -0.000001 0.08 180.04 + 56. D(H 16,C 2,C 0,H 14) -0.10 -0.000001 -0.09 -0.18 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000002 0.00 -0.07 + 58. D(H 17,C 3,C 1,C 6) -179.92 -0.000001 0.06 -179.86 + 59. D(C 1,C 3,C 2,H 16) -179.88 0.000001 -0.03 -179.91 + 60. D(C 2,C 3,C 1,C 6) 0.01 -0.000002 0.01 0.03 + 61. D(H 17,C 3,C 2,H 16) 0.05 0.000001 -0.07 -0.02 + 62. D(H 17,C 3,C 2,C 0) -179.91 0.000001 0.00 -179.91 + 63. D(C 2,C 3,C 1,H 15) -179.68 0.000005 -0.09 -179.77 + 64. D(H 17,C 3,C 1,H 15) 0.38 0.000005 -0.04 0.34 + 65. D(C 1,C 3,C 2,C 0) 0.15 0.000002 0.05 0.20 + 66. D(C 6,C 5,C 0,H 14) 179.88 0.000002 0.05 179.93 + 67. D(C 10,C 5,C 0,C 2) 179.75 -0.000004 -0.32 179.42 + 68. D(C 6,C 5,C 0,C 2) -0.18 0.000002 -0.11 -0.29 + 69. D(C 10,C 5,C 0,H 14) -0.19 -0.000004 -0.16 -0.35 + 70. D(O 12,C 6,C 5,C 10) -3.23 0.000004 0.41 -2.82 + 71. D(C 1,C 6,C 5,C 10) -179.57 0.000005 0.41 -179.16 + 72. D(C 1,C 6,C 5,C 0) 0.35 -0.000002 0.18 0.53 + 73. D(O 12,C 6,C 1,H 15) 2.88 0.000008 -0.03 2.85 + 74. D(O 12,C 6,C 1,C 3) -176.82 0.000016 -0.13 -176.96 + 75. D(O 12,C 6,C 5,C 0) 176.69 -0.000003 0.18 176.87 + 76. D(C 5,C 6,C 1,H 15) 179.43 -0.000006 -0.02 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.27 0.000002 -0.13 -0.40 + 78. D(O 7,C 10,O 9,H 13) 1.44 -0.000036 0.07 1.51 + 79. D(C 5,C 10,O 9,H 13) -178.66 0.000016 0.18 -178.48 + 80. D(O 9,C 10,C 5,C 6) -1.48 -0.000023 0.14 -1.34 + 81. D(O 9,C 10,C 5,C 0) 178.60 -0.000017 0.37 178.97 + 82. D(O 7,C 10,C 5,C 6) 178.41 0.000031 0.24 178.66 + 83. D(O 7,C 10,C 5,C 0) -1.51 0.000037 0.47 -1.04 + 84. D(O 8,C 11,C 4,H 18) -122.40 -0.000471 1.25 -121.15 + 85. D(O 12,C 11,C 4,H 20) -58.00 0.000440 -0.94 -58.94 + 86. D(O 12,C 11,C 4,H 19) -178.94 0.000428 -0.99 -179.94 + 87. D(O 12,C 11,C 4,H 18) 60.11 0.000494 -1.06 59.05 + 88. D(O 8,C 11,C 4,H 20) 119.49 -0.000525 1.37 120.86 + 89. D(O 8,C 11,C 4,H 19) -1.45 -0.000537 1.32 -0.14 + 90. D(C 6,O 12,C 11,O 8) 8.94 0.000345 -0.31 8.63 + 91. D(C 6,O 12,C 11,C 4) -173.43 -0.000566 2.09 -171.34 + 92. D(C 11,O 12,C 6,C 5) 76.63 0.000255 -0.04 76.59 + 93. D(C 11,O 12,C 6,C 1) -106.87 0.000253 -0.03 -106.91 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.081858 -0.172228 0.307263 + C 0.765473 2.096549 -0.559467 + C 2.805279 0.969111 0.020552 + C 2.142342 2.107081 -0.416717 + C -3.623842 0.908804 -0.039891 + C 0.693566 -0.205159 0.167396 + C 0.048997 0.952094 -0.265957 + O 0.646597 -2.481158 0.845838 + O -1.942245 1.259203 1.654858 + O -1.304214 -1.518722 0.380068 + C 0.040544 -1.487877 0.492879 + C -2.250179 1.077175 0.504352 + O -1.319646 1.002329 -0.497197 + H -1.670566 -2.365141 0.625177 + H 2.574834 -1.061816 0.641374 + H 0.233591 2.961450 -0.898570 + H 3.870693 0.970986 0.134622 + H 2.691986 2.999276 -0.644103 + H -3.695581 -0.049899 -0.534515 + H -4.342412 0.971039 0.760859 + H -3.824896 1.675581 -0.776301 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.934142 -0.325464 0.580642 + 1 C 6.0000 0 12.011 1.446535 3.961903 -1.057240 + 2 C 6.0000 0 12.011 5.301209 1.831354 0.038838 + 3 C 6.0000 0 12.011 4.048440 3.981807 -0.787482 + 4 C 6.0000 0 12.011 -6.848069 1.717390 -0.075383 + 5 C 6.0000 0 12.011 1.310649 -0.387694 0.316332 + 6 C 6.0000 0 12.011 0.092591 1.799198 -0.502586 + 7 O 8.0000 0 15.999 1.221891 -4.688710 1.598402 + 8 O 8.0000 0 15.999 -3.670311 2.379550 3.127229 + 9 O 8.0000 0 15.999 -2.464607 -2.869968 0.718225 + 10 C 6.0000 0 12.011 0.076617 -2.811680 0.931407 + 11 C 6.0000 0 12.011 -4.252222 2.035566 0.953086 + 12 O 8.0000 0 15.999 -2.493769 1.894128 -0.939567 + 13 H 1.0000 0 1.008 -3.156912 -4.469468 1.181414 + 14 H 1.0000 0 1.008 4.865731 -2.006542 1.212022 + 15 H 1.0000 0 1.008 0.441423 5.596329 -1.698051 + 16 H 1.0000 0 1.008 7.314549 1.834897 0.254399 + 17 H 1.0000 0 1.008 5.087117 5.667811 -1.217178 + 18 H 1.0000 0 1.008 -6.983637 -0.094295 -1.010087 + 19 H 1.0000 0 1.008 -8.205969 1.834998 1.437816 + 20 H 1.0000 0 1.008 -7.228007 3.166390 -1.466996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762506 0.000 0.000 + C 1 2 0 1.381374 60.387 0.000 + C 2 1 3 1.384289 59.995 0.102 + C 2 1 3 4.576766 102.020 187.457 + C 1 2 3 1.395709 60.919 180.035 + C 2 1 3 1.381760 60.014 180.229 + O 6 1 2 2.375429 90.782 179.019 + O 5 2 1 2.413032 51.223 66.606 + O 8 6 1 2.224609 62.807 179.070 + C 8 6 1 1.215931 31.158 179.071 + C 9 5 2 1.204833 29.458 344.473 + O 12 9 5 1.369158 122.214 179.838 + H 10 8 6 0.954315 84.212 181.409 + H 1 2 3 1.070525 178.923 188.761 + H 2 1 3 1.070488 178.596 168.643 + H 3 1 2 1.071504 120.005 180.008 + H 4 2 1 1.072299 119.624 180.011 + H 5 2 1 1.081162 103.994 309.483 + H 5 2 1 1.077690 135.139 88.706 + H 5 2 1 1.081975 85.241 202.364 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220379 0.000 0.000 + C 1 2 0 2.610419 60.387 0.000 + C 2 1 3 2.615927 59.995 0.102 + C 2 1 3 8.648834 102.020 187.457 + C 1 2 3 2.637508 60.919 180.035 + C 2 1 3 2.611149 60.014 180.229 + O 6 1 2 4.488910 90.782 179.019 + O 5 2 1 4.559969 51.223 66.606 + O 8 6 1 4.203902 62.807 179.070 + C 8 6 1 2.297776 31.158 179.071 + C 9 5 2 2.276805 29.458 344.473 + O 12 9 5 2.587333 122.214 179.838 + H 10 8 6 1.803394 84.212 181.409 + H 1 2 3 2.022998 178.923 188.761 + H 2 1 3 2.022928 178.596 168.643 + H 3 1 2 2.024850 120.005 180.008 + H 4 2 1 2.026351 119.624 180.011 + H 5 2 1 2.043099 103.994 309.483 + H 5 2 1 2.036539 135.139 88.706 + H 5 2 1 2.044636 85.241 202.364 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.968e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67523510 -644.6752350963 0.001982 0.001982 0.006045 0.000202 + *** Restarting incremental Fock matrix formation *** + 1 -644.67556738 -0.0003322815 0.000935 0.000965 0.003271 0.000099 + 2 -644.67562966 -0.0000622812 0.000310 0.000601 0.002172 0.000057 + 3 -644.67563806 -0.0000084053 0.000121 0.000218 0.000177 0.000009 + 4 -644.67563831 -0.0000002484 0.000075 0.000208 0.000169 0.000006 + 5 -644.67563845 -0.0000001328 0.000027 0.000094 0.000085 0.000003 + 6 -644.67563846 -0.0000000175 0.000007 0.000028 0.000030 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -644.67563847 Eh -17542.51597 eV + Last Energy change ... -2.3649e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7022e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 39 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675638465510 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000172489 0.000121322 0.000207708 + 2 C : -0.000504299 -0.000337127 -0.000099587 + 3 C : -0.000032820 0.000021127 -0.000012949 + 4 C : 0.000042340 -0.000170804 -0.000006928 + 5 C : 0.000192287 -0.001382832 0.000356638 + 6 C : 0.000197608 -0.000154183 0.000335943 + 7 C : 0.000276676 0.000306287 -0.000246335 + 8 O : -0.000066917 0.000168047 0.000172942 + 9 O : 0.000296285 -0.001156183 -0.000578775 + 10 O : -0.000057814 -0.000989397 0.000287620 + 11 C : 0.000289627 0.000236944 -0.000861846 + 12 C : -0.000669981 0.004025250 -0.000412462 + 13 O : 0.000316215 -0.000889036 0.001216350 + 14 H : -0.000190894 0.000455908 -0.000107143 + 15 H : -0.000021890 0.000006460 -0.000082416 + 16 H : 0.000051205 0.000004710 0.000030329 + 17 H : -0.000044698 -0.000046799 -0.000039749 + 18 H : -0.000057094 -0.000008759 0.000050764 + 19 H : -0.000287738 -0.000034905 -0.000306908 + 20 H : 0.000154056 -0.000113596 -0.000024235 + 21 H : 0.000290335 -0.000062434 0.000121038 + +Norm of the cartesian gradient ... 0.005151638 +RMS gradient ... 0.000649045 +MAX gradient ... 0.004025250 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.188 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.292 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675638466 Eh +Current gradient norm .... 0.005151638 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999129889 +Lowest eigenvalues of augmented Hessian: + -0.000103046 0.012517547 0.013753082 0.019852627 0.021187616 +Length of the computed step .... 0.041743210 +The final length of the internal step .... 0.041743210 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0043285693 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0142668879 RMS(Int)= 0.6514320370 + Iter 1: RMS(Cart)= 0.0001894754 RMS(Int)= 0.0000896548 + Iter 2: RMS(Cart)= 0.0000052627 RMS(Int)= 0.0000014804 + Iter 3: RMS(Cart)= 0.0000001175 RMS(Int)= 0.0000000549 + Iter 4: RMS(Cart)= 0.0000000031 RMS(Int)= 0.0000000009 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00003087 0.00000500 NO + RMS gradient 0.00031740 0.00010000 NO + MAX gradient 0.00118888 0.00030000 NO + RMS step 0.00432857 0.00200000 NO + MAX step 0.02304763 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.16 + Max(Dihed) 1.32 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3814 -0.000138 0.0001 1.3815 + 2. B(C 3,C 2) 1.3877 -0.000102 0.0000 1.3877 + 3. B(C 3,C 1) 1.3843 -0.000027 0.0001 1.3843 + 4. B(C 5,C 0) 1.3957 -0.000247 0.0002 1.3959 + 5. B(C 6,C 5) 1.3937 0.000176 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3818 -0.000574 0.0004 1.3822 + 7. B(C 10,C 5) 1.4757 0.000011 0.0001 1.4758 + 8. B(C 10,O 9) 1.3498 0.000245 -0.0001 1.3497 + 9. B(C 10,O 7) 1.2159 -0.000120 0.0001 1.2160 + 10. B(C 11,O 8) 1.2048 -0.000652 0.0003 1.2051 + 11. B(C 11,C 4) 1.4871 -0.000196 0.0003 1.4874 + 12. B(O 12,C 11) 1.3692 -0.000532 0.0006 1.3698 + 13. B(O 12,C 6) 1.3889 -0.000335 0.0005 1.3894 + 14. B(H 13,O 9) 0.9543 -0.000359 0.0004 0.9547 + 15. B(H 14,C 0) 1.0705 -0.000041 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000031 0.0000 1.0705 + 17. B(H 16,C 2) 1.0715 -0.000049 0.0001 1.0716 + 18. B(H 17,C 3) 1.0723 -0.000047 0.0000 1.0723 + 19. B(H 18,C 4) 1.0812 0.000190 -0.0001 1.0811 + 20. B(H 19,C 4) 1.0777 -0.000127 0.0002 1.0779 + 21. B(H 20,C 4) 1.0820 -0.000180 0.0001 1.0821 + 22. A(C 5,C 0,H 14) 118.02 -0.000019 0.03 118.05 + 23. A(C 2,C 0,C 5) 121.31 0.000013 -0.01 121.30 + 24. A(C 2,C 0,H 14) 120.68 0.000005 -0.02 120.65 + 25. A(C 3,C 1,C 6) 120.01 -0.000091 0.01 120.02 + 26. A(C 6,C 1,H 15) 118.61 0.000090 0.01 118.62 + 27. A(C 3,C 1,H 15) 121.38 0.000001 -0.02 121.36 + 28. A(C 3,C 2,H 16) 120.47 0.000046 -0.01 120.47 + 29. A(C 0,C 2,H 16) 120.00 -0.000023 0.00 120.01 + 30. A(C 0,C 2,C 3) 119.52 -0.000022 0.01 119.53 + 31. A(C 1,C 3,H 17) 119.62 -0.000057 0.01 119.63 + 32. A(C 1,C 3,C 2) 120.09 0.000049 -0.00 120.09 + 33. A(C 2,C 3,H 17) 120.28 0.000008 -0.01 120.28 + 34. A(H 18,C 4,H 20) 107.74 -0.000115 0.06 107.80 + 35. A(C 11,C 4,H 20) 109.91 -0.000474 0.03 109.93 + 36. A(H 18,C 4,H 19) 110.30 -0.000103 -0.03 110.26 + 37. A(C 11,C 4,H 19) 109.72 -0.000108 0.01 109.73 + 38. A(H 19,C 4,H 20) 109.93 0.000218 -0.03 109.90 + 39. A(C 11,C 4,H 18) 109.22 0.000582 -0.02 109.19 + 40. A(C 0,C 5,C 10) 116.01 -0.000246 0.02 116.03 + 41. A(C 0,C 5,C 6) 118.14 -0.000112 0.01 118.15 + 42. A(C 6,C 5,C 10) 125.85 0.000357 -0.04 125.81 + 43. A(C 5,C 6,O 12) 122.51 0.000062 0.01 122.52 + 44. A(C 1,C 6,O 12) 116.46 -0.000224 0.01 116.48 + 45. A(C 1,C 6,C 5) 120.93 0.000161 -0.02 120.91 + 46. A(C 10,O 9,H 13) 112.41 0.000635 -0.16 112.25 + 47. A(O 7,C 10,O 9) 120.14 -0.000256 0.01 120.16 + 48. A(C 5,C 10,O 9) 116.25 0.000544 -0.05 116.20 + 49. A(C 5,C 10,O 7) 123.61 -0.000288 0.03 123.64 + 50. A(C 4,C 11,O 12) 110.73 0.000091 -0.03 110.70 + 51. A(C 4,C 11,O 8) 127.06 0.000418 -0.08 126.98 + 52. A(O 8,C 11,O 12) 122.21 -0.000506 0.08 122.30 + 53. A(C 6,O 12,C 11) 123.36 0.000525 -0.15 123.21 + 54. D(C 3,C 2,C 0,H 14) 179.71 -0.000114 0.12 179.83 + 55. D(H 16,C 2,C 0,C 5) -179.96 0.000062 -0.07 -180.02 + 56. D(H 16,C 2,C 0,H 14) -0.18 -0.000062 0.07 -0.12 + 57. D(C 3,C 2,C 0,C 5) -0.07 0.000010 -0.01 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.86 0.000048 -0.04 -179.90 + 59. D(C 1,C 3,C 2,H 16) -179.91 -0.000023 0.03 -179.88 + 60. D(C 2,C 3,C 1,C 6) 0.03 0.000013 -0.01 0.02 + 61. D(H 17,C 3,C 2,H 16) -0.02 -0.000059 0.07 0.05 + 62. D(H 17,C 3,C 2,C 0) -179.91 -0.000007 0.01 -179.90 + 63. D(C 2,C 3,C 1,H 15) -179.78 -0.000059 0.05 -179.72 + 64. D(H 17,C 3,C 1,H 15) 0.34 -0.000023 0.02 0.36 + 65. D(C 1,C 3,C 2,C 0) 0.20 0.000029 -0.02 0.18 + 66. D(C 6,C 5,C 0,H 14) 179.93 0.000034 -0.06 179.87 + 67. D(C 10,C 5,C 0,C 2) 179.42 -0.000202 0.22 179.65 + 68. D(C 6,C 5,C 0,C 2) -0.29 -0.000087 0.07 -0.22 + 69. D(C 10,C 5,C 0,H 14) -0.36 -0.000081 0.09 -0.26 + 70. D(O 12,C 6,C 5,C 10) -2.82 0.000239 -0.24 -3.05 + 71. D(C 1,C 6,C 5,C 10) -179.16 0.000259 -0.27 -179.43 + 72. D(C 1,C 6,C 5,C 0) 0.52 0.000130 -0.10 0.42 + 73. D(O 12,C 6,C 1,H 15) 2.85 -0.000015 -0.02 2.83 + 74. D(O 12,C 6,C 1,C 3) -176.96 -0.000084 0.04 -176.92 + 75. D(O 12,C 6,C 5,C 0) 176.87 0.000110 -0.07 176.80 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000025 0.01 179.42 + 77. D(C 5,C 6,C 1,C 3) -0.40 -0.000094 0.07 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.52 -0.000048 0.04 1.55 + 79. D(C 5,C 10,O 9,H 13) -178.48 0.000143 -0.17 -178.65 + 80. D(O 9,C 10,C 5,C 6) -1.34 -0.000076 0.07 -1.28 + 81. D(O 9,C 10,C 5,C 0) 178.97 0.000051 -0.10 178.87 + 82. D(O 7,C 10,C 5,C 6) 178.66 0.000123 -0.15 178.51 + 83. D(O 7,C 10,C 5,C 0) -1.03 0.000250 -0.31 -1.35 + 84. D(O 8,C 11,C 4,H 18) -121.12 0.000537 -0.52 -121.64 + 85. D(O 12,C 11,C 4,H 20) -58.97 -0.000776 0.79 -58.18 + 86. D(O 12,C 11,C 4,H 19) -179.96 -0.000676 0.80 -179.16 + 87. D(O 12,C 11,C 4,H 18) 59.03 -0.000847 0.85 59.88 + 88. D(O 8,C 11,C 4,H 20) 120.88 0.000609 -0.59 120.30 + 89. D(O 8,C 11,C 4,H 19) -0.11 0.000708 -0.57 -0.68 + 90. D(C 6,O 12,C 11,O 8) 8.72 -0.000119 0.01 8.73 + 91. D(C 6,O 12,C 11,C 4) -171.42 0.001189 -1.32 -172.74 + 92. D(C 11,O 12,C 6,C 5) 76.59 0.000511 -0.53 76.06 + 93. D(C 11,O 12,C 6,C 1) -106.91 0.000504 -0.50 -107.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.084255 -0.171201 0.306709 + C 0.762432 2.094326 -0.560799 + C 2.804957 0.971894 0.019475 + C 2.139309 2.108287 -0.417931 + C -3.626220 0.918962 -0.043381 + C 0.695829 -0.207242 0.167367 + C 0.048385 0.947839 -0.267363 + O 0.652133 -2.482687 0.849674 + O -1.942832 1.230653 1.656769 + O -1.300098 -1.521205 0.387227 + C 0.044716 -1.489693 0.498068 + C -2.250286 1.057030 0.504563 + O -1.320716 0.994332 -0.499582 + H -1.663337 -2.369060 0.633664 + H 2.579637 -1.058772 0.642774 + H 0.228810 2.957838 -0.900855 + H 3.870361 0.976619 0.134096 + H 2.686998 3.001603 -0.645851 + H -3.714051 -0.033315 -0.547578 + H -4.344999 0.985262 0.757075 + H -3.813103 1.697210 -0.771600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.938670 -0.323523 0.579595 + 1 C 6.0000 0 12.011 1.440788 3.957703 -1.059757 + 2 C 6.0000 0 12.011 5.300600 1.836613 0.036802 + 3 C 6.0000 0 12.011 4.042708 3.984086 -0.789775 + 4 C 6.0000 0 12.011 -6.852563 1.736586 -0.081979 + 5 C 6.0000 0 12.011 1.314926 -0.391631 0.316279 + 6 C 6.0000 0 12.011 0.091435 1.791157 -0.505243 + 7 O 8.0000 0 15.999 1.232353 -4.691599 1.605651 + 8 O 8.0000 0 15.999 -3.671421 2.325598 3.130840 + 9 O 8.0000 0 15.999 -2.456830 -2.874661 0.731754 + 10 C 6.0000 0 12.011 0.084501 -2.815112 0.941212 + 11 C 6.0000 0 12.011 -4.252425 1.997497 0.953486 + 12 O 8.0000 0 15.999 -2.495792 1.879015 -0.944073 + 13 H 1.0000 0 1.008 -3.143252 -4.476875 1.197451 + 14 H 1.0000 0 1.008 4.874807 -2.000788 1.214666 + 15 H 1.0000 0 1.008 0.432387 5.589503 -1.702369 + 16 H 1.0000 0 1.008 7.313923 1.845543 0.253405 + 17 H 1.0000 0 1.008 5.077691 5.672207 -1.220482 + 18 H 1.0000 0 1.008 -7.018539 -0.062956 -1.034772 + 19 H 1.0000 0 1.008 -8.210857 1.861874 1.430664 + 20 H 1.0000 0 1.008 -7.205720 3.207262 -1.458112 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762680 0.000 0.000 + C 1 2 0 1.381514 60.382 0.000 + C 2 1 3 1.384340 59.999 0.090 + C 2 1 3 4.572688 102.291 187.526 + C 1 2 3 1.395866 60.917 180.013 + C 2 1 3 1.382172 60.020 180.199 + O 6 1 2 2.375943 90.822 179.086 + O 5 2 1 2.412770 51.458 65.534 + O 8 6 1 2.224750 62.777 178.922 + C 8 6 1 1.215985 31.138 178.791 + C 9 5 2 1.205094 29.502 343.128 + O 12 9 5 1.369795 122.300 178.307 + H 10 8 6 0.954742 84.054 181.316 + H 1 2 3 1.070572 178.961 183.817 + H 2 1 3 1.070534 178.604 167.050 + H 3 1 2 1.071563 120.006 179.965 + H 4 2 1 1.072345 119.634 179.986 + H 5 2 1 1.081091 104.573 308.648 + H 5 2 1 1.077853 135.092 88.799 + H 5 2 1 1.082080 84.534 201.649 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220708 0.000 0.000 + C 1 2 0 2.610683 60.382 0.000 + C 2 1 3 2.616023 59.999 0.090 + C 2 1 3 8.641128 102.291 187.526 + C 1 2 3 2.637804 60.917 180.013 + C 2 1 3 2.611927 60.020 180.199 + O 6 1 2 4.489881 90.822 179.086 + O 5 2 1 4.559474 51.458 65.534 + O 8 6 1 4.204169 62.777 178.922 + C 8 6 1 2.297879 31.138 178.791 + C 9 5 2 2.277298 29.502 343.128 + O 12 9 5 2.588537 122.300 178.307 + H 10 8 6 1.804200 84.054 181.316 + H 1 2 3 2.023088 178.961 183.817 + H 2 1 3 2.023015 178.604 167.050 + H 3 1 2 2.024960 120.006 179.965 + H 4 2 1 2.026438 119.634 179.986 + H 5 2 1 2.042966 104.573 308.648 + H 5 2 1 2.036848 135.092 88.799 + H 5 2 1 2.044835 84.534 201.649 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.974e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67542330 -644.6754233048 0.001583 0.001583 0.004475 0.000154 + *** Restarting incremental Fock matrix formation *** + 1 -644.67564129 -0.0002179863 0.000714 0.000945 0.002457 0.000075 + 2 -644.67568479 -0.0000434973 0.000340 0.000705 0.001634 0.000045 + 3 -644.67569145 -0.0000066574 0.000075 0.000132 0.000173 0.000008 + 4 -644.67569168 -0.0000002341 0.000048 0.000134 0.000132 0.000005 + 5 -644.67569178 -0.0000001020 0.000016 0.000034 0.000071 0.000002 + 6 -644.67569179 -0.0000000060 0.000008 0.000023 0.000028 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -644.67569179 Eh -17542.51742 eV + Last Energy change ... -8.0581e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5168e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 38 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675691788668 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000122472 -0.000087463 0.000049700 + 2 C : -0.000224584 -0.000118284 0.000052601 + 3 C : 0.000001174 0.000106605 -0.000028960 + 4 C : 0.000102801 -0.000039649 0.000029386 + 5 C : -0.000007196 -0.000132509 0.000005712 + 6 C : -0.000000041 -0.000124433 -0.000019588 + 7 C : 0.000155612 0.000394753 -0.000118828 + 8 O : 0.000018987 -0.000041528 -0.000014000 + 9 O : 0.000060563 0.000028400 -0.000000332 + 10 O : -0.000024473 -0.000017725 0.000074749 + 11 C : -0.000034406 0.000123029 -0.000056588 + 12 C : -0.000087423 0.000160403 -0.000094669 + 13 O : 0.000028524 -0.000388020 0.000141201 + 14 H : -0.000004590 -0.000001250 -0.000002788 + 15 H : 0.000050637 0.000033445 -0.000014828 + 16 H : 0.000083736 0.000039996 0.000000229 + 17 H : -0.000005681 -0.000020664 -0.000001633 + 18 H : -0.000008068 -0.000001879 0.000006844 + 19 H : 0.000003774 0.000049395 -0.000054292 + 20 H : 0.000014995 -0.000007851 0.000004951 + 21 H : -0.000001870 0.000045230 0.000041134 + +Norm of the cartesian gradient ... 0.000783708 +RMS gradient ... 0.000098738 +MAX gradient ... 0.000394753 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.627 sec + +One electron gradient .... 0.311 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.737 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675691789 Eh +Current gradient norm .... 0.000783708 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999905802 +Lowest eigenvalues of augmented Hessian: + -0.000003203 0.012384295 0.013768514 0.019877803 0.021187590 +Length of the computed step .... 0.013726696 +The final length of the internal step .... 0.013726696 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0014233920 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026843251 RMS(Int)= 0.0014233311 + Iter 1: RMS(Cart)= 0.0000060303 RMS(Int)= 0.0000031715 + Iter 2: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000109 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00005332 0.00000500 NO + RMS gradient 0.00005468 0.00010000 YES + MAX gradient 0.00029367 0.00030000 YES + RMS step 0.00142339 0.00200000 YES + MAX step 0.00475503 0.00400000 NO + .................................................... + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.27 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3815 0.000047 -0.0001 1.3815 + 2. B(C 3,C 2) 1.3877 -0.000052 0.0001 1.3878 + 3. B(C 3,C 1) 1.3843 0.000074 -0.0001 1.3843 + 4. B(C 5,C 0) 1.3959 -0.000052 0.0001 1.3959 + 5. B(C 6,C 5) 1.3937 0.000016 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3822 -0.000114 0.0001 1.3823 + 7. B(C 10,C 5) 1.4758 -0.000034 0.0000 1.4758 + 8. B(C 10,O 9) 1.3497 0.000023 -0.0000 1.3497 + 9. B(C 10,O 7) 1.2160 0.000039 -0.0000 1.2160 + 10. B(C 11,O 8) 1.2051 0.000019 -0.0000 1.2051 + 11. B(C 11,C 4) 1.4874 -0.000004 0.0000 1.4875 + 12. B(O 12,C 11) 1.3698 -0.000053 0.0000 1.3698 + 13. B(O 12,C 6) 1.3894 -0.000027 0.0000 1.3894 + 14. B(H 13,O 9) 0.9547 0.000002 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 -0.000009 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000010 0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 -0.000006 0.0000 1.0716 + 18. B(H 17,C 3) 1.0723 -0.000007 0.0000 1.0724 + 19. B(H 18,C 4) 1.0811 -0.000018 0.0000 1.0811 + 20. B(H 19,C 4) 1.0779 -0.000007 0.0000 1.0779 + 21. B(H 20,C 4) 1.0821 0.000005 -0.0000 1.0821 + 22. A(C 5,C 0,H 14) 118.05 0.000076 -0.02 118.03 + 23. A(C 2,C 0,C 5) 121.30 -0.000029 0.00 121.30 + 24. A(C 2,C 0,H 14) 120.65 -0.000048 0.01 120.67 + 25. A(C 3,C 1,C 6) 120.02 -0.000053 0.01 120.03 + 26. A(C 6,C 1,H 15) 118.62 0.000120 -0.02 118.60 + 27. A(C 3,C 1,H 15) 121.36 -0.000067 0.02 121.38 + 28. A(C 3,C 2,H 16) 120.47 0.000012 -0.00 120.46 + 29. A(C 0,C 2,H 16) 120.01 -0.000027 0.01 120.01 + 30. A(C 0,C 2,C 3) 119.53 0.000014 -0.00 119.53 + 31. A(C 1,C 3,H 17) 119.63 -0.000009 0.00 119.63 + 32. A(C 1,C 3,C 2) 120.09 0.000010 -0.00 120.09 + 33. A(C 2,C 3,H 17) 120.28 -0.000000 0.00 120.28 + 34. A(H 18,C 4,H 20) 107.80 -0.000003 -0.00 107.79 + 35. A(C 11,C 4,H 20) 109.93 -0.000044 0.01 109.94 + 36. A(H 18,C 4,H 19) 110.26 0.000018 -0.01 110.26 + 37. A(C 11,C 4,H 19) 109.73 -0.000018 0.01 109.74 + 38. A(H 19,C 4,H 20) 109.90 -0.000000 0.01 109.91 + 39. A(C 11,C 4,H 18) 109.19 0.000047 -0.01 109.18 + 40. A(C 0,C 5,C 10) 116.03 0.000051 -0.01 116.03 + 41. A(C 0,C 5,C 6) 118.15 -0.000009 0.00 118.15 + 42. A(C 6,C 5,C 10) 125.81 -0.000042 0.00 125.82 + 43. A(C 5,C 6,O 12) 122.52 -0.000294 0.04 122.57 + 44. A(C 1,C 6,O 12) 116.48 0.000227 -0.03 116.44 + 45. A(C 1,C 6,C 5) 120.91 0.000066 -0.01 120.90 + 46. A(C 10,O 9,H 13) 112.25 0.000008 0.00 112.25 + 47. A(O 7,C 10,O 9) 120.16 -0.000033 0.01 120.17 + 48. A(C 5,C 10,O 9) 116.20 0.000059 -0.01 116.19 + 49. A(C 5,C 10,O 7) 123.64 -0.000026 0.01 123.65 + 50. A(C 4,C 11,O 12) 110.70 0.000040 -0.01 110.69 + 51. A(C 4,C 11,O 8) 126.98 0.000047 -0.01 126.98 + 52. A(O 8,C 11,O 12) 122.30 -0.000086 0.01 122.31 + 53. A(C 6,O 12,C 11) 123.21 0.000056 -0.00 123.21 + 54. D(C 3,C 2,C 0,H 14) 179.83 0.000005 -0.01 179.83 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000002 0.00 179.98 + 56. D(H 16,C 2,C 0,H 14) -0.12 0.000004 -0.00 -0.12 + 57. D(C 3,C 2,C 0,C 5) -0.08 -0.000000 -0.00 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.90 0.000002 -0.01 -179.91 + 59. D(C 1,C 3,C 2,H 16) -179.88 -0.000009 0.02 -179.86 + 60. D(C 2,C 3,C 1,C 6) 0.02 0.000008 -0.02 0.00 + 61. D(H 17,C 3,C 2,H 16) 0.05 -0.000002 0.01 0.06 + 62. D(H 17,C 3,C 2,C 0) -179.90 -0.000004 0.01 -179.89 + 63. D(C 2,C 3,C 1,H 15) -179.72 0.000010 -0.01 -179.74 + 64. D(H 17,C 3,C 1,H 15) 0.35 0.000004 -0.01 0.35 + 65. D(C 1,C 3,C 2,C 0) 0.18 -0.000010 0.02 0.20 + 66. D(C 6,C 5,C 0,H 14) 179.87 0.000007 -0.02 179.85 + 67. D(C 10,C 5,C 0,C 2) 179.65 0.000023 -0.04 179.60 + 68. D(C 6,C 5,C 0,C 2) -0.22 0.000012 -0.02 -0.24 + 69. D(C 10,C 5,C 0,H 14) -0.26 0.000018 -0.04 -0.30 + 70. D(O 12,C 6,C 5,C 10) -3.05 -0.000027 0.07 -2.98 + 71. D(C 1,C 6,C 5,C 10) -179.43 -0.000026 0.05 -179.38 + 72. D(C 1,C 6,C 5,C 0) 0.42 -0.000013 0.02 0.45 + 73. D(O 12,C 6,C 1,H 15) 2.83 0.000020 -0.03 2.80 + 74. D(O 12,C 6,C 1,C 3) -176.92 0.000023 -0.03 -176.95 + 75. D(O 12,C 6,C 5,C 0) 176.80 -0.000015 0.05 176.85 + 76. D(C 5,C 6,C 1,H 15) 179.42 0.000001 -0.01 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.33 0.000004 -0.01 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.55 -0.000018 0.03 1.58 + 79. D(C 5,C 10,O 9,H 13) -178.65 0.000014 -0.02 -178.67 + 80. D(O 9,C 10,C 5,C 6) -1.28 -0.000061 0.22 -1.05 + 81. D(O 9,C 10,C 5,C 0) 178.87 -0.000073 0.25 179.11 + 82. D(O 7,C 10,C 5,C 6) 178.51 -0.000028 0.17 178.68 + 83. D(O 7,C 10,C 5,C 0) -1.35 -0.000040 0.19 -1.15 + 84. D(O 8,C 11,C 4,H 18) -121.64 -0.000039 0.20 -121.45 + 85. D(O 12,C 11,C 4,H 20) -58.18 -0.000075 0.24 -57.94 + 86. D(O 12,C 11,C 4,H 19) -179.15 -0.000035 0.22 -178.93 + 87. D(O 12,C 11,C 4,H 18) 59.89 -0.000076 0.24 60.12 + 88. D(O 8,C 11,C 4,H 20) 120.29 -0.000038 0.20 120.49 + 89. D(O 8,C 11,C 4,H 19) -0.68 0.000002 0.18 -0.50 + 90. D(C 6,O 12,C 11,O 8) 8.72 -0.000032 0.05 8.77 + 91. D(C 6,O 12,C 11,C 4) -172.73 0.000006 0.00 -172.72 + 92. D(C 11,O 12,C 6,C 5) 76.06 0.000068 -0.27 75.79 + 93. D(C 11,O 12,C 6,C 1) -107.41 0.000062 -0.25 -107.66 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.084083 -0.170590 0.307604 + C 0.762774 2.094384 -0.561776 + C 2.805033 0.972050 0.019447 + C 2.139596 2.108180 -0.419125 + C -3.626217 0.919348 -0.042713 + C 0.695614 -0.206580 0.168107 + C 0.048297 0.948278 -0.267334 + O 0.651566 -2.480974 0.854133 + O -1.942669 1.224944 1.658288 + O -1.299789 -1.521846 0.383036 + C 0.044517 -1.489034 0.499007 + C -2.250170 1.055081 0.505545 + O -1.320838 0.996022 -0.499104 + H -1.663354 -2.369547 0.629502 + H 2.579047 -1.058088 0.644500 + H 0.229029 2.957584 -0.902459 + H 3.870428 0.976755 0.134200 + H 2.687467 3.001160 -0.647950 + H -3.715375 -0.032866 -0.546861 + H -4.345129 0.986646 0.757546 + H -3.811730 1.697773 -0.771072 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.938346 -0.322368 0.581287 + 1 C 6.0000 0 12.011 1.441434 3.957812 -1.061603 + 2 C 6.0000 0 12.011 5.300744 1.836908 0.036750 + 3 C 6.0000 0 12.011 4.043251 3.983883 -0.792032 + 4 C 6.0000 0 12.011 -6.852556 1.737317 -0.080715 + 5 C 6.0000 0 12.011 1.314519 -0.390380 0.317676 + 6 C 6.0000 0 12.011 0.091269 1.791986 -0.505187 + 7 O 8.0000 0 15.999 1.231281 -4.688361 1.614077 + 8 O 8.0000 0 15.999 -3.671112 2.314809 3.133709 + 9 O 8.0000 0 15.999 -2.456246 -2.875873 0.723833 + 10 C 6.0000 0 12.011 0.084126 -2.813867 0.942987 + 11 C 6.0000 0 12.011 -4.252204 1.993815 0.955342 + 12 O 8.0000 0 15.999 -2.496021 1.882208 -0.943169 + 13 H 1.0000 0 1.008 -3.143284 -4.477794 1.189586 + 14 H 1.0000 0 1.008 4.873693 -1.999497 1.217928 + 15 H 1.0000 0 1.008 0.432801 5.589023 -1.705401 + 16 H 1.0000 0 1.008 7.314048 1.845799 0.253601 + 17 H 1.0000 0 1.008 5.078577 5.671371 -1.224448 + 18 H 1.0000 0 1.008 -7.021041 -0.062108 -1.033418 + 19 H 1.0000 0 1.008 -8.211104 1.864491 1.431554 + 20 H 1.0000 0 1.008 -7.203127 3.208326 -1.457115 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762568 0.000 0.000 + C 1 2 0 1.381459 60.384 0.000 + C 2 1 3 1.384261 60.001 0.099 + C 2 1 3 4.573114 102.278 187.530 + C 1 2 3 1.395923 60.919 180.022 + C 2 1 3 1.382292 60.026 180.203 + O 6 1 2 2.376013 90.817 179.135 + O 5 2 1 2.412700 51.522 65.316 + O 8 6 1 2.224780 62.771 179.128 + C 8 6 1 1.215963 31.136 178.966 + C 9 5 2 1.205083 29.506 343.133 + O 12 9 5 1.369841 122.311 178.261 + H 10 8 6 0.954736 84.063 181.312 + H 1 2 3 1.070580 178.947 183.561 + H 2 1 3 1.070544 178.587 167.388 + H 3 1 2 1.071567 120.011 179.956 + H 4 2 1 1.072351 119.635 179.986 + H 5 2 1 1.081123 104.627 308.582 + H 5 2 1 1.077858 135.101 88.830 + H 5 2 1 1.082067 84.451 201.608 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220497 0.000 0.000 + C 1 2 0 2.610579 60.384 0.000 + C 2 1 3 2.615874 60.001 0.099 + C 2 1 3 8.641934 102.278 187.530 + C 1 2 3 2.637913 60.919 180.022 + C 2 1 3 2.612153 60.026 180.203 + O 6 1 2 4.490014 90.817 179.135 + O 5 2 1 4.559343 51.522 65.316 + O 8 6 1 4.204225 62.771 179.128 + C 8 6 1 2.297837 31.136 178.966 + C 9 5 2 2.277277 29.506 343.133 + O 12 9 5 2.588625 122.311 178.261 + H 10 8 6 1.804190 84.063 181.312 + H 1 2 3 2.023103 178.947 183.561 + H 2 1 3 2.023034 178.587 167.388 + H 3 1 2 2.024968 120.011 179.956 + H 4 2 1 2.026450 119.635 179.986 + H 5 2 1 2.043026 104.627 308.582 + H 5 2 1 2.036856 135.101 88.830 + H 5 2 1 2.044809 84.451 201.608 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.975e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67566552 -644.6756655172 0.000561 0.000561 0.001179 0.000046 + *** Restarting incremental Fock matrix formation *** + 1 -644.67568875 -0.0000232353 0.000284 0.000377 0.000644 0.000023 + 2 -644.67569383 -0.0000050725 0.000132 0.000280 0.000391 0.000015 + 3 -644.67569469 -0.0000008615 0.000023 0.000042 0.000059 0.000002 + 4 -644.67569472 -0.0000000290 0.000011 0.000040 0.000065 0.000002 + 5 -644.67569472 -0.0000000094 0.000006 0.000006 0.000018 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -644.67569473 Eh -17542.51750 eV + Last Energy change ... -1.0627e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.5638e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 33 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675694726040 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000067670 -0.000055700 0.000038008 + 2 C : -0.000112770 -0.000065476 0.000055558 + 3 C : -0.000002879 0.000074723 -0.000018506 + 4 C : 0.000066942 -0.000034431 0.000011788 + 5 C : 0.000000138 -0.000088080 0.000012501 + 6 C : 0.000012471 -0.000075466 -0.000012364 + 7 C : 0.000056532 0.000279928 -0.000090420 + 8 O : 0.000024573 -0.000031724 -0.000033446 + 9 O : 0.000015222 0.000074604 -0.000001193 + 10 O : 0.000021978 -0.000003740 0.000054040 + 11 C : -0.000074725 0.000061285 -0.000012773 + 12 C : -0.000015070 0.000011726 -0.000027176 + 13 O : 0.000009958 -0.000275624 0.000046821 + 14 H : -0.000004513 0.000003653 0.000000238 + 15 H : 0.000026919 0.000015999 -0.000010266 + 16 H : 0.000049588 0.000025984 -0.000004402 + 17 H : -0.000003180 -0.000012371 0.000002770 + 18 H : -0.000006758 0.000001981 0.000003589 + 19 H : 0.000011729 0.000046756 -0.000045979 + 20 H : 0.000005928 -0.000001604 0.000001987 + 21 H : -0.000014414 0.000047578 0.000029224 + +Norm of the cartesian gradient ... 0.000507670 +RMS gradient ... 0.000063960 +MAX gradient ... 0.000279928 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.071 sec + +One electron gradient .... 0.303 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.184 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675694726 Eh +Current gradient norm .... 0.000507670 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996545115 +Lowest eigenvalues of augmented Hessian: + -0.000015631 0.002202636 0.013407665 0.019529921 0.021181654 +Length of the computed step .... 0.083341130 +The final length of the internal step .... 0.083341130 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0086420726 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0162603506 RMS(Int)= 0.9194391488 + Iter 1: RMS(Cart)= 0.0002290936 RMS(Int)= 0.0001233637 + Iter 2: RMS(Cart)= 0.0000049946 RMS(Int)= 0.0000024496 + Iter 3: RMS(Cart)= 0.0000001456 RMS(Int)= 0.0000000779 + Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000016 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000294 0.00000500 YES + RMS gradient 0.00003773 0.00010000 YES + MAX gradient 0.00020385 0.00030000 YES + RMS step 0.00864207 0.00200000 NO + MAX step 0.02694570 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.23 + Max(Dihed) 1.54 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3815 0.000032 -0.0003 1.3812 + 2. B(C 3,C 2) 1.3878 -0.000035 0.0003 1.3880 + 3. B(C 3,C 1) 1.3843 0.000046 -0.0004 1.3839 + 4. B(C 5,C 0) 1.3959 -0.000030 0.0003 1.3962 + 5. B(C 6,C 5) 1.3937 0.000025 -0.0002 1.3935 + 6. B(C 6,C 1) 1.3823 -0.000056 0.0005 1.3828 + 7. B(C 10,C 5) 1.4758 -0.000009 0.0001 1.4759 + 8. B(C 10,O 9) 1.3497 -0.000022 -0.0001 1.3496 + 9. B(C 10,O 7) 1.2160 0.000028 -0.0001 1.2158 + 10. B(C 11,O 8) 1.2051 0.000013 -0.0001 1.2050 + 11. B(C 11,C 4) 1.4875 -0.000003 0.0000 1.4875 + 12. B(O 12,C 11) 1.3698 -0.000021 0.0001 1.3700 + 13. B(O 12,C 6) 1.3894 -0.000022 -0.0000 1.3894 + 14. B(H 13,O 9) 0.9547 -0.000001 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 -0.000004 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000002 0.0000 1.0706 + 17. B(H 16,C 2) 1.0716 -0.000003 0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 -0.000003 0.0000 1.0724 + 19. B(H 18,C 4) 1.0811 -0.000021 0.0002 1.0813 + 20. B(H 19,C 4) 1.0779 -0.000003 0.0000 1.0779 + 21. B(H 20,C 4) 1.0821 0.000017 -0.0002 1.0819 + 22. A(C 5,C 0,H 14) 118.03 0.000042 -0.08 117.95 + 23. A(C 2,C 0,C 5) 121.30 -0.000020 0.02 121.33 + 24. A(C 2,C 0,H 14) 120.67 -0.000022 0.05 120.72 + 25. A(C 3,C 1,C 6) 120.03 -0.000029 0.04 120.07 + 26. A(C 6,C 1,H 15) 118.60 0.000071 -0.11 118.48 + 27. A(C 3,C 1,H 15) 121.38 -0.000042 0.08 121.45 + 28. A(C 3,C 2,H 16) 120.46 0.000008 -0.01 120.45 + 29. A(C 0,C 2,H 16) 120.01 -0.000018 0.03 120.04 + 30. A(C 0,C 2,C 3) 119.53 0.000010 -0.02 119.51 + 31. A(C 1,C 3,H 17) 119.63 -0.000011 0.01 119.64 + 32. A(C 1,C 3,C 2) 120.09 0.000010 -0.01 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000001 0.00 120.28 + 34. A(H 18,C 4,H 20) 107.79 -0.000003 -0.01 107.78 + 35. A(C 11,C 4,H 20) 109.94 -0.000024 0.05 109.99 + 36. A(H 18,C 4,H 19) 110.26 0.000020 -0.05 110.20 + 37. A(C 11,C 4,H 19) 109.74 -0.000007 0.02 109.76 + 38. A(H 19,C 4,H 20) 109.91 -0.000012 0.05 109.96 + 39. A(C 11,C 4,H 18) 109.18 0.000027 -0.06 109.12 + 40. A(C 0,C 5,C 10) 116.03 0.000029 -0.03 116.00 + 41. A(C 0,C 5,C 6) 118.15 0.000003 0.00 118.16 + 42. A(C 6,C 5,C 10) 125.82 -0.000031 0.02 125.84 + 43. A(C 5,C 6,O 12) 122.57 -0.000204 0.23 122.79 + 44. A(C 1,C 6,O 12) 116.44 0.000177 -0.18 116.26 + 45. A(C 1,C 6,C 5) 120.90 0.000027 -0.04 120.86 + 46. A(C 10,O 9,H 13) 112.25 0.000010 0.03 112.28 + 47. A(O 7,C 10,O 9) 120.17 -0.000004 0.03 120.19 + 48. A(C 5,C 10,O 9) 116.18 0.000027 -0.06 116.13 + 49. A(C 5,C 10,O 7) 123.65 -0.000022 0.02 123.67 + 50. A(C 4,C 11,O 12) 110.69 0.000013 -0.02 110.68 + 51. A(C 4,C 11,O 8) 126.98 0.000011 -0.01 126.96 + 52. A(O 8,C 11,O 12) 122.31 -0.000024 0.03 122.34 + 53. A(C 6,O 12,C 11) 123.21 0.000001 0.02 123.23 + 54. D(C 3,C 2,C 0,H 14) 179.83 0.000002 -0.01 179.82 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000004 0.03 180.01 + 56. D(H 16,C 2,C 0,H 14) -0.12 0.000001 -0.01 -0.13 + 57. D(C 3,C 2,C 0,C 5) -0.08 -0.000003 0.03 -0.05 + 58. D(H 17,C 3,C 1,C 6) -179.91 0.000001 -0.03 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.86 -0.000003 0.07 -179.79 + 60. D(C 2,C 3,C 1,C 6) 0.00 0.000003 -0.06 -0.05 + 61. D(H 17,C 3,C 2,H 16) 0.06 -0.000000 0.04 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.89 -0.000001 0.04 -179.85 + 63. D(C 2,C 3,C 1,H 15) -179.74 0.000009 -0.09 -179.83 + 64. D(H 17,C 3,C 1,H 15) 0.35 0.000006 -0.06 0.29 + 65. D(C 1,C 3,C 2,C 0) 0.20 -0.000004 0.07 0.27 + 66. D(C 6,C 5,C 0,H 14) 179.85 0.000006 -0.10 179.76 + 67. D(C 10,C 5,C 0,C 2) 179.60 0.000016 -0.21 179.39 + 68. D(C 6,C 5,C 0,C 2) -0.24 0.000011 -0.13 -0.37 + 69. D(C 10,C 5,C 0,H 14) -0.30 0.000011 -0.18 -0.48 + 70. D(O 12,C 6,C 5,C 10) -2.98 -0.000019 0.36 -2.62 + 71. D(C 1,C 6,C 5,C 10) -179.38 -0.000017 0.23 -179.15 + 72. D(C 1,C 6,C 5,C 0) 0.45 -0.000011 0.14 0.59 + 73. D(O 12,C 6,C 1,H 15) 2.80 0.000014 -0.15 2.65 + 74. D(O 12,C 6,C 1,C 3) -176.95 0.000019 -0.19 -177.14 + 75. D(O 12,C 6,C 5,C 0) 176.85 -0.000013 0.28 177.12 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000001 -0.02 179.40 + 77. D(C 5,C 6,C 1,C 3) -0.33 0.000004 -0.05 -0.39 + 78. D(O 7,C 10,O 9,H 13) 1.58 -0.000004 0.11 1.70 + 79. D(C 5,C 10,O 9,H 13) -178.67 0.000007 -0.12 -178.79 + 80. D(O 9,C 10,C 5,C 6) -1.05 -0.000052 1.46 0.40 + 81. D(O 9,C 10,C 5,C 0) 179.11 -0.000058 1.54 180.66 + 82. D(O 7,C 10,C 5,C 6) 178.68 -0.000040 1.22 179.90 + 83. D(O 7,C 10,C 5,C 0) -1.15 -0.000046 1.30 0.15 + 84. D(O 8,C 11,C 4,H 18) -121.45 -0.000058 1.32 -120.12 + 85. D(O 12,C 11,C 4,H 20) -57.93 -0.000042 1.33 -56.60 + 86. D(O 12,C 11,C 4,H 19) -178.93 -0.000008 1.22 -177.71 + 87. D(O 12,C 11,C 4,H 18) 60.12 -0.000044 1.31 61.43 + 88. D(O 8,C 11,C 4,H 20) 120.49 -0.000056 1.35 121.84 + 89. D(O 8,C 11,C 4,H 19) -0.50 -0.000022 1.23 0.73 + 90. D(C 6,O 12,C 11,O 8) 8.76 -0.000003 0.08 8.85 + 91. D(C 6,O 12,C 11,C 4) -172.72 -0.000016 0.09 -172.63 + 92. D(C 11,O 12,C 6,C 5) 75.79 0.000060 -1.54 74.25 + 93. D(C 11,O 12,C 6,C 1) -107.66 0.000053 -1.42 -109.07 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082916 -0.167227 0.312171 + C 0.765004 2.095115 -0.567274 + C 2.805573 0.972618 0.018616 + C 2.141584 2.107616 -0.425849 + C -3.626128 0.921005 -0.038896 + C 0.694221 -0.202489 0.172060 + C 0.048102 0.951423 -0.267069 + O 0.646648 -2.469193 0.883786 + O -1.941389 1.190291 1.666812 + O -1.298211 -1.525509 0.357214 + C 0.042672 -1.484327 0.504921 + C -2.249591 1.044842 0.510984 + O -1.321273 1.006375 -0.495784 + H -1.663832 -2.372058 0.604519 + H 2.575545 -1.054333 0.653572 + H 0.230907 2.956976 -0.910841 + H 3.870967 0.976684 0.133502 + H 2.690717 2.998558 -0.659607 + H -3.721940 -0.030975 -0.542684 + H -4.345625 0.993189 0.760415 + H -3.804686 1.700096 -0.768050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.936140 -0.316013 0.589918 + 1 C 6.0000 0 12.011 1.445647 3.959194 -1.071993 + 2 C 6.0000 0 12.011 5.301765 1.837982 0.035180 + 3 C 6.0000 0 12.011 4.047007 3.982817 -0.804737 + 4 C 6.0000 0 12.011 -6.852388 1.740447 -0.073502 + 5 C 6.0000 0 12.011 1.311887 -0.382648 0.325147 + 6 C 6.0000 0 12.011 0.090899 1.797929 -0.504688 + 7 O 8.0000 0 15.999 1.221987 -4.666098 1.670114 + 8 O 8.0000 0 15.999 -3.668693 2.249325 3.149819 + 9 O 8.0000 0 15.999 -2.453264 -2.882793 0.675037 + 10 C 6.0000 0 12.011 0.080637 -2.804971 0.954163 + 11 C 6.0000 0 12.011 -4.251110 1.974465 0.965621 + 12 O 8.0000 0 15.999 -2.496844 1.901773 -0.936896 + 13 H 1.0000 0 1.008 -3.144186 -4.482541 1.142375 + 14 H 1.0000 0 1.008 4.867075 -1.992400 1.235071 + 15 H 1.0000 0 1.008 0.436350 5.587875 -1.721240 + 16 H 1.0000 0 1.008 7.315067 1.845665 0.252282 + 17 H 1.0000 0 1.008 5.084719 5.666454 -1.246477 + 18 H 1.0000 0 1.008 -7.033447 -0.058535 -1.025525 + 19 H 1.0000 0 1.008 -8.212042 1.876856 1.436976 + 20 H 1.0000 0 1.008 -7.189815 3.212716 -1.451404 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761975 0.000 0.000 + C 1 2 0 1.381179 60.396 0.000 + C 2 1 3 1.383883 60.014 0.133 + C 2 1 3 4.575997 102.178 187.524 + C 1 2 3 1.396190 60.931 180.082 + C 2 1 3 1.382788 60.052 180.216 + O 6 1 2 2.376292 90.799 179.542 + O 5 2 1 2.412530 51.894 64.037 + O 8 6 1 2.224926 62.744 180.447 + C 8 6 1 1.215848 31.124 180.137 + C 9 5 2 1.205024 29.514 343.352 + O 12 9 5 1.369977 122.341 178.277 + H 10 8 6 0.954717 84.109 181.273 + H 1 2 3 1.070605 178.883 182.187 + H 2 1 3 1.070561 178.510 170.059 + H 3 1 2 1.071578 120.036 179.923 + H 4 2 1 1.072366 119.644 179.981 + H 5 2 1 1.081318 104.899 308.244 + H 5 2 1 1.077861 135.154 88.976 + H 5 2 1 1.081911 84.018 201.396 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219377 0.000 0.000 + C 1 2 0 2.610050 60.396 0.000 + C 2 1 3 2.615159 60.014 0.133 + C 2 1 3 8.647382 102.178 187.524 + C 1 2 3 2.638417 60.931 180.082 + C 2 1 3 2.613090 60.052 180.216 + O 6 1 2 4.490541 90.799 179.542 + O 5 2 1 4.559021 51.894 64.037 + O 8 6 1 4.204500 62.744 180.447 + C 8 6 1 2.297620 31.124 180.137 + C 9 5 2 2.277165 29.514 343.352 + O 12 9 5 2.588881 122.341 178.277 + H 10 8 6 1.804153 84.109 181.273 + H 1 2 3 2.023150 178.883 182.187 + H 2 1 3 2.023068 178.510 170.059 + H 3 1 2 2.024988 120.036 179.923 + H 4 2 1 2.026478 119.644 179.981 + H 5 2 1 2.043395 104.899 308.244 + H 5 2 1 2.036863 135.154 88.976 + H 5 2 1 2.044516 84.018 201.396 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.977e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6745475352 0.000000000000 0.00227068 0.00008657 0.0170615 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.67478879 -0.0002412574 0.001051 0.001051 0.007197 0.000261 + *** Restarting incremental Fock matrix formation *** + 2 -644.67558452 -0.0007957250 0.001348 0.001785 0.002938 0.000101 + 3 -644.67568402 -0.0000994998 0.000634 0.001385 0.001878 0.000069 + 4 -644.67570275 -0.0000187331 0.000101 0.000195 0.000304 0.000010 + 5 -644.67570344 -0.0000006849 0.000051 0.000188 0.000316 0.000010 + 6 -644.67570366 -0.0000002255 0.000024 0.000028 0.000069 0.000003 + 7 -644.67570368 -0.0000000182 0.000012 0.000009 0.000025 0.000001 + 8 -644.67570368 -0.0000000049 0.000005 0.000012 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -644.67570369 Eh -17542.51774 eV + Last Energy change ... -9.4906e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.8823e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 47 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675703685075 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000170486 0.000122791 0.000012216 + 2 C : 0.000342225 0.000108851 -0.000016288 + 3 C : -0.000015718 -0.000104006 0.000015647 + 4 C : -0.000118956 0.000029989 -0.000006563 + 5 C : 0.000015858 -0.000015494 0.000041865 + 6 C : 0.000043391 0.000139367 0.000001455 + 7 C : -0.000273001 -0.000247925 0.000062061 + 8 O : 0.000021124 0.000021783 -0.000063426 + 9 O : -0.000094395 0.000096075 -0.000064288 + 10 O : 0.000164291 0.000019609 0.000022270 + 11 C : -0.000130029 -0.000140468 0.000049658 + 12 C : 0.000147710 -0.000213895 0.000217044 + 13 O : -0.000008986 0.000167588 -0.000233403 + 14 H : -0.000043356 0.000018228 0.000002513 + 15 H : -0.000086282 -0.000057825 0.000005750 + 16 H : -0.000102253 -0.000054404 -0.000002190 + 17 H : 0.000007931 0.000023657 0.000007771 + 18 H : -0.000002542 0.000007735 -0.000012284 + 19 H : 0.000006101 0.000028073 -0.000025493 + 20 H : -0.000018066 0.000018447 -0.000015310 + 21 H : -0.000025532 0.000031823 0.000000997 + +Norm of the cartesian gradient ... 0.000828398 +RMS gradient ... 0.000104368 +MAX gradient ... 0.000342225 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.420 sec + +One electron gradient .... 0.306 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.529 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675703685 Eh +Current gradient norm .... 0.000828398 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999739137 +Lowest eigenvalues of augmented Hessian: + -0.000001832 0.001710112 0.013402772 0.020012755 0.021182815 +Length of the computed step .... 0.022845780 +The final length of the internal step .... 0.022845780 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0023689970 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0042575427 RMS(Int)= 0.6507583999 + Iter 1: RMS(Cart)= 0.0000175434 RMS(Int)= 0.0000098058 + Iter 2: RMS(Cart)= 0.0000001218 RMS(Int)= 0.0000000549 + Iter 3: RMS(Cart)= 0.0000000011 RMS(Int)= 0.0000000006 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000896 0.00000500 NO + RMS gradient 0.00005485 0.00010000 YES + MAX gradient 0.00019799 0.00030000 YES + RMS step 0.00236900 0.00200000 NO + MAX step 0.00838296 0.00400000 NO + .................................................... + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.48 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.000051 -0.0000 1.3812 + 2. B(C 3,C 2) 1.3880 0.000052 0.0000 1.3880 + 3. B(C 3,C 1) 1.3839 -0.000095 0.0000 1.3839 + 4. B(C 5,C 0) 1.3962 0.000053 0.0000 1.3962 + 5. B(C 6,C 5) 1.3935 -0.000010 -0.0000 1.3935 + 6. B(C 6,C 1) 1.3828 0.000121 0.0000 1.3828 + 7. B(C 10,C 5) 1.4759 0.000067 -0.0001 1.4759 + 8. B(C 10,O 9) 1.3496 -0.000124 0.0001 1.3497 + 9. B(C 10,O 7) 1.2158 -0.000027 -0.0000 1.2158 + 10. B(C 11,O 8) 1.2050 -0.000074 0.0000 1.2051 + 11. B(C 11,C 4) 1.4875 0.000014 -0.0000 1.4875 + 12. B(O 12,C 11) 1.3700 0.000091 -0.0001 1.3699 + 13. B(O 12,C 6) 1.3894 -0.000005 0.0000 1.3895 + 14. B(H 13,O 9) 0.9547 0.000001 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 0.000010 -0.0000 1.0706 + 16. B(H 15,C 1) 1.0706 0.000008 -0.0000 1.0706 + 17. B(H 16,C 2) 1.0716 0.000009 -0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 0.000008 -0.0000 1.0724 + 19. B(H 18,C 4) 1.0813 -0.000013 0.0000 1.0814 + 20. B(H 19,C 4) 1.0779 0.000002 0.0000 1.0779 + 21. B(H 20,C 4) 1.0819 0.000026 -0.0001 1.0819 + 22. A(C 5,C 0,H 14) 117.95 -0.000114 0.00 117.96 + 23. A(C 2,C 0,C 5) 121.33 0.000018 0.00 121.33 + 24. A(C 2,C 0,H 14) 120.72 0.000096 -0.01 120.71 + 25. A(C 3,C 1,C 6) 120.07 0.000074 -0.00 120.06 + 26. A(C 6,C 1,H 15) 118.48 -0.000153 0.00 118.48 + 27. A(C 3,C 1,H 15) 121.45 0.000080 0.00 121.45 + 28. A(C 3,C 2,H 16) 120.45 -0.000009 -0.00 120.45 + 29. A(C 0,C 2,H 16) 120.04 0.000032 -0.00 120.04 + 30. A(C 0,C 2,C 3) 119.51 -0.000023 0.00 119.51 + 31. A(C 1,C 3,H 17) 119.64 -0.000008 0.00 119.65 + 32. A(C 1,C 3,C 2) 120.08 -0.000001 -0.00 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000009 -0.00 120.28 + 34. A(H 18,C 4,H 20) 107.78 -0.000012 0.00 107.78 + 35. A(C 11,C 4,H 20) 109.99 0.000002 0.02 110.01 + 36. A(H 18,C 4,H 19) 110.20 0.000006 -0.02 110.18 + 37. A(C 11,C 4,H 19) 109.76 0.000029 -0.00 109.76 + 38. A(H 19,C 4,H 20) 109.96 -0.000034 0.02 109.98 + 39. A(C 11,C 4,H 18) 109.12 0.000010 -0.02 109.10 + 40. A(C 0,C 5,C 10) 116.00 -0.000043 0.00 116.00 + 41. A(C 0,C 5,C 6) 118.16 0.000041 -0.00 118.15 + 42. A(C 6,C 5,C 10) 125.84 0.000002 0.00 125.85 + 43. A(C 5,C 6,O 12) 122.79 0.000198 0.02 122.81 + 44. A(C 1,C 6,O 12) 116.26 -0.000089 -0.02 116.24 + 45. A(C 1,C 6,C 5) 120.86 -0.000109 0.01 120.86 + 46. A(C 10,O 9,H 13) 112.28 0.000082 -0.01 112.27 + 47. A(O 7,C 10,O 9) 120.19 0.000077 -0.00 120.19 + 48. A(C 5,C 10,O 9) 116.13 -0.000079 -0.00 116.13 + 49. A(C 5,C 10,O 7) 123.67 0.000001 0.00 123.68 + 50. A(C 4,C 11,O 12) 110.68 -0.000047 0.00 110.68 + 51. A(C 4,C 11,O 8) 126.96 -0.000060 0.00 126.97 + 52. A(O 8,C 11,O 12) 122.34 0.000105 -0.01 122.34 + 53. A(C 6,O 12,C 11) 123.23 -0.000169 0.03 123.25 + 54. D(C 3,C 2,C 0,H 14) 179.82 -0.000005 0.01 179.83 + 55. D(H 16,C 2,C 0,C 5) -179.99 -0.000005 0.01 -179.98 + 56. D(H 16,C 2,C 0,H 14) -0.13 -0.000007 0.02 -0.11 + 57. D(C 3,C 2,C 0,C 5) -0.05 -0.000003 0.01 -0.04 + 58. D(H 17,C 3,C 1,C 6) -179.94 -0.000001 -0.01 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.79 0.000005 0.01 -179.78 + 60. D(C 2,C 3,C 1,C 6) -0.05 0.000002 -0.03 -0.08 + 61. D(H 17,C 3,C 2,H 16) 0.09 0.000007 -0.01 0.09 + 62. D(H 17,C 3,C 2,C 0) -179.85 0.000005 -0.00 -179.85 + 63. D(C 2,C 3,C 1,H 15) -179.83 0.000001 -0.02 -179.85 + 64. D(H 17,C 3,C 1,H 15) 0.29 -0.000002 -0.01 0.28 + 65. D(C 1,C 3,C 2,C 0) 0.27 0.000003 0.01 0.28 + 66. D(C 6,C 5,C 0,H 14) 179.76 0.000000 -0.02 179.73 + 67. D(C 10,C 5,C 0,C 2) 179.39 -0.000008 -0.02 179.37 + 68. D(C 6,C 5,C 0,C 2) -0.37 -0.000001 -0.02 -0.40 + 69. D(C 10,C 5,C 0,H 14) -0.48 -0.000006 -0.02 -0.50 + 70. D(O 12,C 6,C 5,C 10) -2.62 0.000010 0.03 -2.59 + 71. D(C 1,C 6,C 5,C 10) -179.15 0.000013 0.01 -179.14 + 72. D(C 1,C 6,C 5,C 0) 0.59 0.000005 0.01 0.60 + 73. D(O 12,C 6,C 1,H 15) 2.65 -0.000012 -0.02 2.63 + 74. D(O 12,C 6,C 1,C 3) -177.14 -0.000013 -0.01 -177.15 + 75. D(O 12,C 6,C 5,C 0) 177.12 0.000002 0.04 177.16 + 76. D(C 5,C 6,C 1,H 15) 179.40 -0.000004 0.01 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.39 -0.000006 0.01 -0.37 + 78. D(O 7,C 10,O 9,H 13) 1.70 0.000018 0.00 1.70 + 79. D(C 5,C 10,O 9,H 13) -178.79 0.000004 -0.04 -178.83 + 80. D(O 9,C 10,C 5,C 6) 0.40 -0.000034 0.48 0.89 + 81. D(O 9,C 10,C 5,C 0) -179.34 -0.000027 0.48 -178.87 + 82. D(O 7,C 10,C 5,C 6) 179.90 -0.000049 0.43 180.33 + 83. D(O 7,C 10,C 5,C 0) 0.15 -0.000041 0.43 0.58 + 84. D(O 8,C 11,C 4,H 18) -120.12 -0.000068 0.39 -119.73 + 85. D(O 12,C 11,C 4,H 20) -56.60 0.000022 0.32 -56.29 + 86. D(O 12,C 11,C 4,H 19) -177.71 0.000045 0.28 -177.43 + 87. D(O 12,C 11,C 4,H 18) 61.43 0.000014 0.32 61.75 + 88. D(O 8,C 11,C 4,H 20) 121.84 -0.000060 0.39 122.23 + 89. D(O 8,C 11,C 4,H 19) 0.73 -0.000037 0.36 1.09 + 90. D(C 6,O 12,C 11,O 8) 8.84 0.000034 -0.03 8.81 + 91. D(C 6,O 12,C 11,C 4) -172.63 -0.000046 0.04 -172.59 + 92. D(C 11,O 12,C 6,C 5) 74.25 -0.000017 -0.29 73.96 + 93. D(C 11,O 12,C 6,C 1) -109.07 -0.000021 -0.26 -109.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082587 -0.166712 0.312648 + C 0.765537 2.095681 -0.567918 + C 2.805741 0.972496 0.017897 + C 2.142208 2.107499 -0.427264 + C -3.626067 0.920950 -0.038020 + C 0.693840 -0.201473 0.172863 + C 0.048221 0.952502 -0.266731 + O 0.644559 -2.465442 0.893100 + O -1.941180 1.183108 1.668724 + O -1.298002 -1.526518 0.349706 + C 0.041839 -1.482780 0.506626 + C -2.249548 1.043126 0.512237 + O -1.321261 1.008676 -0.494632 + H -1.663918 -2.372800 0.597460 + H 2.574934 -1.053679 0.654789 + H 0.231707 2.957636 -0.911652 + H 3.871174 0.976071 0.132345 + H 2.691759 2.997952 -0.661877 + H -3.722993 -0.031704 -0.540426 + H -4.345714 0.994922 0.760997 + H -3.803244 1.699169 -0.768353 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935520 -0.315039 0.590818 + 1 C 6.0000 0 12.011 1.446655 3.960263 -1.073210 + 2 C 6.0000 0 12.011 5.302083 1.837752 0.033820 + 3 C 6.0000 0 12.011 4.048186 3.982597 -0.807412 + 4 C 6.0000 0 12.011 -6.852274 1.740342 -0.071847 + 5 C 6.0000 0 12.011 1.311168 -0.380730 0.326664 + 6 C 6.0000 0 12.011 0.091124 1.799969 -0.504049 + 7 O 8.0000 0 15.999 1.218040 -4.659010 1.687715 + 8 O 8.0000 0 15.999 -3.668299 2.235750 3.153432 + 9 O 8.0000 0 15.999 -2.452868 -2.884701 0.660848 + 10 C 6.0000 0 12.011 0.079064 -2.802047 0.957384 + 11 C 6.0000 0 12.011 -4.251029 1.971222 0.967989 + 12 O 8.0000 0 15.999 -2.496822 1.906122 -0.934718 + 13 H 1.0000 0 1.008 -3.144349 -4.483943 1.129036 + 14 H 1.0000 0 1.008 4.865920 -1.991165 1.237372 + 15 H 1.0000 0 1.008 0.437863 5.589121 -1.722773 + 16 H 1.0000 0 1.008 7.315458 1.844506 0.250096 + 17 H 1.0000 0 1.008 5.086687 5.665309 -1.250766 + 18 H 1.0000 0 1.008 -7.035437 -0.059912 -1.021256 + 19 H 1.0000 0 1.008 -8.212209 1.880131 1.438075 + 20 H 1.0000 0 1.008 -7.187089 3.210963 -1.451977 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761962 0.000 0.000 + C 1 2 0 1.381168 60.397 0.000 + C 2 1 3 1.383888 60.015 0.140 + C 2 1 3 4.576786 102.146 187.491 + C 1 2 3 1.396197 60.933 180.099 + C 2 1 3 1.382792 60.049 180.204 + O 6 1 2 2.376284 90.802 179.722 + O 5 2 1 2.412581 51.968 63.804 + O 8 6 1 2.224950 62.744 180.861 + C 8 6 1 1.215837 31.121 180.521 + C 9 5 2 1.205051 29.511 343.450 + O 12 9 5 1.369922 122.336 178.361 + H 10 8 6 0.954709 84.098 181.246 + H 1 2 3 1.070597 178.889 181.330 + H 2 1 3 1.070558 178.511 170.592 + H 3 1 2 1.071568 120.036 179.920 + H 4 2 1 1.072360 119.647 179.991 + H 5 2 1 1.081367 104.971 308.283 + H 5 2 1 1.077864 135.142 89.095 + H 5 2 1 1.081852 83.935 201.455 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219352 0.000 0.000 + C 1 2 0 2.610029 60.397 0.000 + C 2 1 3 2.615169 60.015 0.140 + C 2 1 3 8.648873 102.146 187.491 + C 1 2 3 2.638430 60.933 180.099 + C 2 1 3 2.613098 60.049 180.204 + O 6 1 2 4.490526 90.802 179.722 + O 5 2 1 4.559117 51.968 63.804 + O 8 6 1 4.204545 62.744 180.861 + C 8 6 1 2.297599 31.121 180.521 + C 9 5 2 2.277216 29.511 343.450 + O 12 9 5 2.588778 122.336 178.361 + H 10 8 6 1.804139 84.098 181.246 + H 1 2 3 2.023135 178.889 181.330 + H 2 1 3 2.023061 178.511 170.592 + H 3 1 2 2.024969 120.036 179.920 + H 4 2 1 2.026466 119.647 179.991 + H 5 2 1 2.043488 104.971 308.283 + H 5 2 1 2.036867 135.142 89.095 + H 5 2 1 2.044404 83.935 201.455 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.976e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67562126 -644.6756212586 0.001096 0.001096 0.002031 0.000079 + *** Restarting incremental Fock matrix formation *** + 1 -644.67568810 -0.0000668437 0.000451 0.000556 0.001051 0.000038 + 2 -644.67570255 -0.0000144521 0.000198 0.000396 0.000593 0.000024 + 3 -644.67570497 -0.0000024131 0.000037 0.000062 0.000108 0.000004 + 4 -644.67570505 -0.0000000821 0.000019 0.000064 0.000115 0.000003 + 5 -644.67570508 -0.0000000284 0.000004 0.000008 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -644.67570508 Eh -17542.51778 eV + Last Energy change ... -1.7001e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1347e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 34 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675705079688 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000168235 0.000117475 -0.000009676 + 2 C : 0.000300908 0.000113739 -0.000006830 + 3 C : -0.000011658 -0.000114099 0.000037323 + 4 C : -0.000109190 0.000034774 -0.000036813 + 5 C : 0.000019263 -0.000032709 0.000020852 + 6 C : 0.000002458 0.000131321 0.000011400 + 7 C : -0.000192948 -0.000277102 0.000076147 + 8 O : 0.000012082 0.000016754 -0.000037275 + 9 O : -0.000063964 0.000056220 -0.000057289 + 10 O : 0.000109418 0.000010673 0.000002453 + 11 C : -0.000069323 -0.000101766 0.000027101 + 12 C : 0.000084231 -0.000105708 0.000193229 + 13 O : -0.000005573 0.000144138 -0.000194930 + 14 H : -0.000035851 0.000020043 -0.000002214 + 15 H : -0.000079489 -0.000044936 0.000003547 + 16 H : -0.000096670 -0.000048607 -0.000002447 + 17 H : 0.000000366 0.000024010 0.000004112 + 18 H : -0.000000222 0.000003097 -0.000004851 + 19 H : -0.000003506 0.000017269 -0.000015463 + 20 H : -0.000012402 0.000011683 -0.000010329 + 21 H : -0.000016165 0.000023731 0.000001953 + +Norm of the cartesian gradient ... 0.000701952 +RMS gradient ... 0.000088438 +MAX gradient ... 0.000300908 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.883 sec + +One electron gradient .... 0.316 sec ( 0.9%) +Prescreening matrices .... 0.077 sec ( 0.2%) +Two electron gradient .... 35.958 sec ( 97.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675705080 Eh +Current gradient norm .... 0.000701952 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999814165 +Lowest eigenvalues of augmented Hessian: + -0.000001529 0.001490367 0.013188794 0.017430180 0.021193169 +Length of the computed step .... 0.019281457 +The final length of the internal step .... 0.019281457 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0019993940 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0033513554 RMS(Int)= 0.0019995584 + Iter 1: RMS(Cart)= 0.0000114558 RMS(Int)= 0.0000063730 + Iter 2: RMS(Cart)= 0.0000000649 RMS(Int)= 0.0000000294 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000139 0.00000500 YES + RMS gradient 0.00004607 0.00010000 YES + MAX gradient 0.00016800 0.00030000 YES + RMS step 0.00199939 0.00200000 YES + MAX step 0.00747317 0.00400000 NO + .................................................... + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.43 Max(Improp) 0.00 + ----------------------------------------------------------------- + + The energies and gradients are converged + and the convergence on bond distances, angles, dihedrals and impropers + is acceptable. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.000057 0.0001 1.3812 + 2. B(C 3,C 2) 1.3880 0.000059 -0.0001 1.3880 + 3. B(C 3,C 1) 1.3839 -0.000086 0.0001 1.3840 + 4. B(C 5,C 0) 1.3962 0.000054 -0.0001 1.3961 + 5. B(C 6,C 5) 1.3935 -0.000052 0.0001 1.3935 + 6. B(C 6,C 1) 1.3828 0.000113 -0.0001 1.3827 + 7. B(C 10,C 5) 1.4759 0.000038 -0.0001 1.4758 + 8. B(C 10,O 9) 1.3497 -0.000074 0.0001 1.3498 + 9. B(C 10,O 7) 1.2158 -0.000019 0.0000 1.2158 + 10. B(C 11,O 8) 1.2051 -0.000065 0.0001 1.2051 + 11. B(C 11,C 4) 1.4875 0.000011 -0.0000 1.4874 + 12. B(O 12,C 11) 1.3699 0.000092 -0.0002 1.3698 + 13. B(O 12,C 6) 1.3895 0.000013 0.0000 1.3895 + 14. B(H 13,O 9) 0.9547 -0.000005 0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 0.000002 -0.0000 1.0706 + 16. B(H 15,C 1) 1.0706 0.000010 -0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 0.000001 -0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 0.000004 -0.0000 1.0724 + 19. B(H 18,C 4) 1.0814 -0.000008 0.0000 1.0814 + 20. B(H 19,C 4) 1.0779 0.000001 0.0000 1.0779 + 21. B(H 20,C 4) 1.0819 0.000018 -0.0001 1.0818 + 22. A(C 5,C 0,H 14) 117.96 -0.000100 0.03 117.98 + 23. A(C 2,C 0,C 5) 121.33 0.000016 -0.00 121.33 + 24. A(C 2,C 0,H 14) 120.71 0.000084 -0.02 120.69 + 25. A(C 3,C 1,C 6) 120.06 0.000056 -0.01 120.05 + 26. A(C 6,C 1,H 15) 118.48 -0.000137 0.03 118.51 + 27. A(C 3,C 1,H 15) 121.45 0.000081 -0.02 121.43 + 28. A(C 3,C 2,H 16) 120.45 -0.000012 0.00 120.46 + 29. A(C 0,C 2,H 16) 120.04 0.000031 -0.01 120.03 + 30. A(C 0,C 2,C 3) 119.51 -0.000019 0.00 119.52 + 31. A(C 1,C 3,H 17) 119.65 0.000001 0.00 119.65 + 32. A(C 1,C 3,C 2) 120.08 -0.000007 0.00 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000007 -0.00 120.27 + 34. A(H 18,C 4,H 20) 107.78 -0.000008 0.01 107.79 + 35. A(C 11,C 4,H 20) 110.01 -0.000003 0.02 110.03 + 36. A(H 18,C 4,H 19) 110.18 -0.000001 -0.02 110.17 + 37. A(C 11,C 4,H 19) 109.76 0.000017 -0.01 109.75 + 38. A(H 19,C 4,H 20) 109.98 -0.000023 0.02 110.00 + 39. A(C 11,C 4,H 18) 109.10 0.000017 -0.02 109.07 + 40. A(C 0,C 5,C 10) 116.00 -0.000014 -0.00 116.00 + 41. A(C 0,C 5,C 6) 118.15 0.000033 -0.01 118.14 + 42. A(C 6,C 5,C 10) 125.85 -0.000019 0.01 125.86 + 43. A(C 5,C 6,O 12) 122.81 0.000168 -0.02 122.80 + 44. A(C 1,C 6,O 12) 116.24 -0.000089 -0.00 116.24 + 45. A(C 1,C 6,C 5) 120.86 -0.000079 0.02 120.88 + 46. A(C 10,O 9,H 13) 112.27 0.000072 -0.03 112.25 + 47. A(O 7,C 10,O 9) 120.19 0.000065 -0.02 120.17 + 48. A(C 5,C 10,O 9) 116.13 -0.000082 0.02 116.14 + 49. A(C 5,C 10,O 7) 123.68 0.000017 -0.00 123.68 + 50. A(C 4,C 11,O 12) 110.68 -0.000035 0.01 110.69 + 51. A(C 4,C 11,O 8) 126.97 -0.000035 0.01 126.97 + 52. A(O 8,C 11,O 12) 122.34 0.000069 -0.01 122.32 + 53. A(C 6,O 12,C 11) 123.25 -0.000139 0.04 123.29 + 54. D(C 3,C 2,C 0,H 14) 179.83 -0.000009 0.04 179.87 + 55. D(H 16,C 2,C 0,C 5) -179.98 -0.000004 0.02 -179.96 + 56. D(H 16,C 2,C 0,H 14) -0.11 -0.000007 0.03 -0.08 + 57. D(C 3,C 2,C 0,C 5) -0.04 -0.000006 0.03 -0.01 + 58. D(H 17,C 3,C 1,C 6) -179.94 -0.000000 -0.01 -179.95 + 59. D(C 1,C 3,C 2,H 16) -179.78 0.000007 -0.01 -179.79 + 60. D(C 2,C 3,C 1,C 6) -0.08 -0.000005 -0.00 -0.08 + 61. D(H 17,C 3,C 2,H 16) 0.09 0.000002 -0.01 0.08 + 62. D(H 17,C 3,C 2,C 0) -179.85 0.000005 -0.02 -179.87 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000004 -0.01 -179.86 + 64. D(H 17,C 3,C 1,H 15) 0.28 0.000001 -0.01 0.27 + 65. D(C 1,C 3,C 2,C 0) 0.28 0.000010 -0.02 0.26 + 66. D(C 6,C 5,C 0,H 14) 179.73 0.000000 -0.02 179.71 + 67. D(C 10,C 5,C 0,C 2) 179.37 -0.000015 0.03 179.40 + 68. D(C 6,C 5,C 0,C 2) -0.40 -0.000003 -0.01 -0.41 + 69. D(C 10,C 5,C 0,H 14) -0.50 -0.000012 0.02 -0.47 + 70. D(O 12,C 6,C 5,C 10) -2.59 0.000020 -0.05 -2.64 + 71. D(C 1,C 6,C 5,C 10) -179.14 0.000021 -0.06 -179.20 + 72. D(C 1,C 6,C 5,C 0) 0.60 0.000007 -0.01 0.59 + 73. D(O 12,C 6,C 1,H 15) 2.63 -0.000012 0.01 2.65 + 74. D(O 12,C 6,C 1,C 3) -177.15 -0.000012 0.01 -177.14 + 75. D(O 12,C 6,C 5,C 0) 177.16 0.000007 -0.00 177.16 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000004 0.02 179.43 + 77. D(C 5,C 6,C 1,C 3) -0.37 -0.000004 0.02 -0.36 + 78. D(O 7,C 10,O 9,H 13) 1.70 0.000015 -0.02 1.68 + 79. D(C 5,C 10,O 9,H 13) -178.83 -0.000001 -0.04 -178.87 + 80. D(O 9,C 10,C 5,C 6) 0.89 -0.000013 0.43 1.31 + 81. D(O 9,C 10,C 5,C 0) -178.87 -0.000000 0.38 -178.49 + 82. D(O 7,C 10,C 5,C 6) -179.67 -0.000030 0.40 -179.27 + 83. D(O 7,C 10,C 5,C 0) 0.58 -0.000017 0.36 0.94 + 84. D(O 8,C 11,C 4,H 18) -119.73 -0.000036 0.35 -119.38 + 85. D(O 12,C 11,C 4,H 20) -56.29 0.000006 0.26 -56.03 + 86. D(O 12,C 11,C 4,H 19) -177.43 0.000025 0.23 -177.21 + 87. D(O 12,C 11,C 4,H 18) 61.75 0.000005 0.26 62.01 + 88. D(O 8,C 11,C 4,H 20) 122.23 -0.000035 0.35 122.58 + 89. D(O 8,C 11,C 4,H 19) 1.09 -0.000017 0.31 1.40 + 90. D(C 6,O 12,C 11,O 8) 8.81 0.000033 -0.09 8.72 + 91. D(C 6,O 12,C 11,C 4) -172.59 -0.000008 -0.01 -172.60 + 92. D(C 11,O 12,C 6,C 5) 73.96 -0.000004 -0.15 73.81 + 93. D(C 11,O 12,C 6,C 1) -109.34 -0.000005 -0.14 -109.48 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082345 -0.166626 0.312225 + C 0.765728 2.096387 -0.567787 + C 2.805834 0.972259 0.016728 + C 2.142589 2.107554 -0.427899 + C -3.626108 0.921115 -0.037837 + C 0.693584 -0.200870 0.173110 + C 0.048363 0.953472 -0.266334 + O 0.642968 -2.462186 0.901249 + O -1.941351 1.177405 1.670056 + O -1.297878 -1.527659 0.344498 + C 0.041196 -1.481526 0.508257 + C -2.249714 1.041846 0.512976 + O -1.321218 1.010000 -0.493573 + H -1.663493 -2.373822 0.593116 + H 2.574901 -1.053421 0.654512 + H 0.232422 2.958836 -0.911033 + H 3.871352 0.975225 0.130379 + H 2.692448 2.997745 -0.662759 + H -3.723970 -0.032338 -0.538639 + H -4.345977 0.996996 0.760804 + H -3.801842 1.698289 -0.769529 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935062 -0.314878 0.590021 + 1 C 6.0000 0 12.011 1.447017 3.961597 -1.072962 + 2 C 6.0000 0 12.011 5.302258 1.837303 0.031611 + 3 C 6.0000 0 12.011 4.048907 3.982699 -0.808613 + 4 C 6.0000 0 12.011 -6.852350 1.740654 -0.071502 + 5 C 6.0000 0 12.011 1.310684 -0.379590 0.327130 + 6 C 6.0000 0 12.011 0.091394 1.801800 -0.503299 + 7 O 8.0000 0 15.999 1.215033 -4.652858 1.703113 + 8 O 8.0000 0 15.999 -3.668622 2.224973 3.155948 + 9 O 8.0000 0 15.999 -2.452633 -2.886857 0.651008 + 10 C 6.0000 0 12.011 0.077849 -2.799678 0.960467 + 11 C 6.0000 0 12.011 -4.251343 1.968803 0.969384 + 12 O 8.0000 0 15.999 -2.496740 1.908624 -0.932718 + 13 H 1.0000 0 1.008 -3.143546 -4.485874 1.120827 + 14 H 1.0000 0 1.008 4.865858 -1.990677 1.236849 + 15 H 1.0000 0 1.008 0.439214 5.591390 -1.721603 + 16 H 1.0000 0 1.008 7.315795 1.842908 0.246381 + 17 H 1.0000 0 1.008 5.087989 5.664917 -1.252433 + 18 H 1.0000 0 1.008 -7.037284 -0.061110 -1.017881 + 19 H 1.0000 0 1.008 -8.212706 1.884050 1.437711 + 20 H 1.0000 0 1.008 -7.184441 3.209302 -1.454198 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762088 0.000 0.000 + C 1 2 0 1.381237 60.394 0.000 + C 2 1 3 1.383994 60.013 0.129 + C 2 1 3 4.577154 102.129 187.438 + C 1 2 3 1.396131 60.935 180.118 + C 2 1 3 1.382657 60.040 180.180 + O 6 1 2 2.376194 90.802 179.923 + O 5 2 1 2.412672 52.023 63.649 + O 8 6 1 2.224903 62.753 181.196 + C 8 6 1 1.215840 31.121 180.841 + C 9 5 2 1.205113 29.507 343.521 + O 12 9 5 1.369766 122.324 178.457 + H 10 8 6 0.954713 84.067 181.217 + H 1 2 3 1.070596 178.916 180.195 + H 2 1 3 1.070538 178.535 171.025 + H 3 1 2 1.071566 120.029 179.922 + H 4 2 1 1.072354 119.648 179.999 + H 5 2 1 1.081412 105.046 308.382 + H 5 2 1 1.077867 135.116 89.260 + H 5 2 1 1.081784 83.863 201.569 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219590 0.000 0.000 + C 1 2 0 2.610159 60.394 0.000 + C 2 1 3 2.615369 60.013 0.129 + C 2 1 3 8.649567 102.129 187.438 + C 1 2 3 2.638305 60.935 180.118 + C 2 1 3 2.612844 60.040 180.180 + O 6 1 2 4.490357 90.802 179.923 + O 5 2 1 4.559290 52.023 63.649 + O 8 6 1 4.204457 62.753 181.196 + C 8 6 1 2.297605 31.121 180.841 + C 9 5 2 2.277333 29.507 343.521 + O 12 9 5 2.588483 122.324 178.457 + H 10 8 6 1.804146 84.067 181.217 + H 1 2 3 2.023134 178.916 180.195 + H 2 1 3 2.023024 178.535 171.025 + H 3 1 2 2.024967 120.029 179.922 + H 4 2 1 2.026456 119.648 179.999 + H 5 2 1 2.043573 105.046 308.382 + H 5 2 1 2.036873 135.116 89.260 + H 5 2 1 2.044275 83.863 201.569 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.003 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 786.6234319033 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.975e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.011 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67565085 -644.6756508483 0.000944 0.000944 0.001527 0.000065 + *** Restarting incremental Fock matrix formation *** + 1 -644.67569487 -0.0000440226 0.000379 0.000467 0.000791 0.000031 + 2 -644.67570438 -0.0000095065 0.000167 0.000329 0.000468 0.000020 + 3 -644.67570596 -0.0000015855 0.000032 0.000047 0.000082 0.000003 + 4 -644.67570602 -0.0000000545 0.000017 0.000046 0.000093 0.000003 + 5 -644.67570603 -0.0000000172 0.000009 0.000009 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -644.67570604 Eh -17542.51781 eV + +Components: +Nuclear Repulsion : 786.62343190 Eh 21405.11180 eV +Electronic Energy : -1431.29913794 Eh -38947.62960 eV + +One Electron Energy: -2442.03401571 Eh -66451.12388 eV +Two Electron Energy: 1010.73487777 Eh 27503.49427 eV + +Virial components: +Potential Energy : -1289.63547712 Eh -35092.76541 eV +Kinetic Energy : 644.95977109 Eh 17550.24761 eV +Virial Ratio : 1.99955956 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.8385e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8584e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4194e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.1037e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1116e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.624316 -561.2162 + 1 2.0000 -20.620434 -561.1105 + 2 2.0000 -20.570455 -559.7506 + 3 2.0000 -20.569021 -559.7115 + 4 2.0000 -11.423581 -310.8514 + 5 2.0000 -11.415105 -310.6208 + 6 2.0000 -11.341644 -308.6218 + 7 2.0000 -11.277544 -306.8776 + 8 2.0000 -11.268830 -306.6405 + 9 2.0000 -11.266177 -306.5683 + 10 2.0000 -11.256831 -306.3139 + 11 2.0000 -11.254330 -306.2459 + 12 2.0000 -11.245428 -306.0037 + 13 2.0000 -1.498218 -40.7686 + 14 2.0000 -1.487540 -40.4780 + 15 2.0000 -1.391611 -37.8677 + 16 2.0000 -1.382649 -37.6238 + 17 2.0000 -1.191538 -32.4234 + 18 2.0000 -1.073238 -29.2043 + 19 2.0000 -1.064582 -28.9687 + 20 2.0000 -1.022195 -27.8153 + 21 2.0000 -0.925800 -25.1923 + 22 2.0000 -0.877431 -23.8761 + 23 2.0000 -0.837293 -22.7839 + 24 2.0000 -0.804462 -21.8905 + 25 2.0000 -0.734349 -19.9827 + 26 2.0000 -0.718642 -19.5552 + 27 2.0000 -0.699506 -19.0345 + 28 2.0000 -0.693736 -18.8775 + 29 2.0000 -0.674936 -18.3659 + 30 2.0000 -0.668253 -18.1841 + 31 2.0000 -0.647860 -17.6292 + 32 2.0000 -0.636071 -17.3084 + 33 2.0000 -0.625817 -17.0293 + 34 2.0000 -0.591342 -16.0912 + 35 2.0000 -0.585447 -15.9308 + 36 2.0000 -0.576766 -15.6946 + 37 2.0000 -0.561945 -15.2913 + 38 2.0000 -0.538652 -14.6575 + 39 2.0000 -0.522391 -14.2150 + 40 2.0000 -0.519538 -14.1374 + 41 2.0000 -0.487260 -13.2590 + 42 2.0000 -0.471613 -12.8332 + 43 2.0000 -0.464034 -12.6270 + 44 2.0000 -0.454437 -12.3659 + 45 2.0000 -0.365680 -9.9507 + 46 2.0000 -0.353622 -9.6226 + 47 0.0000 0.074344 2.0230 + 48 0.0000 0.127751 3.4763 + 49 0.0000 0.169790 4.6202 + 50 0.0000 0.211670 5.7598 + 51 0.0000 0.220069 5.9884 + 52 0.0000 0.233328 6.3492 + 53 0.0000 0.256847 6.9892 + 54 0.0000 0.285272 7.7626 + 55 0.0000 0.295490 8.0407 + 56 0.0000 0.313976 8.5437 + 57 0.0000 0.320131 8.7112 + 58 0.0000 0.330892 9.0040 + 59 0.0000 0.351111 9.5542 + 60 0.0000 0.371783 10.1167 + 61 0.0000 0.406133 11.0514 + 62 0.0000 0.421114 11.4591 + 63 0.0000 0.429285 11.6814 + 64 0.0000 0.457599 12.4519 + 65 0.0000 0.484908 13.1950 + 66 0.0000 0.498577 13.5670 + 67 0.0000 0.498840 13.5741 + 68 0.0000 0.538803 14.6616 + 69 0.0000 0.576460 15.6863 + 70 0.0000 0.601467 16.3668 + 71 0.0000 0.705396 19.1948 + 72 0.0000 0.716005 19.4835 + 73 0.0000 0.738431 20.0937 + 74 0.0000 0.745870 20.2962 + 75 0.0000 0.747928 20.3522 + 76 0.0000 0.758314 20.6348 + 77 0.0000 0.786753 21.4087 + 78 0.0000 0.798789 21.7361 + 79 0.0000 0.813319 22.1315 + 80 0.0000 0.815470 22.1901 + 81 0.0000 0.840638 22.8749 + 82 0.0000 0.846793 23.0424 + 83 0.0000 0.855682 23.2843 + 84 0.0000 0.861119 23.4322 + 85 0.0000 0.868182 23.6244 + 86 0.0000 0.874281 23.7904 + 87 0.0000 0.893501 24.3134 + 88 0.0000 0.925448 25.1827 + 89 0.0000 0.948112 25.7994 + 90 0.0000 0.953503 25.9461 + 91 0.0000 0.961270 26.1575 + 92 0.0000 0.994206 27.0537 + 93 0.0000 1.026990 27.9458 + 94 0.0000 1.044538 28.4233 + 95 0.0000 1.093942 29.7677 + 96 0.0000 1.114968 30.3398 + 97 0.0000 1.129131 30.7252 + 98 0.0000 1.137843 30.9623 + 99 0.0000 1.144254 31.1367 + 100 0.0000 1.157238 31.4900 + 101 0.0000 1.177787 32.0492 + 102 0.0000 1.208639 32.8887 + 103 0.0000 1.213007 33.0076 + 104 0.0000 1.225627 33.3510 + 105 0.0000 1.230174 33.4747 + 106 0.0000 1.240143 33.7460 + 107 0.0000 1.264510 34.4091 + 108 0.0000 1.268205 34.5096 + 109 0.0000 1.279472 34.8162 + 110 0.0000 1.290083 35.1049 + 111 0.0000 1.313186 35.7336 + 112 0.0000 1.342394 36.5284 + 113 0.0000 1.343744 36.5651 + 114 0.0000 1.361326 37.0436 + 115 0.0000 1.383930 37.6587 + 116 0.0000 1.434193 39.0264 + 117 0.0000 1.439021 39.1577 + 118 0.0000 1.481813 40.3222 + 119 0.0000 1.491887 40.5963 + 120 0.0000 1.543959 42.0133 + 121 0.0000 1.564994 42.5857 + 122 0.0000 1.592424 43.3321 + 123 0.0000 1.705527 46.4097 + 124 0.0000 1.717743 46.7422 + 125 0.0000 1.760824 47.9145 + 126 0.0000 1.834689 49.9244 + 127 0.0000 1.892681 51.5025 + 128 0.0000 2.072227 56.3882 + 129 0.0000 2.120047 57.6894 + 130 0.0000 2.225399 60.5562 + 131 0.0000 2.382287 64.8253 + 132 0.0000 2.413547 65.6760 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160485 + 1 C : -0.210772 + 2 C : -0.209288 + 3 C : -0.165361 + 4 C : -0.518852 + 5 C : -0.131286 + 6 C : 0.432721 + 7 O : -0.555576 + 8 O : -0.541464 + 9 O : -0.752793 + 10 C : 0.807189 + 11 C : 0.781285 + 12 O : -0.787851 + 13 H : 0.447818 + 14 H : 0.271756 + 15 H : 0.231558 + 16 H : 0.218579 + 17 H : 0.221349 + 18 H : 0.215086 + 19 H : 0.203145 + 20 H : 0.203241 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.172404 s : 3.172404 + pz : 0.933070 p : 2.988081 + px : 0.952626 + py : 1.102385 + 1 C s : 3.165412 s : 3.165412 + pz : 1.046106 p : 3.045360 + px : 0.977795 + py : 1.021459 + 2 C s : 3.172742 s : 3.172742 + pz : 1.013805 p : 3.036545 + px : 1.120206 + py : 0.902535 + 3 C s : 3.180527 s : 3.180527 + pz : 0.942824 p : 2.984833 + px : 0.969913 + py : 1.072096 + 4 C s : 3.378449 s : 3.378449 + pz : 1.104975 p : 3.140402 + px : 0.894660 + py : 1.140767 + 5 C s : 3.124626 s : 3.124626 + pz : 1.101843 p : 3.006660 + px : 0.990687 + py : 0.914130 + 6 C s : 3.096486 s : 3.096486 + pz : 0.942502 p : 2.470793 + px : 0.550428 + py : 0.977863 + 7 O s : 3.958128 s : 3.958128 + pz : 1.456224 p : 4.597448 + px : 1.690207 + py : 1.451017 + 8 O s : 3.963925 s : 3.963925 + pz : 1.352627 p : 4.577540 + px : 1.784979 + py : 1.439933 + 9 O s : 3.925593 s : 3.925593 + pz : 1.850476 p : 4.827200 + px : 1.394719 + py : 1.582005 + 10 C s : 2.881063 s : 2.881063 + pz : 0.721979 p : 2.311748 + px : 0.669492 + py : 0.920277 + 11 C s : 2.974984 s : 2.974984 + pz : 0.689621 p : 2.243731 + px : 0.865573 + py : 0.688537 + 12 O s : 3.960026 s : 3.960026 + pz : 1.650700 p : 4.827825 + px : 1.320871 + py : 1.856254 + 13 H s : 0.552182 s : 0.552182 + 14 H s : 0.728244 s : 0.728244 + 15 H s : 0.768442 s : 0.768442 + 16 H s : 0.781421 s : 0.781421 + 17 H s : 0.778651 s : 0.778651 + 18 H s : 0.784914 s : 0.784914 + 19 H s : 0.796855 s : 0.796855 + 20 H s : 0.796759 s : 0.796759 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.053337 + 1 C : -0.140076 + 2 C : -0.135129 + 3 C : -0.072845 + 4 C : -0.335087 + 5 C : -0.122147 + 6 C : 0.198487 + 7 O : -0.371421 + 8 O : -0.346344 + 9 O : -0.399218 + 10 C : 0.383349 + 11 C : 0.386951 + 12 O : -0.320673 + 13 H : 0.329859 + 14 H : 0.155647 + 15 H : 0.142013 + 16 H : 0.132231 + 17 H : 0.133652 + 18 H : 0.150557 + 19 H : 0.138720 + 20 H : 0.144811 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.933617 s : 2.933617 + pz : 0.943573 p : 3.119720 + px : 1.070043 + py : 1.106104 + 1 C s : 2.933119 s : 2.933119 + pz : 1.043974 p : 3.206958 + px : 1.084530 + py : 1.078454 + 2 C s : 2.929900 s : 2.929900 + pz : 1.028259 p : 3.205229 + px : 1.109462 + py : 1.067509 + 3 C s : 2.937426 s : 2.937426 + pz : 0.953614 p : 3.135419 + px : 1.088382 + py : 1.093423 + 4 C s : 2.985945 s : 2.985945 + pz : 1.142392 p : 3.349142 + px : 1.046768 + py : 1.159981 + 5 C s : 2.902326 s : 2.902326 + pz : 1.091832 p : 3.219821 + px : 1.083854 + py : 1.044135 + 6 C s : 2.880773 s : 2.880773 + pz : 0.971938 p : 2.920739 + px : 0.851620 + py : 1.097181 + 7 O s : 3.621624 s : 3.621624 + pz : 1.468200 p : 4.749796 + px : 1.747025 + py : 1.534571 + 8 O s : 3.618606 s : 3.618606 + pz : 1.461903 p : 4.727738 + px : 1.826238 + py : 1.439597 + 9 O s : 3.553148 s : 3.553148 + pz : 1.839536 p : 4.846070 + px : 1.421892 + py : 1.584642 + 10 C s : 2.884261 s : 2.884261 + pz : 0.769923 p : 2.732390 + px : 0.913339 + py : 1.049128 + 11 C s : 2.902272 s : 2.902272 + pz : 0.988710 p : 2.710776 + px : 0.997914 + py : 0.724153 + 12 O s : 3.508727 s : 3.508727 + pz : 1.661355 p : 4.811946 + px : 1.312288 + py : 1.838303 + 13 H s : 0.670141 s : 0.670141 + 14 H s : 0.844353 s : 0.844353 + 15 H s : 0.857987 s : 0.857987 + 16 H s : 0.867769 s : 0.867769 + 17 H s : 0.866348 s : 0.866348 + 18 H s : 0.849443 s : 0.849443 + 19 H s : 0.861280 s : 0.861280 + 20 H s : 0.855189 s : 0.855189 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1605 6.0000 -0.1605 3.8460 3.8460 -0.0000 + 1 C 6.2108 6.0000 -0.2108 3.8476 3.8476 -0.0000 + 2 C 6.2093 6.0000 -0.2093 3.8430 3.8430 -0.0000 + 3 C 6.1654 6.0000 -0.1654 3.8434 3.8434 -0.0000 + 4 C 6.5189 6.0000 -0.5189 3.6741 3.6741 -0.0000 + 5 C 6.1313 6.0000 -0.1313 3.6870 3.6870 -0.0000 + 6 C 5.5673 6.0000 0.4327 3.6097 3.6097 -0.0000 + 7 O 8.5556 8.0000 -0.5556 1.8631 1.8631 -0.0000 + 8 O 8.5415 8.0000 -0.5415 1.8716 1.8716 0.0000 + 9 O 8.7528 8.0000 -0.7528 1.5924 1.5924 -0.0000 + 10 C 5.1928 6.0000 0.8072 3.6737 3.6737 -0.0000 + 11 C 5.2187 6.0000 0.7813 3.5243 3.5243 -0.0000 + 12 O 8.7879 8.0000 -0.7879 1.4582 1.4582 -0.0000 + 13 H 0.5522 1.0000 0.4478 0.7834 0.7834 -0.0000 + 14 H 0.7282 1.0000 0.2718 0.9105 0.9105 -0.0000 + 15 H 0.7684 1.0000 0.2316 0.9225 0.9225 -0.0000 + 16 H 0.7814 1.0000 0.2186 0.9282 0.9282 0.0000 + 17 H 0.7787 1.0000 0.2213 0.9259 0.9259 -0.0000 + 18 H 0.7849 1.0000 0.2151 0.9208 0.9208 -0.0000 + 19 H 0.7969 1.0000 0.2031 0.9244 0.9244 -0.0000 + 20 H 0.7968 1.0000 0.2032 0.9231 0.9231 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4608 B( 0-C , 5-C ) : 1.3873 B( 0-C , 14-H ) : 0.9053 +B( 1-C , 3-C ) : 1.4370 B( 1-C , 6-C ) : 1.4424 B( 1-C , 15-H ) : 0.9270 +B( 2-C , 3-C ) : 1.4276 B( 2-C , 16-H ) : 0.9352 B( 3-C , 17-H ) : 0.9320 +B( 4-C , 11-C ) : 0.9063 B( 4-C , 18-H ) : 0.9326 B( 4-C , 19-H ) : 0.9451 +B( 4-C , 20-H ) : 0.9356 B( 5-C , 6-C ) : 1.3571 B( 5-C , 10-C ) : 0.9661 +B( 6-C , 12-O ) : 0.7044 B( 7-O , 10-C ) : 1.8127 B( 8-O , 11-C ) : 1.8439 +B( 9-O , 10-C ) : 0.8655 B( 9-O , 13-H ) : 0.7528 B( 11-C , 12-O ) : 0.7829 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 34 sec + +Total time .... 34.489 sec +Sum of individual times .... 34.485 sec (100.0%) + +Fock matrix formation .... 34.344 sec ( 99.6%) +Diagonalization .... 0.018 sec ( 0.1%) +Density matrix formation .... 0.004 sec ( 0.0%) +Population analysis .... 0.040 sec ( 0.1%) +Initial guess .... 0.028 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.026 sec ( 0.1%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.049 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675706036270 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw +Electron density file ... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.27198 -2.94486 1.35055 +Nuclear contribution : -2.52035 3.56056 -2.36980 + ----------------------------------------- +Total Dipole Moment : -0.24838 0.61570 -1.01925 + ----------------------------------------- +Magnitude (a.u.) : 1.21641 +Magnitude (Debye) : 3.09186 + + +Timings for individual modules: + +Sum of individual times ... 1118.748 sec (= 18.646 min) +GTO integral calculation ... 8.216 sec (= 0.137 min) 0.7 % +SCF iterations ... 662.997 sec (= 11.050 min) 59.3 % +SCF Gradient evaluation ... 443.200 sec (= 7.387 min) 39.6 % +Geometry relaxation ... 4.335 sec (= 0.072 min) 0.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 18 minutes 41 seconds 497 msec